diff --git a/ChangeLog b/ChangeLog index bc565598..a824d647 100644 --- a/ChangeLog +++ b/ChangeLog @@ -3,6 +3,16 @@ -Name -changes +-------------- +September 30, 2024 +Name: Xin Jing +Changes: (All files) +1. Release kronecker product solver and latest exact exchange +2. Release latest SQ method, including exact exchange +3. Release OFDFT +4. Add reading intial density features +5. update documentations and test suite + -------------- September 18, 2024 Name: Lucas Timmerman diff --git a/doc/.LaTeX/Introduction.tex b/doc/.LaTeX/Introduction.tex index 36f495cc..7e0ec355 100644 --- a/doc/.LaTeX/Introduction.tex +++ b/doc/.LaTeX/Introduction.tex @@ -311,13 +311,14 @@ \hyperlink{MAXIT_FOCK}{\texttt{MAXIT\_FOCK}} $\vert$ \hyperlink{MINIT_FOCK}{\texttt{MINIT\_FOCK}} $\vert$ \hyperlink{TOL_SCF_INIT}{\texttt{TOL\_SCF\_INIT}} $\vert$ - \hyperlink{ACE_FLAG}{\texttt{ACE\_FLAG}} $\vert$ + \hyperlink{EXX_ACC}{\texttt{EXX\_ACC}} $\vert$ \hyperlink{EXX_METHOD}{\texttt{EXX\_METHOD}} $\vert$ \hyperlink{EXX_MEM}{\texttt{EXX\_MEM}} $\vert$ \hyperlink{EXX_FRAC}{\texttt{EXX\_FRAC}} $\vert$ \hyperlink{EXX_ACE_VALENCE_STATES}{\texttt{EXX\_ACE\_VALENCE\_STATES}} $\vert$ \hyperlink{EXX_DOWNSAMPLING}{\texttt{EXX\_DOWNSAMPLING}} $\vert$ - \hyperlink{EXX_DIVERGENCE}{\texttt{EXX\_DIVERGENCE}} + \hyperlink{EXX_DIVERGENCE}{\texttt{EXX\_DIVERGENCE}} $\vert$ + \hyperlink{READ_INIT_DENS}{\texttt{READ\_INIT\_DENS}} \end{block} \vspace{-2mm} @@ -412,5 +413,9 @@ \hyperlink{EIG_PARAL_MAXNP}{\texttt{EIG\_PARAL\_MAXNP}} \end{block} + \begin{block}{Orbital Free DFT} + \hyperlink{OFDFT_FLAG}{\texttt{OFDFT\_FLAG}} $\vert$ \hyperlink{TOL_OFDFT}{\texttt{TOL\_OFDFT}} $\vert$ \hyperlink{OFDFT_LAMBDA}{\texttt{OFDFT\_LAMBDA}} + \end{block} + \end{frame} diff --git a/doc/.LaTeX/Manual.tex b/doc/.LaTeX/Manual.tex index 53d8934d..df1b77ab 100644 --- a/doc/.LaTeX/Manual.tex +++ b/doc/.LaTeX/Manual.tex @@ -100,6 +100,6 @@ \include{BandStructure} \include{Print} \include{Paral} -\include{SQ} +\include{OFDFT} \end{document} diff --git a/doc/.LaTeX/OFDFT.tex b/doc/.LaTeX/OFDFT.tex new file mode 100644 index 00000000..ce409914 --- /dev/null +++ b/doc/.LaTeX/OFDFT.tex @@ -0,0 +1,121 @@ + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks,c]{} \label{OFDFT} + +\begin{center} +\Huge \textbf{Orbital Free DFT} +\end{center} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\textbf{Comments}} \label{OFDFT_COMMENTS} +The code will fail with the following options if OFDFT is activated and the related input options are listed. +\begin{itemize} + \item Polarized calculation: \texttt{SPIN\_TYP}. + \item K-point calculation: \texttt{KPOINT\_GRID}, \texttt{KPOINT\_SHIFT}. + \item Dirichlet boundary condition in any direction: \texttt{BC} + \item Define number of states/orbitals: \texttt{NSTATES} + \item Define SCF related variables: \texttt{TOL\_SCF, CHEB\_DEGREE} + \item CS and SQ3 method: \texttt{CS\_FLAG, SQ3\_FLAG} + \item Hybrid functionals: \texttt{EXCHANGE\_CORRELATION} + \item Stress and pressure calculation: \texttt{CALC\_STRESS, CALC\_PRES} + \item Print eigenvalues into file: \texttt{PRINT\_EIGEN} +\end{itemize} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{OFDFT\_FLAG}} \label{OFDFT_FLAG} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +0 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{OFDFT\_FLAG}: 1 +\end{block} +\end{columns} + +\begin{block}{Description} +Flag for Orbital-free DFT calculation. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{TOL\_OFDFT}} \label{TOL_OFDFT} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +$10^{-3}$ +\end{block} + +\column{0.45\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{TOL\_OFDFT}: 1E-6 +\end{block} +\end{columns} + +\begin{block}{Description} +The tolerance on the normalized residual (l2-norm of residual/sqrt(N), N is number of nodes) for convergence of NLCG. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{OFDFT\_LAMBDA}} \label{OFDFT_LAMBDA} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +0.2 +\end{block} + +\column{0.45\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{OFDFT\_LAMBDA}: 0.3 +\end{block} +\end{columns} + +\begin{block}{Description} +The coefficient in front of Laplacian operator is -lambda/2. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \ No newline at end of file diff --git a/doc/.LaTeX/SCF.tex b/doc/.LaTeX/SCF.tex index 6818c4ca..01f34bcb 100644 --- a/doc/.LaTeX/SCF.tex +++ b/doc/.LaTeX/SCF.tex @@ -1000,375 +1000,409 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \begin{frame}[allowframebreaks]{\texttt{TOL\_FOCK}} \label{TOL_FOCK} -\vspace*{-12pt} -\begin{columns} -\column{0.4\linewidth} -\begin{block}{Type} -Double -\end{block} - -\begin{block}{Default} -$0.2*$\hyperlink{TOL_SCF}{\texttt{TOL\_SCF}} -\end{block} - -\column{0.4\linewidth} -\begin{block}{Unit} -No unit -\end{block} - -\begin{block}{Example} -\texttt{TOL\_FOCK}: 1e-6 -\end{block} -\end{columns} - -\begin{block}{Description} -The tolerance on the Hartree-Fock outer loop, measured by the exact exchange energy difference per atom in 2 consecutive outer loops. -\end{block} - -\begin{block}{Remark} -Only active when using hybrid functionals, like PBE0 and HSE. -\end{block} - -\end{frame} -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - - - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -\begin{frame}[allowframebreaks]{\texttt{MAXIT\_FOCK}} \label{MAXIT_FOCK} -\vspace*{-12pt} -\begin{columns} -\column{0.4\linewidth} -\begin{block}{Type} -Integer -\end{block} - -\begin{block}{Default} -20 -\end{block} - -\column{0.4\linewidth} -\begin{block}{Unit} -No unit -\end{block} - -\begin{block}{Example} -\texttt{MAXIT\_FOCK}: 50 -\end{block} -\end{columns} - -\begin{block}{Description} -The maximum number of iterations for Hartree-Fock outer loop. -\end{block} - -\begin{block}{Remark} -Only active when using hybrid functionals, like PBE0 and HSE. -\end{block} - -\end{frame} -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -\begin{frame}[allowframebreaks]{\texttt{MINIT\_FOCK}} \label{MINIT_FOCK} -\vspace*{-12pt} -\begin{columns} -\column{0.4\linewidth} -\begin{block}{Type} -Integer -\end{block} - -\begin{block}{Default} -2 -\end{block} - -\column{0.4\linewidth} -\begin{block}{Unit} -No unit -\end{block} - -\begin{block}{Example} -\texttt{MINIT\_FOCK}: 3 -\end{block} -\end{columns} - -\begin{block}{Description} -The minimum number of iterations for Hartree-Fock outer loop. -\end{block} - -\begin{block}{Remark} -Only active when using hybrid functionals, like PBE0 and HSE. -\end{block} - -\end{frame} -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -\begin{frame}[allowframebreaks]{\texttt{TOL\_SCF\_INIT}} \label{TOL_SCF_INIT} -\vspace*{-12pt} -\begin{columns} -\column{0.4\linewidth} -\begin{block}{Type} -Double -\end{block} - -\begin{block}{Default} -$\max($\hyperlink{TOL_FOCK}{\texttt{TOL\_FOCK}}$\times 10,0.001)$ -\end{block} - -\column{0.4\linewidth} -\begin{block}{Unit} -No unit -\end{block} - -\begin{block}{Example} -\texttt{TOL\_SCF\_INIT}: 1e-6 -\end{block} -\end{columns} - -\begin{block}{Description} -The initial SCF tolerance for PBE iteration when using hybrid functionals. -\end{block} - -\begin{block}{Remark} -Only active when using hybrid functionals, like PBE0 and HSE. Change the \texttt{TOL\_SCF\_INIT} to change the initial guess for Hartree Fock outer loop. -\end{block} - -\end{frame} -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -\begin{frame}[allowframebreaks]{\texttt{ACE\_FLAG}} \label{ACE_FLAG} -\vspace*{-12pt} -\begin{columns} -\column{0.4\linewidth} -\begin{block}{Type} -Integer -\end{block} - -\begin{block}{Default} -1 -\end{block} - -\column{0.4\linewidth} -\begin{block}{Unit} -No unit -\end{block} - -\begin{block}{Example} -\texttt{ACE\_FLAG}: 0 -\end{block} -\end{columns} - -\begin{block}{Description} -Use ACE operator to accelarte the hybrid calculation. -\end{block} - -\begin{block}{Remark} -Without ACE operator, the hybrid calculation will be way slower than with it on depending on the system size. -\end{block} - -\end{frame} -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -\begin{frame}[allowframebreaks]{\texttt{EXX\_METHOD}} \label{EXX_METHOD} -\vspace*{-12pt} -\begin{columns} -\column{0.4\linewidth} -\begin{block}{Type} -String -\end{block} - -\begin{block}{Default} -\texttt{FOURIER\_SPACE} -\end{block} - -\column{0.4\linewidth} -\begin{block}{Unit} -No unit -\end{block} - -\begin{block}{Example} -\texttt{EXX\_METHOD}: \texttt{REAL\_SPACE} -\end{block} -\end{columns} - -\begin{block}{Description} -Methods to solve Poisson's equation in Exact Exchange part. Options include using FFT to solve it in Fourier space and using linear solver, like CG, to solve in Real space. -\end{block} - -\begin{block}{Remark} -Only active when using hybrid functionals for molecule simulation, like PBE0 and HSE. -\texttt{FOURIER\_SPACE} method is much faster than \texttt{REAL\_SPACE} method. -\end{block} - -\end{frame} -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -\begin{frame}[allowframebreaks]{\texttt{EXX\_MEM}} \label{EXX_MEM} -\vspace*{-12pt} -\begin{columns} -\column{0.4\linewidth} -\begin{block}{Type} -Integer -\end{block} - -\begin{block}{Default} -20 -\end{block} - -\column{0.4\linewidth} -\begin{block}{Unit} -No unit -\end{block} - -\begin{block}{Example} -\texttt{EXX\_MEM}: 0 -\end{block} -\end{columns} - -\begin{block}{Description} -Number of Poisson's equations to be solved in each process at a time when creating exact exchange operator or ACE operator. Typically, when \texttt{EXX\_MEM} is larger than 20, the speed of code is barely affected. When it is 0, all Poisson's equations are solved together and it hits the fastest speed but largest memory requirement. -\end{block} - -\end{frame} -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -\begin{frame}[allowframebreaks]{\texttt{EXX\_FRAC}} \label{EXX_FRAC} -\vspace*{-12pt} -\begin{columns} -\column{0.4\linewidth} -\begin{block}{Type} -Double -\end{block} - -\begin{block}{Default} -0.25 for PBE0 and HSE -\end{block} - -\column{0.4\linewidth} -\begin{block}{Unit} -No unit -\end{block} - -\begin{block}{Example} -\texttt{EXX\_FRAC}: 0.3 -\end{block} -\end{columns} - -\begin{block}{Description} -Fraction of exact exchange in hybrid functional, e.g. PBE0 and HSE, while the fraction of PBE is 1-\texttt{EXX\_FRAC} -\end{block} - -\end{frame} -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -\begin{frame}[allowframebreaks]{\texttt{EXX\_ACE\_VALENCE\_STATES}} \label{EXX_ACE_VALENCE_STATES} -\vspace*{-12pt} -\begin{columns} -\column{0.4\linewidth} -\begin{block}{Type} -Integer -\end{block} - -\begin{block}{Default} -3 -\end{block} - -\column{0.4\linewidth} -\begin{block}{Unit} -No unit -\end{block} - -\begin{block}{Example} -\texttt{EXX\_ACE\_VALENCE\_STATES}: 1 -\end{block} -\end{columns} - -\begin{block}{Description} -Control of number of unoccupied states used to construct ACE operator. -\end{block} - -\begin{block}{Remark} -Only active when using hybrid functionals with ACE operator. -\end{block} - -\end{frame} -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -\begin{frame}[allowframebreaks]{\texttt{EXX\_DOWNSAMPLING}} \label{EXX_DOWNSAMPLING} -\vspace*{-12pt} -\begin{columns} -\column{0.4\linewidth} -\begin{block}{Type} -Integer -\end{block} - -\begin{block}{Default} -1 1 1 -\end{block} - -\column{0.4\linewidth} -\begin{block}{Unit} -No unit -\end{block} - -\begin{block}{Example} -\texttt{EXX\_DOWNSAMPLING}: 1 2 3 -\end{block} -\end{columns} - -\begin{block}{Description} -Down-sampling of k-points grids. There should be 3 nonnegative integers. 0 means using 0 k-point in that direction, -requiring 0 is one of the k-point after time-reversal symmetry in that direction. -Positive value should be a factor of the number of grid points in that direction. -\end{block} - -\end{frame} -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -\begin{frame}[allowframebreaks]{\texttt{EXX\_DIVERGENCE}} \label{EXX_DIVERGENCE} -\vspace*{-12pt} -\begin{columns} -\column{0.35\linewidth} -\begin{block}{Type} -String -\end{block} - -\begin{block}{Default} -SPHERICAL -\end{block} - -\column{0.55\linewidth} -\begin{block}{Unit} -No unit -\end{block} - -\begin{block}{Example} -\texttt{EXX\_DIVERGENCE}: \texttt{AUXILIARY} -\end{block} -\end{columns} - -\begin{block}{Description} -Treatment of divergence in exact exchange. Options are \texttt{SPHERICAL} (spherical truncation), -\texttt{AUXILIARY} (auxiliary function method) and \texttt{ERFC} (erfc screening). -\end{block} - -\begin{block}{Remark} -For systems with cube-like geometry, both methods converge fast. For slab and wire, auxiliary function method is a better option. -ERFC screening is the default option for HSE in bulk and molecule simulation. -\end{block} - -\end{frame} -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \ No newline at end of file + \vspace*{-12pt} + \begin{columns} + \column{0.4\linewidth} + \begin{block}{Type} + Double + \end{block} + + \begin{block}{Default} + Automatically set for $10^{-3}$ Ha/Bohr accuracy in force + \end{block} + + \column{0.4\linewidth} + \begin{block}{Unit} + No unit + \end{block} + + \begin{block}{Example} + \texttt{TOL\_FOCK}: 1e-6 + \end{block} + \end{columns} + + \begin{block}{Description} + The tolerance on the Hartree-Fock outer loop, measured by the difference between the band energy in 2 consecutive outer loops. + \end{block} + + \begin{block}{Remark} + Only active when using hybrid functionals, like PBE0 and HSE. + \end{block} + + \end{frame} + %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + \begin{frame}[allowframebreaks]{\texttt{MAXIT\_FOCK}} \label{MAXIT_FOCK} + \vspace*{-12pt} + \begin{columns} + \column{0.4\linewidth} + \begin{block}{Type} + Integer + \end{block} + + \begin{block}{Default} + 20 + \end{block} + + \column{0.4\linewidth} + \begin{block}{Unit} + No unit + \end{block} + + \begin{block}{Example} + \texttt{MAXIT\_FOCK}: 50 + \end{block} + \end{columns} + + \begin{block}{Description} + The maximum number of iterations for Hartree-Fock outer loop. + \end{block} + + \begin{block}{Remark} + Only active when using hybrid functionals, like PBE0 and HSE. + \end{block} + + \end{frame} + %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + \begin{frame}[allowframebreaks]{\texttt{MINIT\_FOCK}} \label{MINIT_FOCK} + \vspace*{-12pt} + \begin{columns} + \column{0.4\linewidth} + \begin{block}{Type} + Integer + \end{block} + + \begin{block}{Default} + 1 + \end{block} + + \column{0.4\linewidth} + \begin{block}{Unit} + No unit + \end{block} + + \begin{block}{Example} + \texttt{MINIT\_FOCK}: 3 + \end{block} + \end{columns} + + \begin{block}{Description} + The minimum number of iterations for Hartree-Fock outer loop. + \end{block} + + \begin{block}{Remark} + Only active when using hybrid functionals, like PBE0 and HSE. + \end{block} + + \end{frame} + %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + \begin{frame}[allowframebreaks]{\texttt{TOL\_SCF\_INIT}} \label{TOL_SCF_INIT} + \vspace*{-12pt} + \begin{columns} + \column{0.4\linewidth} + \begin{block}{Type} + Double + \end{block} + + \begin{block}{Default} + $\max($\hyperlink{TOL_FOCK}{\texttt{TOL\_FOCK}}$\times 10,0.001)$ + \end{block} + + \column{0.4\linewidth} + \begin{block}{Unit} + No unit + \end{block} + + \begin{block}{Example} + \texttt{TOL\_SCF\_INIT}: 1e-6 + \end{block} + \end{columns} + + \begin{block}{Description} + The initial SCF tolerance for PBE iteration when using hybrid functionals. + \end{block} + + \begin{block}{Remark} + Only active when using hybrid functionals, like PBE0 and HSE. Change the \texttt{TOL\_SCF\_INIT} to change the initial guess for Hartree Fock outer loop. + \end{block} + + \end{frame} + %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + \begin{frame}[allowframebreaks]{\texttt{EXX\_ACC}} \label{EXX_ACC} + \vspace*{-12pt} + \begin{columns} + \column{0.4\linewidth} + \begin{block}{Type} + Integer + \end{block} + + \begin{block}{Default} + 1 + \end{block} + + \column{0.4\linewidth} + \begin{block}{Unit} + No unit + \end{block} + + \begin{block}{Example} + \texttt{EXX\_ACC}: 0 + \end{block} + \end{columns} + + \begin{block}{Description} + Use accelerated method for exact exchange. For low-T, use ACE operator to accelarte the hybrid calculation, while in high-T, use the local projection method. + \end{block} + + \begin{block}{Remark} + Without acceleration, the hybrid functional will be extremely slow. + \end{block} + + \end{frame} + %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + \begin{frame}[allowframebreaks]{\texttt{EXX\_METHOD}} \label{EXX_METHOD} + \vspace*{-12pt} + \begin{columns} + \column{0.4\linewidth} + \begin{block}{Type} + String + \end{block} + + \begin{block}{Default} + KRON + \end{block} + + \column{0.4\linewidth} + \begin{block}{Unit} + No unit + \end{block} + + \begin{block}{Example} + \texttt{EXX\_METHOD}: FFT + \end{block} + \end{columns} + + \begin{block}{Description} + Method to solve the Poisson's equations in exact exchange. Options include KRON (Laplacian using kronecker product) and FFFT (FFT to solve in Fourier space). Now, KRON is only available for orthogonal periodic cell on gamma point and dirichlet molecule using PBE0. Generally, KRON way is faster than FFT, while FFT is faster on certain type of grid with even number of grid points each direction etc. + \end{block} + + \end{frame} + %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + \begin{frame}[allowframebreaks]{\texttt{EXX\_MEM}} \label{EXX_MEM} + \vspace*{-12pt} + \begin{columns} + \column{0.4\linewidth} + \begin{block}{Type} + Integer + \end{block} + + \begin{block}{Default} + 20 + \end{block} + + \column{0.4\linewidth} + \begin{block}{Unit} + No unit + \end{block} + + \begin{block}{Example} + \texttt{EXX\_MEM}: 0 + \end{block} + \end{columns} + + \begin{block}{Description} + Number of Poisson's equations to be solved in each process at a time when creating exact exchange operator or ACE operator. Typically, when \texttt{EXX\_MEM} is larger than 20, the speed of code is barely affected. When it is 0, all Poisson's equations are solved together and it hits the fastest speed but largest memory requirement. Only effective on low-T calculation. + \end{block} + + \end{frame} + %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + \begin{frame}[allowframebreaks]{\texttt{EXX\_FRAC}} \label{EXX_FRAC} + \vspace*{-12pt} + \begin{columns} + \column{0.4\linewidth} + \begin{block}{Type} + Double + \end{block} + + \begin{block}{Default} + 0.25 for PBE0 and HSE + \end{block} + + \column{0.4\linewidth} + \begin{block}{Unit} + No unit + \end{block} + + \begin{block}{Example} + \texttt{EXX\_FRAC}: 0.3 + \end{block} + \end{columns} + + \begin{block}{Description} + Fraction of exact exchange in hybrid functional, e.g. PBE0 and HSE, while the fraction of PBE is 1-\texttt{EXX\_FRAC} + \end{block} + + \end{frame} + %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + \begin{frame}[allowframebreaks]{\texttt{EXX\_ACE\_VALENCE\_STATES}} \label{EXX_ACE_VALENCE_STATES} + \vspace*{-12pt} + \begin{columns} + \column{0.4\linewidth} + \begin{block}{Type} + Integer + \end{block} + + \begin{block}{Default} + 3 + \end{block} + + \column{0.4\linewidth} + \begin{block}{Unit} + No unit + \end{block} + + \begin{block}{Example} + \texttt{EXX\_ACE\_VALENCE\_STATES}: 1 + \end{block} + \end{columns} + + \begin{block}{Description} + Control of number of unoccupied states used to construct ACE operator. Only effective on low-T calculation. + \end{block} + + \begin{block}{Remark} + Only active when using hybrid functionals with ACE operator. + \end{block} + + \end{frame} + %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + \begin{frame}[allowframebreaks]{\texttt{EXX\_DOWNSAMPLING}} \label{EXX_DOWNSAMPLING} + \vspace*{-12pt} + \begin{columns} + \column{0.4\linewidth} + \begin{block}{Type} + Integer + \end{block} + + \begin{block}{Default} + 1 1 1 + \end{block} + + \column{0.4\linewidth} + \begin{block}{Unit} + No unit + \end{block} + + \begin{block}{Example} + \texttt{EXX\_DOWNSAMPLING}: 1 2 3 + \end{block} + \end{columns} + + \begin{block}{Description} + Down-sampling of k-points grids. There should be 3 nonnegative integers. 0 means using 0 k-point in that direction, + requiring 0 is one of the k-point after time-reversal symmetry in that direction. + Positive value should be a factor of the number of grid points in that direction. Only effective on low-T calculation. + \end{block} + + \begin{block}{Remark} + One could only do downsampling on directions of periodic boundary condition. + \end{block} + + \end{frame} + %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + \begin{frame}[allowframebreaks]{\texttt{EXX\_DIVERGENCE}} \label{EXX_DIVERGENCE} + \vspace*{-12pt} + \begin{columns} + \column{0.35\linewidth} + \begin{block}{Type} + String + \end{block} + + \begin{block}{Default} + SPHERICAL + \end{block} + + \column{0.55\linewidth} + \begin{block}{Unit} + No unit + \end{block} + + \begin{block}{Example} + \texttt{EXX\_DIVERGENCE}: \texttt{AUXILIARY} + \end{block} + \end{columns} + + \begin{block}{Description} + Treatment of divergence in exact exchange. Options are \texttt{SPHERICAL} (spherical truncation), + \texttt{AUXILIARY} (auxiliary function method) and \texttt{ERFC} (erfc screening). Only effective on low-T calculation. + \end{block} + + \begin{block}{Remark} + For systems with cube-like geometry, both methods converge fast. For slab and wire, auxiliary function method is a better option. + ERFC screening is the default option for HSE in bulk and molecule simulation. + \end{block} + + \end{frame} + %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + \begin{frame}[allowframebreaks]{\texttt{READ\_INIT\_DENS}} \label{READ_INIT_DENS} + \vspace*{-12pt} + \begin{columns} + \column{0.35\linewidth} + \begin{block}{Type} + Integer + \end{block} + + \begin{block}{Default} + 0 + \end{block} + + \column{0.55\linewidth} + \begin{block}{Unit} + No unit + \end{block} + + \begin{block}{Example} + \texttt{READ\_INIT\_DENS}: 1 + \end{block} + \end{columns} + + \begin{block}{Description} + Flag for reading initial density guess for SCF calculation. + \end{block} + + \begin{block}{Remark} + Please use it together with \hyperlink{INPUT_DENS_FILE}{\texttt{INPUT\_DENS\_FILE}} + \end{block} + + \end{frame} + %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + \ No newline at end of file diff --git a/doc/.LaTeX/highT/Introduction.tex b/doc/.LaTeX/highT/Introduction.tex index ae135bf5..693844a9 100644 --- a/doc/.LaTeX/highT/Introduction.tex +++ b/doc/.LaTeX/highT/Introduction.tex @@ -36,14 +36,7 @@ \item \url{https://doi.org/10.1016/j.cpc.2015.11.005} (initial implementation), \url{https://doi.org/10.1016/j.cplett.2013.08.035} (formulation), \url{https://doi.org/10.1007/978-3-031-22340-2_12} (detailed mathematical formulation), -% \url{https://doi.org/10.1063/5.0204229}, -% \url{https://doi.org/10.48550/arXiv.2407.15290} -% \item Non-orthogonal systems: \url{https://doi.org/10.1016/j.cplett.2018.04.018} -% \item Linear solvers: \url{https://doi.org/10.1016/j.cpc.2018.07.007}, \url{https://doi.org/10.1016/j.jcp.2015.11.018} -% \item Stress tensor/pressure: \url{https://doi.org/10.1063/1.5057355} -% \item Atomic forces: \url{https://doi.org/10.1016/j.cpc.2016.09.020}, \url{https://doi.org/10.1016/j.cpc.2017.02.019} -% \item Mixing: \url{https://doi.org/10.1016/j.cplett.2016.01.033}, \url{https://doi.org/10.1016/j.cplett.2015.06.029}, \url{https://doi.org/10.1016/j.cplett.2019.136983} -% \item SPMS pseudopotentials: \url{https://doi.org/10.1016/j.cpc.2022.108594} + \end{itemize} \end{frame} @@ -54,7 +47,6 @@ \end{itemize} \end{frame} - \begin{frame}[allowframebreaks]{\textbf{Comments}} \label{Introduction} The code will fail with the following options and the related input options are listed. \begin{itemize} @@ -62,7 +54,6 @@ \item K-point calculation: \texttt{KPOINT\_GRID}, \texttt{KPOINT\_SHIFT}. \item Dirichlet boundary condition in any direction: \texttt{BC} \item Define number of states/orbitals: \texttt{NSTATES} - \item Hybrid functionals: \texttt{EXCHANGE\_CORRELATION} \item Print eigenvalues into file: \texttt{PRINT\_EIGEN} \end{itemize} @@ -71,13 +62,13 @@ \begin{frame}[allowframebreaks]{\textbf{Input file options}} \label{Index} \vspace{-2mm} \begin{block}{Spectral Quadrature} -\hyperlink{SQ_FLAG}{\texttt{SQ\_FLAG}} $\vert$ +\hyperlink{SQ_AMBIENT_FLAG}{\texttt{SQ\_AMBIENT\_FLAG}} $\vert$ +\hyperlink{SQ_HIGHT_FLAG}{\texttt{SQ\_HIGHT\_FLAG}} $\vert$ \hyperlink{SQ_RCUT}{\texttt{SQ\_RCUT}} $\vert$ \hyperlink{SQ_NPL_G}{\texttt{SQ\_NPL\_G}} $\vert$ -\hyperlink{SQ_GAUSS_MEM}{\texttt{SQ\_GAUSS\_MEM}} $\vert$ +\hyperlink{SQ_GAUSS_HYBRID_MEM}{\texttt{SQ\_HIGHT\_GAUSS\_HYBRID\_MEM}} $\vert$ \hyperlink{SQ_TOL_OCC}{\texttt{SQ\_TOL\_OCC}} $\vert$ \hyperlink{NP_DOMAIN_SQ_PARAL}{\texttt{NP\_DOMAIN\_SQ\_PARAL}} \end{block} \end{frame} - diff --git a/doc/.LaTeX/highT/SQ.tex b/doc/.LaTeX/highT/SQ.tex index cded3fad..2582914d 100644 --- a/doc/.LaTeX/highT/SQ.tex +++ b/doc/.LaTeX/highT/SQ.tex @@ -10,7 +10,7 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -\begin{frame}[allowframebreaks]{\texttt{SQ\_FLAG}} \label{SQ_FLAG} +\begin{frame}[allowframebreaks]{\texttt{SQ\_AMBIENT\_FLAG}} \label{SQ_AMBIENT_FLAG} \vspace*{-12pt} \begin{columns} \column{0.4\linewidth} @@ -28,7 +28,7 @@ \end{block} \begin{block}{Example} -\texttt{SQ\_FLAG}: 1 +\texttt{SQ\_AMBIENT\_FLAG}: 1 \end{block} \end{columns} @@ -43,6 +43,41 @@ \end{frame} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{SQ\_HIGHT\_FLAG}} \label{SQ_HIGHT_FLAG} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +0 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{SQ\_HIGHT\_FLAG}: 1 +\end{block} +\end{columns} + +\begin{block}{Description} +Flag to turn on SQ method for High Temperature +\end{block} + +\begin{block}{Remark} +At High Temperature, spin-polarized calculation is not supported and high memory usage is always enabled. +To use Low Temperature SQ method, please turn it off by setting SQ\_HIGHT\_FLAG: 0. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \begin{frame}[allowframebreaks]{\texttt{{SQ\_RCUT}}} \label{SQ_RCUT} \vspace*{-12pt} @@ -112,7 +147,7 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -\begin{frame}[allowframebreaks]{\texttt{SQ\_GAUSS\_MEM}} \label{SQ_GAUSS_MEM} +\begin{frame}[allowframebreaks]{\texttt{SQ\_HIGHT\_GAUSS\_HYBRID\_MEM}} \label{SQ_HIGHT_GAUSS_HYBRID_MEM} \vspace*{-12pt} \begin{columns} \column{0.4\linewidth} @@ -130,17 +165,18 @@ \end{block} \begin{block}{Example} -\texttt{SQ\_GAUSS\_MEM}: HIGH +\texttt{SQ\_HIGHT\_GAUSS\_HYBRID\_MEM}: HIGH \end{block} \end{columns} \begin{block}{Description} -Flag for memory option when using Gauss quadrature for density matrix. +Flag for memory option when using Gauss quadrature at High Temperature for saving the exact exchange potential when using hybrid functionals. \end{block} \end{frame} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \begin{frame}[allowframebreaks]{\texttt{SQ\_TOL\_OCC}} \label{SQ_TOL_OCC} \vspace*{-12pt} diff --git a/doc/.LaTeX/highT/highT_Manual.tex b/doc/.LaTeX/highT/highT_Manual.tex index bca264a9..ab0b5484 100644 --- a/doc/.LaTeX/highT/highT_Manual.tex +++ b/doc/.LaTeX/highT/highT_Manual.tex @@ -91,5 +91,4 @@ \include{SQ} -\end{document} - +\end{document} \ No newline at end of file diff --git a/doc/Manual.pdf b/doc/Manual.pdf index ad3cc1c8..d87b8c83 100644 Binary files a/doc/Manual.pdf and b/doc/Manual.pdf differ diff --git a/doc/highT_Manual.pdf b/doc/highT_Manual.pdf index db26f7d3..7ccb4102 100644 Binary files a/doc/highT_Manual.pdf and b/doc/highT_Manual.pdf differ diff --git a/src/eigenSolver.c b/src/eigenSolver.c index 27a6f4ce..c0fb9b58 100644 --- a/src/eigenSolver.c +++ b/src/eigenSolver.c @@ -297,7 +297,7 @@ void CheFSI(SPARC_OBJ *pSPARC, double lambda_cutoff, double *x0, int count, int double t1, t2, t3, t_temp; int DMnd = pSPARC->Nd_d_dmcomm; - int DMndsp = DMnd * pSPARC->Nspinor_spincomm; + int DMndsp = DMnd * pSPARC->Nspinor_spincomm; // ** Chebyshev filtering ** // t1 = MPI_Wtime(); @@ -312,9 +312,9 @@ void CheFSI(SPARC_OBJ *pSPARC, double lambda_cutoff, double *x0, int count, int } else { #endif #ifdef SPARCX_ACCEL - if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->spin_typ <= 1 && pSPARC->usefock <=1 && pSPARC->Nd_d_dmcomm == pSPARC->Nd) - { - ACCEL_ChebyshevFiltering(pSPARC, pSPARC->DMVertices_dmcomm, pSPARC->Xorb + spn_i*DMnd, DMndsp, + if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->spin_typ <= 1 && ((pSPARC->usefock <=1 && pSPARC->Nd_d_dmcomm == pSPARC->Nd) || pSPARC->useACCELGT)) + { + ACCEL_ChebyshevFiltering(pSPARC, pSPARC->DMVertices_dmcomm, pSPARC->Xorb + spn_i*DMnd, DMndsp, pSPARC->Yorb + spn_i*DMnd, DMndsp, pSPARC->Nband_bandcomm, pSPARC->ChebDegree, lambda_cutoff, pSPARC->eigmax[spn_i], pSPARC->eigmin[spn_i], k, spn_i, pSPARC->dmcomm); @@ -951,7 +951,7 @@ void DP_Project_Hamiltonian(SPARC_OBJ *pSPARC, int *DMVertices, double *Y, int l double *Veff_loc_sg = pSPARC->Veff_loc_dmcomm + sg * pSPARC->Nd_d_dmcomm; st = MPI_Wtime(); #ifdef SPARCX_ACCEL - if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->spin_typ <= 1 && pSPARC->usefock <=1 && pSPARC->Nd_d_dmcomm == pSPARC->Nd) + if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->spin_typ <= 1 && ((pSPARC->usefock <=1 && pSPARC->Nd_d_dmcomm == pSPARC->Nd) || pSPARC->useACCELGT)) { } else @@ -1271,12 +1271,12 @@ void DP_Solve_Generalized_EigenProblem(SPARC_OBJ *pSPARC, int spn_i) int rank_kpt = DP_CheFSI->rank_kpt; double *eig_vecs = DP_CheFSI->eig_vecs; double st = MPI_Wtime(); + int info = 0; if (rank_kpt == 0) { double *Hp_local = DP_CheFSI->Hp_local; double *Mp_local = DP_CheFSI->Mp_local; double *eig_val = pSPARC->lambda + spn_i * Ns_dp; - int info = 0; if (pSPARC->StandardEigenFlag == 0) info = DSYGV( LAPACK_COL_MAJOR, 1, 'V', 'U', Ns_dp, Hp_local, Ns_dp, Mp_local, Ns_dp, eig_val); @@ -1290,9 +1290,9 @@ void DP_Solve_Generalized_EigenProblem(SPARC_OBJ *pSPARC, int spn_i) double et1 = MPI_Wtime(); #ifdef DEBUG if (pSPARC->StandardEigenFlag == 0) { - if (rank_kpt == 0) printf("DP_Solve_Generalized_EigenProblem rank 0 used %.3lf ms, %s used %.3lf ms\n", 1000.0 * (et1 - st), STR_DSYGV, 1000.0 * (et0 - st)); + if (rank_kpt == 0) printf("DP_Solve_Generalized_EigenProblem, info = %d, rank 0 used %.3lf ms, %s used %.3lf ms\n", info, 1000.0 * (et1 - st), STR_DSYGV, 1000.0 * (et0 - st)); } else { - if (rank_kpt == 0) printf("DP_Solve_Generalized_EigenProblem rank 0 used %.3lf ms, %s used %.3lf ms\n", 1000.0 * (et1 - st), STR_DSYEV, 1000.0 * (et0 - st)); + if (rank_kpt == 0) printf("DP_Solve_Generalized_EigenProblem, info = %d, rank 0 used %.3lf ms, %s used %.3lf ms\n", info, 1000.0 * (et1 - st), STR_DSYEV, 1000.0 * (et0 - st)); } #endif } @@ -1503,7 +1503,9 @@ void Project_Hamiltonian(SPARC_OBJ *pSPARC, int *DMVertices, double *Y, int ldi, // distribute orbitals into block cyclic format pdgemr2d_(&DMndspe, &pSPARC->Nstates, Y, &ONE, &ONE, pSPARC->desc_orbitals, pSPARC->Yorb_BLCYC, &ONE, &ONE, pSPARC->desc_orb_BLCYC, &pSPARC->ictxt_blacs); - } + } else { + pSPARC->Yorb_BLCYC = Y; + } t2 = MPI_Wtime(); #ifdef DEBUG if(!rank && spn_i == 0) diff --git a/src/eigenSolverKpt.c b/src/eigenSolverKpt.c index d3792d82..3fe99e19 100644 --- a/src/eigenSolverKpt.c +++ b/src/eigenSolverKpt.c @@ -233,7 +233,7 @@ void CheFSI_kpt(SPARC_OBJ *pSPARC, double lambda_cutoff, double _Complex *x0, in t1 = MPI_Wtime(); #ifdef SPARCX_ACCEL - if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->spin_typ <= 1 && pSPARC->usefock <=1 && pSPARC->SOC_Flag == 0 && pSPARC->Nd_d_dmcomm == pSPARC->Nd) + if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->spin_typ <= 1 && pSPARC->SOC_Flag == 0 && ((pSPARC->usefock <=1 && pSPARC->Nd_d_dmcomm == pSPARC->Nd) || pSPARC->useACCELGT)) { ACCEL_ChebyshevFiltering_kpt(pSPARC, pSPARC->DMVertices_dmcomm, pSPARC->Xorb_kpt + kpt*size_k + spn_i*DMnd, DMndsp, pSPARC->Yorb_kpt + spn_i*DMnd, DMndsp, pSPARC->Nband_bandcomm, @@ -690,7 +690,7 @@ void DP_Project_Hamiltonian_kpt(SPARC_OBJ *pSPARC, int *DMVertices, double _Comp double *Veff_loc_sg = pSPARC->Veff_loc_dmcomm + sg * pSPARC->Nd_d_dmcomm; st = MPI_Wtime(); #ifdef SPARCX_ACCEL - if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->spin_typ <= 1 && pSPARC->usefock <=1 && pSPARC->SOC_Flag == 0 && pSPARC->Nd_d_dmcomm == pSPARC->Nd) + if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->spin_typ <= 1 && pSPARC->SOC_Flag == 0 && ((pSPARC->usefock <=1 && pSPARC->Nd_d_dmcomm == pSPARC->Nd) || pSPARC->useACCELGT)) { } else diff --git a/src/electronDensity.c b/src/electronDensity.c index db4facc8..618e2a21 100644 --- a/src/electronDensity.c +++ b/src/electronDensity.c @@ -15,6 +15,7 @@ #include #include #include +#include #include "electronicGroundState.h" #include "electronDensity.h" @@ -214,8 +215,7 @@ void Calculate_Magx_Magy_psi(SPARC_OBJ *pSPARC, double *mag) Ns = pSPARC->Nstates; nstart = pSPARC->band_start_indx; nend = pSPARC->band_end_indx; - DMnd = pSPARC->Nd_d_dmcomm; - int DMndsp = DMnd * pSPARC->Nspinor_spincomm; + DMnd = pSPARC->Nd_d_dmcomm; int rank; MPI_Comm_rank(MPI_COMM_WORLD, &rank); diff --git a/src/electronicGroundState.c b/src/electronicGroundState.c index 3dd7f451..bf89e01e 100644 --- a/src/electronicGroundState.c +++ b/src/electronicGroundState.c @@ -46,9 +46,12 @@ #include "sqFinalization.h" #include "sqEnergy.h" #include "sqDensity.h" +#include "sqHighT.h" +#include "sqHighTDensity.h" #include "sqProperties.h" #include "sqParallelization.h" #include "sqNlocVecRoutines.h" +#include "ofdft.h" #include "printing.h" #ifdef USE_EVA_MODULE @@ -94,11 +97,15 @@ void Calculate_electronicGroundState(SPARC_OBJ *pSPARC) { pSPARC->REFERENCE_CUTOFF, pSPARC->delta_x, pSPARC->delta_y, pSPARC->delta_z, SCF_ind ); } } - - // initialize the history variables of Anderson mixing - if (pSPARC->dmcomm_phi != MPI_COMM_NULL) { - memset(pSPARC->mixing_hist_Xk, 0, sizeof(double)* pSPARC->Nd_d * pSPARC->Nspden * pSPARC->MixingHistory); - memset(pSPARC->mixing_hist_Fk, 0, sizeof(double)* pSPARC->Nd_d * pSPARC->Nspden * pSPARC->MixingHistory); + + if (pSPARC->OFDFTFlag == 1) { + // skip it. No mixing in OFDFT. + } else { + // initialize the history variables of Anderson mixing + if (pSPARC->dmcomm_phi != MPI_COMM_NULL) { + memset(pSPARC->mixing_hist_Xk, 0, sizeof(double)* pSPARC->Nd_d * pSPARC->Nspden * pSPARC->MixingHistory); + memset(pSPARC->mixing_hist_Fk, 0, sizeof(double)* pSPARC->Nd_d * pSPARC->Nspden * pSPARC->MixingHistory); + } } Calculate_EGS_elecDensEnergy(pSPARC); @@ -115,11 +122,17 @@ void Calculate_electronicGroundState(SPARC_OBJ *pSPARC) { fprintf(output_fp,"====================================================================\n"); fprintf(output_fp,"Free energy per atom :%18.10E (Ha/atom)\n", pSPARC->Etot / pSPARC->n_atom); fprintf(output_fp,"Total free energy :%18.10E (Ha)\n", pSPARC->Etot); - fprintf(output_fp,"Band structure energy :%18.10E (Ha)\n", pSPARC->Eband); - fprintf(output_fp,"Exchange correlation energy :%18.10E (Ha)\n", pSPARC->Exc); - fprintf(output_fp,"Self and correction energy :%18.10E (Ha)\n", pSPARC->Esc); - fprintf(output_fp,"-Entropy*kb*T :%18.10E (Ha)\n", pSPARC->Entropy); - fprintf(output_fp,"Fermi level :%18.10E (Ha)\n", pSPARC->Efermi); + if (pSPARC->OFDFTFlag == 1) { + fprintf(output_fp,"Kinetic energy :%18.10E (Ha)\n", pSPARC->OFDFT_Ek); + fprintf(output_fp,"Exchange correlation energy :%18.10E (Ha)\n", pSPARC->Exc); + fprintf(output_fp,"Self and correction energy :%18.10E (Ha)\n", pSPARC->Esc); + } else { + fprintf(output_fp,"Band structure energy :%18.10E (Ha)\n", pSPARC->Eband); + fprintf(output_fp,"Exchange correlation energy :%18.10E (Ha)\n", pSPARC->Exc); + fprintf(output_fp,"Self and correction energy :%18.10E (Ha)\n", pSPARC->Esc); + fprintf(output_fp,"-Entropy*kb*T :%18.10E (Ha)\n", pSPARC->Entropy); + fprintf(output_fp,"Fermi level :%18.10E (Ha)\n", pSPARC->Efermi); + } if (pSPARC->d3Flag == 1) { fprintf(output_fp,"DFT-D3 correction :%18.10E (Ha)\n", pSPARC->d3Energy[0]); } @@ -145,7 +158,7 @@ void Calculate_electronicGroundState(SPARC_OBJ *pSPARC) { // calculate forces Calculate_EGS_Forces(pSPARC); t2 = MPI_Wtime(); - + // calculate atom magnetization if (pSPARC->spin_typ) CalculateAtomMag(pSPARC); @@ -272,12 +285,14 @@ void Calculate_electronicGroundState(SPARC_OBJ *pSPARC) { } // Free the scf variables - if (pSPARC->SQFlag == 1) { + if (pSPARC->sqAmbientFlag == 1 || pSPARC->sqHighTFlag == 1) { Free_scfvar_SQ(pSPARC); + } else if (pSPARC->OFDFTFlag == 1) { + Free_NLCGvar_OFDFT(pSPARC); } else { Free_scfvar(pSPARC); } - + // print final electron density if (pSPARC->PrintElecDensFlag == 1) { #ifdef DEBUG @@ -364,7 +379,7 @@ void Calculate_EGS_elecDensEnergy(SPARC_OBJ *pSPARC) { t1 = MPI_Wtime(); #endif - if (pSPARC->SQFlag == 1) { + if (pSPARC->sqAmbientFlag == 1 || pSPARC->sqHighTFlag == 1) { SQ_OBJ *pSQ = pSPARC->pSQ; GetInfluencingAtoms_nloc(pSPARC, &pSPARC->Atom_Influence_nloc_kptcomm, pSQ->DMVertices_PR, pSQ->dmcomm_SQ); @@ -398,6 +413,9 @@ void Calculate_EGS_elecDensEnergy(SPARC_OBJ *pSPARC) { OverlapCorrection_SQ(pSPARC); OverlapCorrection_forces_SQ(pSPARC); } + } else if (pSPARC->OFDFTFlag == 1) { + // Doing nothing. + // There is no nonlocal terms and orbitals in OFDFT. } else { // find atoms that have nonlocal influence the process domain (of psi-domain) GetInfluencingAtoms_nloc(pSPARC, &pSPARC->Atom_Influence_nloc, pSPARC->DMVertices_dmcomm, @@ -468,19 +486,23 @@ void Calculate_EGS_elecDensEnergy(SPARC_OBJ *pSPARC) { // initialize electron density rho (initial guess) Init_electronDensity(pSPARC); - // solve KS-DFT equations using Chebyshev filtered subspace iteration - scf(pSPARC); + if (pSPARC->OFDFTFlag == 1) { + OFDFT_NLCG_TETER(pSPARC); + } else { + // solve KS-DFT equations using Chebyshev filtered subspace iteration + scf(pSPARC); - // DFT-D3 correction: it does not depend on SCF - if (pSPARC->d3Flag == 1) { - #ifdef DEBUG - t1 = MPI_Wtime(); - #endif - d3_energy_gradient(pSPARC); - #ifdef DEBUG - t2 = MPI_Wtime(); - if (rank == 0) printf("Time for D3 calculation: %.3f (sec)\n",t2-t1); - #endif + // DFT-D3 correction: it does not depend on SCF + if (pSPARC->d3Flag == 1) { + #ifdef DEBUG + t1 = MPI_Wtime(); + #endif + d3_energy_gradient(pSPARC); + #ifdef DEBUG + t2 = MPI_Wtime(); + if (rank == 0) printf("Time for D3 calculation: %.3f (sec)\n",t2-t1); + #endif + } } } @@ -573,9 +595,9 @@ void scf(SPARC_OBJ *pSPARC) // initialize mixing_hist_xk (and mixing_hist_xkm1) Update_mixing_hist_xk(pSPARC); - if (pSPARC->SQFlag == 1) { + if (pSPARC->sqAmbientFlag == 1 || pSPARC->sqHighTFlag == 1) { for (i = 0; i < pSPARC->Nspden; i++) - TransferVeff_phi2sq(pSPARC, pSPARC->Veff_loc_dmcomm_phi + i*DMnd, pSPARC->pSQ->Veff_loc_SQ + i*pSPARC->Nd_d_dmcomm); + TransferVeff_phi2sq(pSPARC, pSPARC->Veff_loc_dmcomm_phi + i*DMnd, pSPARC->pSQ->Veff_loc_SQ + i * pSPARC->pSQ->DMnd_SQ); } else { // transfer Veff_loc from "phi-domain" to "psi-domain" for (i = 0; i < pSPARC->Nspden; i++) @@ -619,8 +641,7 @@ void scf_loop(SPARC_OBJ *pSPARC) { t_cum_scf = 0.0; error = pSPARC->TOL_SCF + 1.0; - dEtot = dEband = pSPARC->TOL_SCF + 1.0; - if (pSPARC->usefock > 1) pSPARC->MINIT_SCF = 1; + dEtot = dEband = pSPARC->TOL_SCF + 1.0; // 1st SCF will perform Chebyshev filtering several times, "count" keeps track // of number of Chebyshev filtering calls, while SCFcount keeps track of # of @@ -649,9 +670,11 @@ void scf_loop(SPARC_OBJ *pSPARC) { // start scf timer t_scf_s = MPI_Wtime(); - if (pSPARC->SQFlag == 1) + if (pSPARC->sqAmbientFlag == 1) { Calculate_elecDens_SQ(pSPARC, SCFcount); - else { + } else if (pSPARC->sqHighTFlag == 1) { + Calculate_elecDens_SQ_highT(pSPARC, SCFcount); + } else { Calculate_elecDens(rank, pSPARC, SCFcount, error); if ((pSPARC->ixc[2]) && (pSPARC->countPotentialCalculate)) compute_Kinetic_Density_Tau_Transfer_phi(pSPARC); @@ -779,7 +802,7 @@ void scf_loop(SPARC_OBJ *pSPARC) { // find mean value of Veff, and shift Veff by -mean(Veff) if (pSPARC->MixingVariable == 1) { // potential mixing - shiting_Veff_mean(pSPARC, pSPARC->Veff_loc_dmcomm_phi, pSPARC->Nspden, Veff_mean, 0, -1); + shifting_Veff_mean(pSPARC, pSPARC->Veff_loc_dmcomm_phi, pSPARC->Nspden, Veff_mean, 0, -1); } Mixing(pSPARC, SCFcount); @@ -793,7 +816,7 @@ void scf_loop(SPARC_OBJ *pSPARC) { // shift the next input veff so that it's integral is // equal to that of the current output veff for periodic systems // shift Veff by +mean(Veff) - shiting_Veff_mean(pSPARC, pSPARC->Veff_loc_dmcomm_phi, pSPARC->Nspden, Veff_mean, 1, 1); + shifting_Veff_mean(pSPARC, pSPARC->Veff_loc_dmcomm_phi, pSPARC->Nspden, Veff_mean, 1, 1); } else if (pSPARC->MixingVariable == 0) { // recalculate potential for density mixing // solve the poisson equation for electrostatic potential, "phi" Calculate_elecstPotential(pSPARC); @@ -806,9 +829,9 @@ void scf_loop(SPARC_OBJ *pSPARC) { t1 = MPI_Wtime(); #endif - if (pSPARC->SQFlag == 1) { + if (pSPARC->sqAmbientFlag == 1 || pSPARC->sqHighTFlag == 1) { for (i = 0; i < pSPARC->Nspden; i++) - TransferVeff_phi2sq(pSPARC, pSPARC->Veff_loc_dmcomm_phi, pSPARC->pSQ->Veff_loc_SQ); + TransferVeff_phi2sq(pSPARC, pSPARC->Veff_loc_dmcomm_phi + i*DMnd, pSPARC->pSQ->Veff_loc_SQ + i * pSPARC->pSQ->DMnd_SQ); } else { // transfer Veff_loc from "phi-domain" to "psi-domain" for (i = 0; i < pSPARC->Nspden; i++) @@ -869,29 +892,55 @@ void scf_loop(SPARC_OBJ *pSPARC) { #endif // check occupation (if Nstates is large enough) - if (pSPARC->SQFlag == 1) { +#ifdef DEBUG + if (pSPARC->sqAmbientFlag == 1 || pSPARC->sqHighTFlag == 1) { SQ_OBJ *pSQ = pSPARC->pSQ; if (pSQ->dmcomm_SQ != MPI_COMM_NULL) { // Find occupation corresponding to maximum eigenvalue - double maxeig, occ_maxeig; - maxeig = pSQ->maxeig[0]; - for (k = 1; k < pSQ->DMnd_SQ; k++) { - if (pSQ->maxeig[k] > maxeig) - maxeig = pSQ->maxeig[k]; - } - occ_maxeig = 2.0 * smearing_function(pSPARC->Beta, maxeig, pSPARC->Efermi, pSPARC->elec_T_type); + double maxeig[2] = {-1E300, -1E300}, occ_maxeig[2] = {0,0}; + for (int spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++){ + int spn_g = spn_i + pSPARC->spin_start_indx; + maxeig[spn_g] = pSQ->maxeig[spn_i *pSQ->DMnd_SQ]; + for (int k = 1; k < pSQ->DMnd_SQ; k++) { + if (pSQ->maxeig[k+spn_i *pSQ->DMnd_SQ] > maxeig[spn_g]) + maxeig[spn_g] = pSQ->maxeig[k+spn_i *pSQ->DMnd_SQ]; + } + occ_maxeig[spn_g] = 2.0 * smearing_function(pSPARC->Beta, maxeig[spn_g], pSPARC->Efermi, pSPARC->elec_T_type); - #ifdef DEBUG - if (!rank) printf("Max eigenvalue and corresponding occupation number: %.15f, %.15f\n",maxeig,occ_maxeig); - #endif + #ifdef DEBUG + if (!rank) printf("Max eigenvalue and corresponding occupation number: %.15f, %.15f\n",maxeig[spn_g],occ_maxeig[spn_g]); + #endif - if (occ_maxeig > pSPARC->SQ_tol_occ) { - if (!rank) printf("WARNING: Occupation number corresponding to maximum " - "eigenvalue exceeded the tolerance of: %E\n", pSPARC->SQ_tol_occ); + if (occ_maxeig[spn_g] > pSPARC->SQ_tol_occ) { + if (!rank) printf("WARNING: Occupation number corresponding to maximum " + "eigenvalue exceeded the tolerance of: %E\n", pSPARC->SQ_tol_occ); + } } - } + + if (pSPARC->npspin > 1) { + MPI_Allreduce(MPI_IN_PLACE, maxeig, 2, MPI_DOUBLE, MPI_MAX, pSPARC->spin_bridge_comm); + MPI_Allreduce(MPI_IN_PLACE, occ_maxeig, 2, MPI_DOUBLE, MPI_SUM, pSPARC->spin_bridge_comm); + } + if (!rank && pSPARC->Verbosity && !pSPARC->usefock) { + FILE *output_fp = fopen(pSPARC->OutFilename,"a"); + if (output_fp == NULL) { + printf("\nCannot open file \"%s\"\n",pSPARC->OutFilename); + exit(EXIT_FAILURE); + } + fprintf(output_fp,"====================================================================\n"); + fprintf(output_fp," sqDFT output quantities \n"); + fprintf(output_fp,"====================================================================\n"); + if (pSPARC->spin_typ == 0) { + fprintf(output_fp,"Max. eigenvalue :%18.10E (Ha)\n", maxeig[0]); + fprintf(output_fp,"Min. occupation :%18.10E \n", occ_maxeig[0]); + } else { + fprintf(output_fp,"Max. eigenvalue : spin-up %18.10E (Ha) spin-down %18.10E (Ha)\n", maxeig[0], maxeig[1]); + fprintf(output_fp,"Min. occupation : spin-up %18.10E spin-down %18.10E \n", occ_maxeig[0], occ_maxeig[1]); + } + fclose(output_fp); + } + } } else { - #ifdef DEBUG int spn_i; int Nk = pSPARC->Nkpts_kptcomm; int Ns = pSPARC->Nstates; @@ -947,9 +996,8 @@ void scf_loop(SPARC_OBJ *pSPARC) { ind_90percent+1, pSPARC->occfac * g_ind_90percent, ind_100percent+1, pSPARC->occfac * g_ind_100percent); } - #endif } - +#endif // check if scf is converged double TOL = (pSPARC->usefock % 2 == 1) ? pSPARC->TOL_SCF_INIT : pSPARC->TOL_SCF; if (error > TOL) { @@ -1087,14 +1135,14 @@ void Update_mixing_hist_xk(SPARC_OBJ *pSPARC) } } else { memcpy(pSPARC->mixing_hist_xkm1, pSPARC->Veff_loc_dmcomm_phi, sizeof(double)*pSPARC->Nd_d*pSPARC->Nspden); - shiting_Veff_mean(pSPARC, pSPARC->mixing_hist_xkm1, pSPARC->Nspden, Veff_mean, 0, -1); + shifting_Veff_mean(pSPARC, pSPARC->mixing_hist_xkm1, pSPARC->Nspden, Veff_mean, 0, -1); memcpy(pSPARC->mixing_hist_xk, pSPARC->mixing_hist_xkm1, sizeof(double)*pSPARC->Nd_d*pSPARC->Nspden); } memcpy(pSPARC->mixing_hist_xk, pSPARC->mixing_hist_xkm1, sizeof(double)*pSPARC->Nd_d*pSPARC->Nspden); } -void shiting_Veff_mean(SPARC_OBJ *pSPARC, double *Veff, int ncol, double *Veff_mean, int option, int dir) +void shifting_Veff_mean(SPARC_OBJ *pSPARC, double *Veff, int ncol, double *Veff_mean, int option, int dir) { if (pSPARC->dmcomm_phi == MPI_COMM_NULL) return; // when option = 0, calculate Veff_mean, option = 1, don't do it diff --git a/src/electrostatics.c b/src/electrostatics.c index ecd5d9c8..d6b77d3f 100644 --- a/src/electrostatics.c +++ b/src/electrostatics.c @@ -1536,8 +1536,8 @@ void poisson_RHS(SPARC_OBJ *pSPARC, double *rhs) { // multipole expansion for Dirichlet BC! double *d_cor = (double *)malloc( DMnd * sizeof(double) ); - MultipoleExpansion_phi(pSPARC, rhs, d_cor); - + apply_multipole_expansion(pSPARC, pSPARC->MpExp, pSPARC->Nx, pSPARC->Ny, pSPARC->Nz, + pSPARC->Nx_d, pSPARC->Ny_d, pSPARC->Nz_d, pSPARC->DMVertices, rhs, d_cor, pSPARC->dmcomm_phi); for (int i = 0; i < DMnd; i++) rhs[i] -= d_cor[i]; free(d_cor); @@ -1709,7 +1709,8 @@ void Jacobi_preconditioner(SPARC_OBJ *pSPARC, int N, double c, double *r, double * * Note that this is only done in "phi-domain". */ -void MultipoleExpansion_phi(SPARC_OBJ *pSPARC, double *f, double *d_cor) +void MultipoleExpansion_phi(SPARC_OBJ *pSPARC, + int DMnx, int DMny, int DMnz, int *DMVertices, double *f, double *d_cor, MPI_Comm comm) { #define d_cor(i,j,k) d_cor[(k)*DMnx*DMny+(j)*DMnx+(i)] #define phi(i,j,k) phi[(k)*nx_phi*ny_phi+(j)*nx_phi+(i)] @@ -1718,7 +1719,7 @@ void MultipoleExpansion_phi(SPARC_OBJ *pSPARC, double *f, double *d_cor) int rank; MPI_Comm_rank(MPI_COMM_WORLD, &rank); - int LMAX = 6, l, m, i, j, k, p, DMnx, DMny, DMnz, DMnd, count, index, Q_len, + int LMAX = 6, l, m, i, j, k, p, DMnd, count, index, Q_len, FDn, Nx, Ny, Nz, i_global, j_global, k_global, nbr_i, is, ie, js, je, ks, ke, nx_cor, ny_cor, nz_cor, nd_cor, is_phi, ie_phi, js_phi, je_phi, ks_phi, ke_phi, nx_phi, ny_phi, nz_phi, nd_phi, i_phi, j_phi, k_phi, @@ -1728,10 +1729,7 @@ void MultipoleExpansion_phi(SPARC_OBJ *pSPARC, double *f, double *d_cor) FDn = pSPARC->order / 2; - DMnx = pSPARC->Nx_d; - DMny = pSPARC->Ny_d; - DMnz = pSPARC->Nz_d; - DMnd = pSPARC->Nd_d; + DMnd =DMnx * DMny * DMnz; Lx = pSPARC->range_x; Ly = pSPARC->range_y; Lz = pSPARC->range_z; @@ -1748,15 +1746,15 @@ void MultipoleExpansion_phi(SPARC_OBJ *pSPARC, double *f, double *d_cor) // find distance between the center of the domain and finite-difference grids count = 0; for (k = 0; k < DMnz; k++) { - k_global = k + pSPARC->DMVertices[4]; // global coord + k_global = k + DMVertices[4]; // global coord z = k_global * pSPARC->delta_z - Lz/2.0; z2 = z * z; for (j = 0; j < DMny; j++) { - j_global = j + pSPARC->DMVertices[2]; // global coord + j_global = j + DMVertices[2]; // global coord y = j_global * pSPARC->delta_y - Ly/2.0; y2 = y * y; for (i = 0; i < DMnx; i++) { - i_global = i + pSPARC->DMVertices[0]; // global coord + i_global = i + DMVertices[0]; // global coord x = i_global * pSPARC->delta_x - Lx/2.0; x2 = x * x; r_pos_x[count] = x; @@ -1791,7 +1789,7 @@ void MultipoleExpansion_phi(SPARC_OBJ *pSPARC, double *f, double *d_cor) free(r_pos_x); free(r_pos_y); free(r_pos_z); free(r_pos_r); free(Ylm); free(r_pow_l); // do allreduce to sum over all phi process - MPI_Allreduce(MPI_IN_PLACE, Qlm, Q_len, MPI_DOUBLE, MPI_SUM, pSPARC->dmcomm_phi); + MPI_Allreduce(MPI_IN_PLACE, Qlm, Q_len, MPI_DOUBLE, MPI_SUM, comm); #ifdef DEBUG // Calculate dipole moment based on the Qlm values @@ -1821,12 +1819,12 @@ void MultipoleExpansion_phi(SPARC_OBJ *pSPARC, double *f, double *d_cor) // find correction contribution from each side for (nbr_i = 0; nbr_i < 6; nbr_i++) { - is = max(DMCorVert[nbr_i][0], pSPARC->DMVertices[0]); - ie = min(DMCorVert[nbr_i][1], pSPARC->DMVertices[1]); - js = max(DMCorVert[nbr_i][2], pSPARC->DMVertices[2]); - je = min(DMCorVert[nbr_i][3], pSPARC->DMVertices[3]); - ks = max(DMCorVert[nbr_i][4], pSPARC->DMVertices[4]); - ke = min(DMCorVert[nbr_i][5], pSPARC->DMVertices[5]); + is = max(DMCorVert[nbr_i][0], DMVertices[0]); + ie = min(DMCorVert[nbr_i][1], DMVertices[1]); + js = max(DMCorVert[nbr_i][2], DMVertices[2]); + je = min(DMCorVert[nbr_i][3], DMVertices[3]); + ks = max(DMCorVert[nbr_i][4], DMVertices[4]); + ke = min(DMCorVert[nbr_i][5], DMVertices[5]); nx_cor = ie - is + 1; ny_cor = je - js + 1; nz_cor = ke - ks + 1; @@ -1899,11 +1897,11 @@ void MultipoleExpansion_phi(SPARC_OBJ *pSPARC, double *f, double *d_cor) // calculate the correction "d_cor" for (k = ks; k <= ke; k++) { - k_phi = k - ks_phi; k_DM = k - pSPARC->DMVertices[4]; + k_phi = k - ks_phi; k_DM = k - DMVertices[4]; for (j = js; j <= je; j++) { - j_phi = j - js_phi; j_DM = j - pSPARC->DMVertices[2]; + j_phi = j - js_phi; j_DM = j - DMVertices[2]; for (i = is; i <= ie; i++) { - i_phi = i - is_phi; i_DM = i - pSPARC->DMVertices[0]; + i_phi = i - is_phi; i_DM = i - DMVertices[0]; for (p = 1; p <= FDn; p++) { switch (nbr_i) { case 0: @@ -1943,7 +1941,6 @@ void MultipoleExpansion_phi(SPARC_OBJ *pSPARC, double *f, double *d_cor) } - /** * @brief Use partial dipole to correct boundary condition for the poisson equation * -D2 phi(x) = f. @@ -2484,3 +2481,340 @@ void PartrialDipole_wire(SPARC_OBJ *pSPARC, double *f, double *d_cor) { #undef phi #undef f } + + + + + +void init_multipole_expansion(SPARC_OBJ *pSPARC, MPEXP_OBJ *MpExp, + int Nx, int Ny, int Nz, int DMnx, int DMny, int DMnz, int *DMVertices, MPI_Comm comm) +{ + if (comm == MPI_COMM_NULL) return; + double dx = pSPARC->delta_x; + double dy = pSPARC->delta_y; + double dz = pSPARC->delta_z; + double Lx = (Nx-1)*dx; + double Ly = (Ny-1)*dy; + double Lz = (Nz-1)*dz; + int DMnd = DMnx * DMny * DMnz; + int FDn = pSPARC->order / 2; + + /* find multipole moments Qlm */ + double *r_pos_x = (double *)malloc(sizeof(double) * DMnd); + double *r_pos_y = (double *)malloc(sizeof(double) * DMnd); + double *r_pos_z = (double *)malloc(sizeof(double) * DMnd); + MpExp->r_pos_r = (double *)malloc(sizeof(double) * DMnd); + double *r_pos_r = MpExp->r_pos_r; + + // find distance between the center of the domain and finite-difference grids + int count = 0; + for (int k = 0; k < DMnz; k++) { + double z = (k + DMVertices[4]) * dz; + for (int j = 0; j < DMny; j++) { + double y = (j + DMVertices[2]) * dy; + for (int i = 0; i < DMnx; i++) { + double x = (i + DMVertices[0]) * dx; + r_pos_x[count] = x - Lx/2.0; + r_pos_y[count] = y - Ly/2.0; + r_pos_z[count] = z - Lz/2.0; + nonCart2Cart_grad(pSPARC, r_pos_x+count, r_pos_y+count, r_pos_z+count); + CalculateDistance(pSPARC, x, y, z, Lx/2.0, Ly/2.0, Lz/2.0, r_pos_r+count); + count++; + } + } + } + + int LMAX = 6; + int sh_len = (LMAX+1)*(LMAX+1); + MpExp->Ylm = (double **)malloc(sizeof(double*) * sh_len); + + int index = 0; + for (int l = 0; l <= LMAX; l++) { + for (int m = -l; m <= l; m++) { + MpExp->Ylm[index] = (double *)malloc(sizeof(double) * DMnd); + RealSphericalHarmonic(DMnd, r_pos_x, r_pos_y, r_pos_z, r_pos_r, l, m, MpExp->Ylm[index]); + index++; + } + } + free(r_pos_x); free(r_pos_y); free(r_pos_z); + + // define the “correction domain” which contributes to the charge correction. i.e. 0 to FDn-1 and + // nx-FDn nx-1 in each direction. + int DMCorVert[6][6]; + DMCorVert[0][0]=0; DMCorVert[0][1]=FDn-1; DMCorVert[0][2]=0; DMCorVert[0][3]=Ny-1; DMCorVert[0][4]=0; DMCorVert[0][5]=Nz-1; + DMCorVert[1][0]=Nx-FDn; DMCorVert[1][1]=Nx-1; DMCorVert[1][2]=0; DMCorVert[1][3]=Ny-1; DMCorVert[1][4]=0; DMCorVert[1][5]=Nz-1; + DMCorVert[2][0]=0; DMCorVert[2][1]=Nx-1; DMCorVert[2][2]=0; DMCorVert[2][3]=FDn-1; DMCorVert[2][4]=0; DMCorVert[2][5]=Nz-1; + DMCorVert[3][0]=0; DMCorVert[3][1]=Nx-1; DMCorVert[3][2]=Ny-FDn; DMCorVert[3][3]=Ny-1; DMCorVert[3][4]=0; DMCorVert[3][5]=Nz-1; + DMCorVert[4][0]=0; DMCorVert[4][1]=Nx-1; DMCorVert[4][2]=0; DMCorVert[4][3]=Ny-1; DMCorVert[4][4]=0; DMCorVert[4][5]=FDn-1; + DMCorVert[5][0]=0; DMCorVert[5][1]=Nx-1; DMCorVert[5][2]=0; DMCorVert[5][3]=Ny-1; DMCorVert[5][4]=Nz-FDn; DMCorVert[5][5]=Nz-1; + + MpExp->nd_phi_max = 0; + for (int nbr_i = 0; nbr_i < 6; nbr_i++) { + int is = max(DMCorVert[nbr_i][0], DMVertices[0]); + int ie = min(DMCorVert[nbr_i][1], DMVertices[1]); + int js = max(DMCorVert[nbr_i][2], DMVertices[2]); + int je = min(DMCorVert[nbr_i][3], DMVertices[3]); + int ks = max(DMCorVert[nbr_i][4], DMVertices[4]); + int ke = min(DMCorVert[nbr_i][5], DMVertices[5]); + int nx_cor = ie - is + 1; + int ny_cor = je - js + 1; + int nz_cor = ke - ks + 1; + int nd_cor = nx_cor * ny_cor * nz_cor; + MpExp->nd_cor[nbr_i] = nd_cor; + if (nd_cor <= 0) continue; + + // find the region of phi that have contribution to the correction domain + int is_phi = is; int ie_phi = ie; + int js_phi = js; int je_phi = je; + int ks_phi = ks; int ke_phi = ke; + switch (nbr_i) { + case 0: + is_phi = is - FDn; ie_phi = -1; break; + case 1: + is_phi = Nx; ie_phi = ie + FDn; break; + case 2: + js_phi = js - FDn; je_phi = -1; break; + case 3: + js_phi = Ny; je_phi = je + FDn; break; + case 4: + ks_phi = ks - FDn; ke_phi = -1; break; + case 5: + ks_phi = Nz; ke_phi = ke + FDn; break; + } + + int nx_phi = ie_phi - is_phi + 1; + int ny_phi = je_phi - js_phi + 1; + int nz_phi = ke_phi - ks_phi + 1; + int nd_phi = nx_phi * ny_phi * nz_phi; + MpExp->nd_phi[nbr_i] = nd_phi; + MpExp->nd_phi_max = max(MpExp->nd_phi_max, nd_phi); + + // calculate electrostatic potential "phi" inside + MpExp->Ylm_aug[nbr_i] = (double **) malloc(sizeof(double *) * sh_len); + double *r_pos_x = (double *)malloc( sizeof(double) * nd_phi ); + double *r_pos_y = (double *)malloc( sizeof(double) * nd_phi ); + double *r_pos_z = (double *)malloc( sizeof(double) * nd_phi ); + MpExp->r_pos_r_aug[nbr_i] = (double *)malloc( sizeof(double) * nd_phi); + double *r_pos_r = MpExp->r_pos_r_aug[nbr_i]; + + int count = 0; + for (int k = 0; k < nz_phi; k++) { + double z = (k + ks_phi) * dz; + for (int j = 0; j < ny_phi; j++) { + double y = (j + js_phi) * dy; + for (int i = 0; i < nx_phi; i++) { + double x = (i + is_phi) * dx; + r_pos_x[count] = x - Lx/2.0; + r_pos_y[count] = y - Ly/2.0; + r_pos_z[count] = z - Lz/2.0; + nonCart2Cart_grad(pSPARC, r_pos_x+count, r_pos_y+count, r_pos_z+count); + CalculateDistance(pSPARC, x, y, z, Lx/2.0, Ly/2.0, Lz/2.0, r_pos_r+count); + count++; + } + } + } + + int index = 0; + for (int l = 0; l <= LMAX; l++) { + for (int m = -l; m <= l; m++) { + MpExp->Ylm_aug[nbr_i][index] = (double *) malloc(sizeof(double) * nd_phi); + RealSphericalHarmonic(nd_phi, r_pos_x, r_pos_y, r_pos_z, r_pos_r, l, m, MpExp->Ylm_aug[nbr_i][index]); + index++; + } + } + free(r_pos_x); free(r_pos_y); free(r_pos_z); + } +} + +void free_multipole_expansion(MPEXP_OBJ *MpExp, MPI_Comm comm) +{ + if (comm == MPI_COMM_NULL) return; + int LMAX = 6; + int sh_len = (LMAX+1)*(LMAX+1); + + free(MpExp->r_pos_r); + for (int i = 0; i < sh_len; i++) { + free(MpExp->Ylm[i]); + } + free(MpExp->Ylm); + + for (int nbr_i = 0; nbr_i < 6; nbr_i++) { + if (MpExp->nd_cor[nbr_i] <= 0) continue; + free(MpExp->r_pos_r_aug[nbr_i]); + for (int i = 0; i < sh_len; i++) { + free(MpExp->Ylm_aug[nbr_i][i]); + } + free(MpExp->Ylm_aug[nbr_i]); + } +} + + +void apply_multipole_expansion(SPARC_OBJ *pSPARC, MPEXP_OBJ *MpExp, + int Nx, int Ny, int Nz, int DMnx, int DMny, int DMnz, + int *DMVertices, double *rhs, double *d, MPI_Comm comm) +{ +#define d(i,j,k) d[(k)*DMnx*DMny+(j)*DMnx+(i)] +#define phi(i,j,k) phi[(k)*nx_phi*ny_phi+(j)*nx_phi+(i)] + if (comm == MPI_COMM_NULL) return; + + int DMnd = DMnx * DMny * DMnz; + int LMAX = 6; + int sh_len = (LMAX+1)*(LMAX+1); + + double *Qlm = (double *) malloc(sh_len * sizeof(double)); + double *r_pow_l = (double *)malloc(sizeof(double) * DMnd); + for (int i = 0; i < DMnd; i++) r_pow_l[i] = 1.0; // init to 1 + + /* find multipole moments Qlm */ + double *r_pos_r = MpExp->r_pos_r; + int index = 0; + for (int l = 0; l <= LMAX; l++) { + // find r^l + if (l) { + for (int i = 0; i < DMnd; i++) r_pow_l[i] *= r_pos_r[i]; + } + for (int m = -l; m <= l; m++) { + Qlm[index] = 0.0; + for (int i = 0; i < DMnd; i++) { + + Qlm[index] += r_pow_l[i] * rhs[i] * MpExp->Ylm[index][i]; + } + Qlm[index] *= pSPARC->dV; + index++; + } + } + free(r_pow_l); + + MPI_Allreduce(MPI_IN_PLACE, Qlm, sh_len, MPI_DOUBLE, MPI_SUM, comm); + + #ifdef DEBUG_DIPOLE + // Calculate dipole moment based on the Qlm values + // dipole moment vector = (\int {x * rho} dV, \int {y * rho} dV, \int {z * rho} dV) + // dipole moment value is defined as the length of the dipole moment vector + // Note: + // 1. Qlm is defined using the spherical harmonics, which contains a factor of sqrt(3/(4*pi)) + // 2. Qlm is calculated using f = 4*pi*(rho+b), which includes another factor of 4*pi + double dipole_moment = sqrt(Qlm[1] * Qlm[1] + Qlm[2] * Qlm[2] + Qlm[3] * Qlm[3]); + const double Debye2eBohr = 0.3934303; // 1 Debye = 0.3934303 e*Bohr + const double eBohr2Debye = 1.0 / Debye2eBohr; + dipole_moment = dipole_moment / (4.0*M_PI*sqrt(3.0/4.0/M_PI)) * eBohr2Debye; + int rank; MPI_Comm_rank(comm, &rank); + if (rank == 0) printf("Dipole moment: %.6f (Debye)\n", dipole_moment); + #endif + + memset(d, 0, sizeof(double) * DMnd); + + int FDn = pSPARC->order / 2; + // define the “correction domain” which contributes to the charge correction. i.e. 0 to FDn-1 and + // nx-FDn nx-1 in each direction. + int DMCorVert[6][6]; + DMCorVert[0][0]=0; DMCorVert[0][1]=FDn-1; DMCorVert[0][2]=0; DMCorVert[0][3]=Ny-1; DMCorVert[0][4]=0; DMCorVert[0][5]=Nz-1; + DMCorVert[1][0]=Nx-FDn; DMCorVert[1][1]=Nx-1; DMCorVert[1][2]=0; DMCorVert[1][3]=Ny-1; DMCorVert[1][4]=0; DMCorVert[1][5]=Nz-1; + DMCorVert[2][0]=0; DMCorVert[2][1]=Nx-1; DMCorVert[2][2]=0; DMCorVert[2][3]=FDn-1; DMCorVert[2][4]=0; DMCorVert[2][5]=Nz-1; + DMCorVert[3][0]=0; DMCorVert[3][1]=Nx-1; DMCorVert[3][2]=Ny-FDn; DMCorVert[3][3]=Ny-1; DMCorVert[3][4]=0; DMCorVert[3][5]=Nz-1; + DMCorVert[4][0]=0; DMCorVert[4][1]=Nx-1; DMCorVert[4][2]=0; DMCorVert[4][3]=Ny-1; DMCorVert[4][4]=0; DMCorVert[4][5]=FDn-1; + DMCorVert[5][0]=0; DMCorVert[5][1]=Nx-1; DMCorVert[5][2]=0; DMCorVert[5][3]=Ny-1; DMCorVert[5][4]=Nz-FDn; DMCorVert[5][5]=Nz-1; + + // find correction contribution from each side + for (int nbr_i = 0; nbr_i < 6; nbr_i++) { + int is = max(DMCorVert[nbr_i][0], DMVertices[0]); + int ie = min(DMCorVert[nbr_i][1], DMVertices[1]); + int js = max(DMCorVert[nbr_i][2], DMVertices[2]); + int je = min(DMCorVert[nbr_i][3], DMVertices[3]); + int ks = max(DMCorVert[nbr_i][4], DMVertices[4]); + int ke = min(DMCorVert[nbr_i][5], DMVertices[5]); + int nx_cor = ie - is + 1; + int ny_cor = je - js + 1; + int nz_cor = ke - ks + 1; + int nd_cor = nx_cor * ny_cor * nz_cor; + assert(MpExp->nd_cor[nbr_i] == nd_cor); + if (nd_cor <= 0) continue; + + // find the region of phi that have contribution to the correction domain + int is_phi = is; int ie_phi = ie; + int js_phi = js; int je_phi = je; + int ks_phi = ks; int ke_phi = ke; + switch (nbr_i) { + case 0: + is_phi = is - FDn; ie_phi = -1; break; + case 1: + is_phi = Nx; ie_phi = ie + FDn; break; + case 2: + js_phi = js - FDn; je_phi = -1; break; + case 3: + js_phi = Ny; je_phi = je + FDn; break; + case 4: + ks_phi = ks - FDn; ke_phi = -1; break; + case 5: + ks_phi = Nz; ke_phi = ke + FDn; break; + } + + int nx_phi = ie_phi - is_phi + 1; + int ny_phi = je_phi - js_phi + 1; + int nz_phi = ke_phi - ks_phi + 1; + int nd_phi = nx_phi * ny_phi * nz_phi; + assert(MpExp->nd_phi[nbr_i] == nd_phi); + + // calculate electrostatic potential "phi" inside + double *phi = (double *)calloc( nd_phi , sizeof(double) ); + double *r_pow_l = (double *)malloc( sizeof(double) * nd_phi ); + for (int i = 0; i < nd_phi; i++) r_pow_l[i] = 1.0; // init r_pow_l to 1 + + double *r_pos_r = MpExp->r_pos_r_aug[nbr_i]; + double **Ylm = MpExp->Ylm_aug[nbr_i]; + int index = 0; + for (int l = 0; l <= LMAX; l++) { + // find r^(l+1) + for (int i = 0; i < nd_phi; i++) r_pow_l[i] *= r_pos_r[i]; + for (int m = -l; m <= l; m++) { + for (int i = 0; i < nd_phi; i++) + phi[i] += 1.0 / ((2*l+1) * r_pow_l[i]) * Ylm[index][i] * Qlm[index]; + index++; + } + } + + // calculate the correction "d" + for (int k = ks; k <= ke; k++) { + int k_phi = k - ks_phi; int k_DM = k - DMVertices[4]; + for (int j = js; j <= je; j++) { + int j_phi = j - js_phi; int j_DM = j - DMVertices[2]; + for (int i = is; i <= ie; i++) { + int i_phi = i - is_phi; int i_DM = i - DMVertices[0]; + for (int p = 1; p <= FDn; p++) { + switch (nbr_i) { + case 0: + if ((i-p) < 0) + d(i_DM,j_DM,k_DM) -= pSPARC->D2_stencil_coeffs_x[p] * phi(i_phi-p,j_phi,k_phi); + break; + case 1: + if ((i+p) >= Nx) + d(i_DM,j_DM,k_DM) -= pSPARC->D2_stencil_coeffs_x[p] * phi(i_phi+p,j_phi,k_phi); + break; + case 2: + if ((j-p) < 0) + d(i_DM,j_DM,k_DM) -= pSPARC->D2_stencil_coeffs_y[p] * phi(i_phi,j_phi-p,k_phi); + break; + case 3: + if ((j+p) >= Ny) + d(i_DM,j_DM,k_DM) -= pSPARC->D2_stencil_coeffs_y[p] * phi(i_phi,j_phi+p,k_phi); + break; + case 4: + if ((k-p) < 0) + d(i_DM,j_DM,k_DM) -= pSPARC->D2_stencil_coeffs_z[p] * phi(i_phi,j_phi,k_phi-p); + break; + case 5: + if ((k+p) >= Nz) + d(i_DM,j_DM,k_DM) -= pSPARC->D2_stencil_coeffs_z[p] * phi(i_phi,j_phi,k_phi+p); + break; + } + } + } + } + } + free(phi); + free(r_pow_l); + } + free(Qlm); +#undef d +#undef phi +} diff --git a/src/energy.c b/src/energy.c index a050d2ce..c51da7ca 100644 --- a/src/energy.c +++ b/src/energy.c @@ -13,12 +13,14 @@ #include #include #include +#include #include "energy.h" #include "exchangeCorrelation.h" #include "occupation.h" #include "tools.h" #include "isddft.h" +#include "sqProperties.h" #include "sqEnergy.h" #define TEMP_TOL (1e-14) @@ -45,7 +47,7 @@ void Calculate_Free_Energy(SPARC_OBJ *pSPARC, double *electronDens) Calculate_Exc(pSPARC, electronDens); // band structure energy - if (pSPARC->SQFlag == 1) { + if (pSPARC->sqAmbientFlag == 1 || pSPARC->sqHighTFlag == 1) { Eband = Calculate_Eband_SQ(pSPARC); } else { Eband = Calculate_Eband(pSPARC); @@ -58,7 +60,7 @@ void Calculate_Free_Energy(SPARC_OBJ *pSPARC, double *electronDens) pSPARC->Eband = Eband; // calculate entropy - if (pSPARC->SQFlag == 1) { + if (pSPARC->sqAmbientFlag == 1 || pSPARC->sqHighTFlag == 1) { pSPARC->Entropy = Calculate_electronicEntropy_SQ(pSPARC); } else { pSPARC->Entropy = Calculate_electronicEntropy(pSPARC); diff --git a/src/finalization.c b/src/finalization.c index b9043b52..6487dc26 100644 --- a/src/finalization.c +++ b/src/finalization.c @@ -20,12 +20,14 @@ #include "tools.h" #include "eigenSolver.h" // free_GTM_CheFSI() #include "eigenSolverKpt.h" // free_GTM_CheFSI_kpt() +#include "sqFinalization.h" +#include "ofdft.h" #include "exactExchangeFinalization.h" #include "d3finalization.h" #include "vdWDFfinalization.h" #include "mGGAfinalization.h" -#include "sqFinalization.h" #include "cyclix_tools.h" +#include "electrostatics.h" #include "sparc_mlff_interface.h" /* ScaLAPACK routines */ @@ -47,13 +49,17 @@ * @param pSPARC The pointer that points to SPARC_OBJ type structure SPARC. */ void Finalize(SPARC_OBJ *pSPARC) -{ +{ Free_basic(pSPARC); - if (pSPARC->SQFlag == 1) { + if (pSPARC->sqAmbientFlag == 1 || pSPARC->sqHighTFlag == 1) { Free_SQ(pSPARC); - } else if (pSPARC->mlff_flag != 21) { - Free_SPARC(pSPARC); - } + } else if (pSPARC->OFDFTFlag == 1) { + Free_OFDFT(pSPARC); + } else { + if (pSPARC->mlff_flag != 21){ + Free_SPARC(pSPARC); + } + } FILE *output_fp; int rank; @@ -168,6 +174,8 @@ void Free_basic(SPARC_OBJ *pSPARC) { free(pSPARC->electronDens_at); free(pSPARC->electronDens_core); free(pSPARC->electronDens); + if (pSPARC->usefock > 0) + free(pSPARC->electronDens_pbe); if (pSPARC->spin_typ > 0) { free(pSPARC->mag); free(pSPARC->mag_at); @@ -201,6 +209,9 @@ void Free_basic(SPARC_OBJ *pSPARC) { } } + // No mixing in OFDFT + if (pSPARC->OFDFTFlag == 1) return; + // mixing variables if (pSPARC->dmcomm_phi != MPI_COMM_NULL) { free(pSPARC->mixing_hist_xk); @@ -223,6 +234,12 @@ void Free_basic(SPARC_OBJ *pSPARC) { } free(pSPARC->mixing_hist_Pfk); + + // multipole expansion + if (pSPARC->BC == 1) { + free_multipole_expansion(pSPARC->MpExp, pSPARC->dmcomm_phi); + free(pSPARC->MpExp); + } } // free preconditioner coeff arrays @@ -283,14 +300,6 @@ void Free_SPARC(SPARC_OBJ *pSPARC) { free(pSPARC->IP_displ); if (pSPARC->SOC_Flag) free(pSPARC->IP_displ_SOC); - - if (pSPARC->usefock > 0) { - free_exx(pSPARC); - } - - if (pSPARC->CyclixFlag) { - free_cyclix(pSPARC); - } if (pSPARC->Nkpts >= 1 && pSPARC->kptcomm_index != -1) { free(pSPARC->kptWts_loc); @@ -303,7 +312,7 @@ void Free_SPARC(SPARC_OBJ *pSPARC) { free(pSPARC->Veff_loc_dmcomm); } free(pSPARC->Veff_loc_kptcomm_topo); - + // free D2D targets between phi comm and psi comm Free_D2D_Target(&pSPARC->d2d_dmcomm_phi, &pSPARC->d2d_dmcomm, pSPARC->dmcomm_phi, (pSPARC->spincomm_index == 0 && pSPARC->kptcomm_index == 0 && pSPARC->bandcomm_index == 0) ? @@ -322,12 +331,21 @@ void Free_SPARC(SPARC_OBJ *pSPARC) { if (pSPARC->d3Flag == 1) { free_D3_coefficients(pSPARC); // this function is moved from electronicGroundState.c } + if (pSPARC->ixc[3] != 0){ vdWDF_free(pSPARC); } if (pSPARC->ixc[2] == 1) { free_MGGA(pSPARC); } + + if (pSPARC->usefock > 0) { + free_exx(pSPARC); + } + + if (pSPARC->CyclixFlag) { + free_cyclix(pSPARC); + } // free communicators if (pSPARC->dmcomm_phi != MPI_COMM_NULL) { diff --git a/src/forces.c b/src/forces.c index acdff90b..a082089f 100644 --- a/src/forces.c +++ b/src/forces.c @@ -696,9 +696,11 @@ void Calculate_forces_xc_linear(SPARC_OBJ *pSPARC, double *forces_xc) { */ void Calculate_nonlocal_forces(SPARC_OBJ *pSPARC) { - if (pSPARC->SQFlag == 1) { + if (pSPARC->OFDFTFlag == 1) return; + + if (pSPARC->sqAmbientFlag == 1 || pSPARC->sqHighTFlag == 1) { #ifdef SPARCX_ACCEL - if (pSPARC->useACCEL == 1 && pSPARC->cell_typ == 0) + if (pSPARC->useACCEL == 1 && pSPARC->cell_typ == 0 && pSPARC->usefock <=1) { pSPARC->pSQ->forceFlag = 1; double lambda_min, lambda_max; @@ -709,7 +711,7 @@ void Calculate_nonlocal_forces(SPARC_OBJ *pSPARC) Calculate_nonlocal_forces_SQ(pSPARC); } else if (pSPARC->isGammaPoint) { #ifdef SPARCX_ACCEL - if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->spin_typ <= 1 && pSPARC->Nd_d_dmcomm == pSPARC->Nd) + if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->spin_typ <= 1 && (pSPARC->Nd_d_dmcomm == pSPARC->Nd || pSPARC->useACCELGT)) { ACCEL_Calculate_nonlocal_forces_linear(pSPARC); } else @@ -719,7 +721,7 @@ void Calculate_nonlocal_forces(SPARC_OBJ *pSPARC) } } else { #ifdef SPARCX_ACCEL - if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->spin_typ <= 1 && pSPARC->Nd_d_dmcomm == pSPARC->Nd) + if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->spin_typ <= 1 && (pSPARC->Nd_d_dmcomm == pSPARC->Nd || pSPARC->useACCELGT)) { ACCEL_Calculate_nonlocal_forces_kpt(pSPARC); } else diff --git a/src/highT/include/sqHighT.h b/src/highT/include/sqHighT.h new file mode 100644 index 00000000..31f3876a --- /dev/null +++ b/src/highT/include/sqHighT.h @@ -0,0 +1,24 @@ +/** + * @file sqHighT.h + * @brief This file contains the function declarations for SQ method. + * + * @authors Xin Jing + * Phanish Suryanarayana + * + * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech. + */ + +#ifndef SQHIGHT_H +#define SQHIGHT_H + +#include "isddft.h" + +/** + * @brief Gauss Quadrature method + * + * @param scf_iter The scf iteration counter + */ +void GaussQuadrature_highT(SPARC_OBJ *pSPARC, int SCFCount); + + +#endif \ No newline at end of file diff --git a/src/highT/include/sqHighTDensity.h b/src/highT/include/sqHighTDensity.h new file mode 100644 index 00000000..32ad6801 --- /dev/null +++ b/src/highT/include/sqHighTDensity.h @@ -0,0 +1,26 @@ +/** + * @file sqHighTDensity.h + * @brief This file contains the function declarations for SQ method. + * + * @authors Xin Jing + * Phanish Suryanarayana + * + * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech. + */ + +#ifndef SQHIGHTDENSITY_H +#define SQHIGHTDENSITY_H + +#include "isddft.h" + +/** + * @brief Calculate electron density using SQ method + */ +void Calculate_elecDens_SQ_highT(SPARC_OBJ *pSPARC, int SCFcount); + +/** + * @brief Compute all columns of density matrix using Gauss Quadrature + */ +void calculate_density_matrix_SQ_highT(SPARC_OBJ *pSPARC); + +#endif \ No newline at end of file diff --git a/src/highT/include/sqHighTExactExchange.h b/src/highT/include/sqHighTExactExchange.h new file mode 100644 index 00000000..407ef70e --- /dev/null +++ b/src/highT/include/sqHighTExactExchange.h @@ -0,0 +1,130 @@ +/** + * @file sqHighTExactExchange.h + * @brief This file contains the function declarations for SQ method. + * + * @authors Xin Jing + * Phanish Suryanarayana + * + * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech. + */ + +#ifndef SQHIGHTEXACTEXCHANGE_H +#define SQHIGHTEXACTEXCHANGE_H + +#include "isddft.h" + +/** + * @brief claculate exact exchange energy using SQ + */ +void exact_exchange_energy_SQ(SPARC_OBJ *pSPARC); + +/** + * @brief claculate exact exchange energy in SQ by solving poisson's equations + */ +void evaluate_exact_exchange_energy_SQ(SPARC_OBJ *pSPARC); + +/** + * @brief claculate exact exchange energy in SQ by using the basis + */ +void evaluate_exact_exchange_energy_Acc_SQ(SPARC_OBJ *pSPARC); + +/** + * @brief claculate exact exchange potential using SQ + */ +void exact_exchange_potential_SQ(SPARC_OBJ *pSPARC, const double *x, const int indx, double *Hx); + +/** + * @brief claculate exact exchange potential in SQ by using the basis + */ +void evaluate_exact_exchange_potential_ACC_SQ(SPARC_OBJ *pSPARC, const double *x, const int indx, double *Hx); + +/** + * @brief claculate exact exchange potential in SQ by solving poisson's equations + */ +void evaluate_exact_exchange_potential_SQ(SPARC_OBJ *pSPARC, const double *x, const int indx, double *Hx); + +/** + * @brief calculate poisson's right hand side for hybrid functional + */ +void poisson_RHS_hybrid(SPARC_OBJ *pSPARC, double *rhs, int Nd); + +/** + * @brief calculate poisson's right hand side for hybrid functional + * + * Note: this is used when rhs and density matrix are eccentric + */ +void poisson_RHS_hybrid_eccentric(SPARC_OBJ *pSPARC, + const double *Dn, const int cDx, const int cDy, const int cDz, const int indx, + const int Nx, const int Ny, const int Nz, const double *x, double *rhs); + +/** + * @brief collect column of density matrix + */ +void collect_col_of_Density_matrix(SPARC_OBJ *pSPARC); + +/** + * @brief Calculate the basis, i.e. the solution of poissons equation with e_n as rhs + */ +void calculate_basis(SPARC_OBJ *pSPARC); + +/** + * @brief Restrict column of density matrix onto current local domain + */ +void restrict_Dn(const double *Dn, const int cDx, const int cDy, const int cDz, + const int Nx, const int Ny, const int Nz, double *Dn_res); + +/** + * @brief Compute explicit exact exchange potential matrix + */ +void compute_exx_potential_SQ(SPARC_OBJ *pSPARC); + +/** + * @brief Compute explicit exact exchange potential matrix for each node + */ +void compute_exx_potential_node_SQ(SPARC_OBJ *pSPARC, int indx, double *exxPot); + +/** + * @brief Compute erfc(\mu R) in HSE + */ +void calculate_erfcR(SPARC_OBJ *pSPARC); + +/** + * @brief Compute exact exchange stress contribution in SQ + */ +void exact_exchange_stress_node_SQ(SPARC_OBJ *pSPARC, double *Dn, + double *gradx_Dn, double *grady_Dn, double *gradz_Dn, double *s_exx); + +/** + * @brief Compute exact exchange stress using basis in SQ for each node + */ +void evaluate_exact_exchange_stress_node_ACC_SQ(SPARC_OBJ *pSPARC, + double *Dn, double *gradx_Dn, double *grady_Dn, double *gradz_Dn, double *s_exx); + +/** + * @brief Compute exact exchange stress by solving poisson's equations in SQ for each node + */ +void evaluate_exact_exchange_stress_node_SQ(SPARC_OBJ *pSPARC, double *Dn, + double *gradx_Dn, double *grady_Dn, double *gradz_Dn, double *s_exx); + +/** + * @brief Compute exact exchange stress in SQ + */ +void Calculate_exact_exchange_stress_SQ(SPARC_OBJ *pSPARC); + +/** + * @brief Compute exact exchange pressure in SQ + */ +void exact_exchange_pressure_SQ(SPARC_OBJ *pSPARC); + +/** + * @brief Compute exact exchange pressure in SQ + */ +void Calculate_exact_exchange_pressure_SQ(SPARC_OBJ *pSPARC); + + +/** + * @brief Free SCF variables for SQ-hybrid + */ +void free_exx_SQ_highT(SPARC_OBJ *pSPARC); + +#endif // SQ_H \ No newline at end of file diff --git a/src/highT/include/sqHighTInitialization.h b/src/highT/include/sqHighTInitialization.h new file mode 100644 index 00000000..debe2c8b --- /dev/null +++ b/src/highT/include/sqHighTInitialization.h @@ -0,0 +1,24 @@ +/** + * @file sqHighTInitialization.h + * @brief This file contains the function declarations for SQ method. + * + * @authors Xin Jing + * Phanish Suryanarayana + * + * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech. + */ + +#ifndef SQHIGHTINITIALIZATION_H +#define SQHIGHTINITIALIZATION_H + +#include "isddft.h" +/** + * @brief Initialize SQ variables and create necessary communicators + */ +void init_SQ_HighT(SPARC_OBJ *pSPARC); + +void init_exx_SQ_highT(SPARC_OBJ *pSPARC); + +double memory_estimation_SQ_highT(const SPARC_OBJ *pSPARC); + +#endif // SQHIGHTINITIALIZATION_H \ No newline at end of file diff --git a/src/highT/include/sqtool.h b/src/highT/include/sqtool.h deleted file mode 100644 index b1939b91..00000000 --- a/src/highT/include/sqtool.h +++ /dev/null @@ -1,40 +0,0 @@ -/** - * @file sqtool.h - * @brief This file contains the function declarations for SQ method. - * - * @authors Xin Jing - * Phanish Suryanarayana - * - * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech. - */ - -#ifndef SQTOOL_H -#define SQTOOL_H - - -/** - * @brief tools in SQ-type communication - */ -void Get_xyz_rs_counts(int *counts, int *layers, int *psize, int *x_counts, int *y_counts, int *z_counts); - -/** - * @brief tools in SQ-type communication - */ -void Get_reverse(int *start, int shift1, int n, int *array, int shift2); - -/** - * @brief tools in SQ-type communication - */ -void Get_in_order(int *start, int shift1, int n, int *array, int shift2); - -/** - * @brief tools in SQ-type communication - */ -void Find_size_dir(int rem, int coords, int psize, int *small, int *large); - -/** - * @brief symmetrize SQ stress - */ -void symmetrize_stress_SQ(double *stress_out, double *stress_in); - -#endif \ No newline at end of file diff --git a/src/highT/sqDensity.c b/src/highT/sqDensity.c deleted file mode 100644 index 3c885446..00000000 --- a/src/highT/sqDensity.c +++ /dev/null @@ -1,99 +0,0 @@ -/*** - * @file sqProperties.c - * @brief This file contains the functions for force calculation using SQ method. - * - * @authors Xin Jing - * Phanish Suryanarayana - * - * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech. - */ - -#include -#include -#include -#include -#include -#include -/** BLAS and LAPACK routines */ -#ifdef USE_MKL - #include -#else - #include - #include -#endif - -#include "sq.h" -#include "sqDensity.h" -#include "occupation.h" -#include "tools.h" - - -#define max(a,b) ((a)>(b)?(a):(b)) -#define min(a,b) ((a)<(b)?(a):(b)) -#define SIGN(a, b) ((b) >= 0.0 ? fabs(a) : -fabs(a)) - -#define TEMP_TOL (1e-14) - - -/** - * @brief Calculate electron density using SQ method - */ -void Calculate_elecDens_SQ(SPARC_OBJ *pSPARC, int SCFcount) { - // Gauss Quadrature for electron density - GaussQuadrature(pSPARC, SCFcount); -} - - -/** - * @brief Compute column of density matrix using Gauss Quadrature - */ -void Gauss_density_matrix_col(SPARC_OBJ *pSPARC, int Nd, int npl, double *DMcol, double *V, double *w, double *D) -{ -#define DMcol(i,j,k) DMcol[(i)+(j)*DMnx_locex+(k)*DMnxny_locex] - SQ_OBJ *pSQ = pSPARC->pSQ; - int j, *nloc, FDn; - double *wte1, *gdwte1, *wgdwte1, *DMcol_vec; - - DMcol_vec = (double *) malloc(sizeof(double) * pSQ->Nd_loc); - - nloc = pSQ->nloc; - FDn = pSPARC->order / 2; - - int DMnx_locex, DMny_locex, DMnxny_locex; - DMnx_locex = 2*nloc[0]+1+2*FDn; - DMny_locex = 2*nloc[1]+1+2*FDn; - DMnxny_locex = DMnx_locex * DMny_locex; - - wte1 = (double *) calloc(sizeof(double), npl); - gdwte1 = (double *) calloc(sizeof(double), npl); - wgdwte1 = (double *) calloc(sizeof(double), npl); - - for (j = 0; j < npl; j++) { - wte1[j] = w[j * npl]; - } - - for (j = 0; j < npl; j++) { - gdwte1[j] = wte1[j] * smearing_function( - pSPARC->Beta, D[j], pSPARC->Efermi, pSPARC->elec_T_type); - } - - cblas_dgemv (CblasColMajor, CblasNoTrans, npl, npl, 1.0, - w, npl, gdwte1, 1, 0.0, wgdwte1, 1); - - cblas_dgemv (CblasColMajor, CblasNoTrans, Nd, npl, 1.0/pSPARC->dV, - V, Nd, wgdwte1, 1, 0.0, DMcol_vec, 1); - - int Nx_loc, Ny_loc, Nz_loc, NxNy_loc; - Nx_loc = pSQ->Nx_loc; - Ny_loc = pSQ->Ny_loc; - Nz_loc = pSQ->Nz_loc; - NxNy_loc = Nx_loc * Ny_loc; - restrict_to_subgrid(DMcol_vec, DMcol, DMnx_locex, Nx_loc, DMnxny_locex, NxNy_loc, - FDn, Nx_loc+FDn-1, FDn, Ny_loc+FDn-1, FDn, Nz_loc+FDn-1, 0, 0, 0); - - free(DMcol_vec); - free(wte1); - free(gdwte1); - free(wgdwte1); -#undef DMcol -} diff --git a/src/highT/sqHighT.c b/src/highT/sqHighT.c new file mode 100644 index 00000000..42222d37 --- /dev/null +++ b/src/highT/sqHighT.c @@ -0,0 +1,115 @@ +/*** + * @file sqHighT.c + * @brief This file contains the functions for SQ method. + * + * @authors Xin Jing + * Phanish Suryanarayana + * + * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech. + */ + +#include +#include +#include +#include +#include +#include +#include +#ifdef USE_MKL + #include +#else + #include +#endif + +#include "sq.h" +#include "sqHighT.h" +#include "sqHighTExactExchange.h" + +#ifdef SPARCX_ACCEL +#include "accel.h" +#endif + +#define max(a,b) ((a)>(b)?(a):(b)) +#define min(a,b) ((a)<(b)?(a):(b)) +#define SIGN(a, b) ((b) >= 0.0 ? fabs(a) : -fabs(a)) + +#define TEMP_TOL (1e-14) + +/** + * SQ TODO list: + * 1. Newtown Raphson algorithm for fermi level + * 2. Energy and forces correction + * 3. Always storage of nolocal projectors + * 4. Always use spherical Rcut region + * 5. Function for cell replication + */ + + +/** + * @brief Gauss Quadrature method + * + * @param scf_iter The scf iteration counter + */ +void GaussQuadrature_highT(SPARC_OBJ *pSPARC, int SCFCount) { + if (pSPARC->pSQ->dmcomm_SQ == MPI_COMM_NULL) return; + int nd, rank; + int *nloc, DMnx, DMny, DMnz, DMnd; + int Nx_loc, Ny_loc; + double lambda_min, lambda_max, lambda_min_MIN, lambda_max_MAX, x1, x2, *t0; + double time1, time2; + SQ_OBJ *pSQ = pSPARC->pSQ; + + nloc = pSQ->nloc; + DMnx = pSQ->DMnx_SQ; + DMny = pSQ->DMny_SQ; + DMnz = pSQ->DMnz_SQ; + DMnd = pSQ->DMnd_SQ; + Nx_loc = pSQ->Nx_loc; + Ny_loc = pSQ->Ny_loc; + MPI_Comm_rank(pSQ->dmcomm_SQ, & rank); + int flag_exxPot = (pSPARC->usefock > 0) && (pSPARC->usefock % 2 == 0) + && (pSPARC->ExxAcc == 1) && (pSPARC->SQ_highT_hybrid_gauss_mem == 0); + ////////////////////////////////////////////////////////////////////// + +#ifdef DEBUG + time2 = MPI_Wtime(); +#endif + + #ifdef SPARCX_ACCEL + if (pSPARC->useACCEL == 1 && pSPARC->cell_typ == 0 && pSPARC->usefock <=1) + { + ACCEL_SQ_LanczosAlgorithm_gauss(pSPARC, DMnx, DMny, DMnz, &lambda_min, &lambda_max); + } + else + #endif // SPARCX_ACCEL + { + t0 = (double *) malloc(sizeof(double) * pSQ->Nd_loc); + int center = nloc[0] + nloc[1]*Nx_loc + nloc[2]*Nx_loc*Ny_loc; + for (nd = 0; nd < DMnd; nd ++) { + // initialize t0 as identity vector + memset(t0, 0, sizeof(double)*pSQ->Nd_loc); + t0[center] = 1.0; + + // calculate exx potential if not saved + if (flag_exxPot == 1) { + double t1 = MPI_Wtime(); + compute_exx_potential_node_SQ(pSPARC, nd, pSQ->exxPot[0]); + double t2 = MPI_Wtime(); + pSPARC->ACEtime += (t2 - t1); + } + + LanczosAlgorithm_gauss(pSPARC, t0, &lambda_min, &lambda_max, nd, 0); + pSQ->mineig[nd] = lambda_min; + pSQ->maxeig[nd] = lambda_max; + } + free(t0); + } + + // This barrier fixed the severe slowdown of MPI communication on hive + MPI_Barrier(pSQ->dmcomm_SQ); + +#ifdef DEBUG + time1 = MPI_Wtime(); + if(!rank) printf("Rank %d finished Lanczos taking %.3f ms\n",rank, (time1-time2)*1e3); +#endif +} diff --git a/src/highT/sqHighTDensity.c b/src/highT/sqHighTDensity.c new file mode 100644 index 00000000..796ba655 --- /dev/null +++ b/src/highT/sqHighTDensity.c @@ -0,0 +1,82 @@ +/*** + * @file sqHighTDensity.c + * @brief This file contains the functions for force calculation using SQ method. + * + * @authors Xin Jing + * Phanish Suryanarayana + * + * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech. + */ + +#include +#include +#include +#include +#include +#include +#include +/** BLAS and LAPACK routines */ +#ifdef USE_MKL + #include +#else + #include + #include +#endif + +#include "sqHighT.h" +#include "sqHighTDensity.h" +#include "sqHighTExactExchange.h" +#include "sqParallelization.h" +#include "sqDensity.h" + + +#define max(a,b) ((a)>(b)?(a):(b)) +#define min(a,b) ((a)<(b)?(a):(b)) +#define SIGN(a, b) ((b) >= 0.0 ? fabs(a) : -fabs(a)) + +#define TEMP_TOL (1e-14) + + +/** + * @brief Calculate electron density using SQ method + */ +void Calculate_elecDens_SQ_highT(SPARC_OBJ *pSPARC, int SCFcount) +{ + SQ_OBJ *pSQ = pSPARC->pSQ; + + // communicate to get full values for PR domain + TransferVeff_sq2sqext(pSPARC, pSQ->Veff_loc_SQ, pSQ->Veff_PR); + + // Gauss Quadrature for electron density + GaussQuadrature_highT(pSPARC, SCFcount); + + // find Fermi energy (Efermi) + find_Efermi_SQ(pSPARC, SCFcount); + + // Calculate Electron Density + Calculate_elecDens_Gauss(pSPARC); +} + +/** + * @brief Compute all columns of density matrix using Gauss Quadrature + */ +void calculate_density_matrix_SQ_highT(SPARC_OBJ *pSPARC) +{ + SQ_OBJ *pSQ = pSPARC->pSQ; + if (pSQ->dmcomm_SQ == MPI_COMM_NULL) return; + + int DMnd = pSQ->DMnd_SQ; + int *nloc = pSQ->nloc; + int Nx_loc = pSQ->Nx_loc; + int Ny_loc = pSQ->Ny_loc; + int Nd_loc = pSQ->Nd_loc; + int NxNy_loc = Nx_loc*Ny_loc; + int center = nloc[0] + nloc[1]*Nx_loc + nloc[2]*NxNy_loc; + int flag_exxPot = (pSPARC->usefock > 0) && (pSPARC->usefock % 2 == 0) + && (pSPARC->ExxAcc == 1) && (pSPARC->SQ_highT_hybrid_gauss_mem == 0); + + for (int nd = 0; nd < DMnd; nd++) { + // Already saved + Gauss_density_matrix_col(pSPARC, pSQ->Nd_loc, pSPARC->SQ_npl_g, pSQ->Dn[nd], pSQ->lanczos_vec_all[nd], pSQ->w_all[nd], pSQ->gnd[nd]); + } +} \ No newline at end of file diff --git a/src/highT/sqHighTExactExchange.c b/src/highT/sqHighTExactExchange.c new file mode 100644 index 00000000..33b994bd --- /dev/null +++ b/src/highT/sqHighTExactExchange.c @@ -0,0 +1,925 @@ +/*** + * @file sqExactExchange.c + * @brief This file contains the functions for SQ method. + * + * @authors Xin Jing + * Phanish Suryanarayana + * + * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech. + */ + +#include +#include +#include +#include +#include +#include +#include +#ifdef USE_MKL + #include +#else + #include +#endif + +#include "sqHighTExactExchange.h" +#include "isddft.h" +#include "sqDensity.h" +#include "sqHighTDensity.h" +#include "sq.h" +#include "electrostatics.h" +#include "tools.h" +#include "parallelization.h" +#include "initialization.h" +#include "sqProperties.h" +#include "stress.h" +#include "kroneckerLaplacian.h" + +#define max(a,b) ((a)>(b)?(a):(b)) +#define min(a,b) ((a)<(b)?(a):(b)) +#define SIGN(a, b) ((b) >= 0.0 ? fabs(a) : -fabs(a)) + +#define TEMP_TOL (1e-14) + + +/** + * @brief claculate exact exchange energy using SQ + */ +void exact_exchange_energy_SQ(SPARC_OBJ *pSPARC) +{ +#ifdef DEBUG + int rank; + MPI_Comm_rank(MPI_COMM_WORLD, &rank); + double t1, t2; + t1 = MPI_Wtime(); +#endif + if (pSPARC->ExxAcc == 1) { + evaluate_exact_exchange_energy_Acc_SQ(pSPARC); + } else { + evaluate_exact_exchange_energy_SQ(pSPARC); + } +#ifdef DEBUG + t2 = MPI_Wtime(); +if(!rank) + printf("\nEvaluating Exact exchange energy took: %.3f ms\nExact exchange energy %.6f.\n", (t2-t1)*1e3, pSPARC->Eexx); +#endif +} + +/** + * @brief claculate exact exchange energy in SQ by solving poisson's equations + */ +void evaluate_exact_exchange_energy_SQ(SPARC_OBJ *pSPARC) +{ + SQ_OBJ *pSQ = pSPARC->pSQ; + if (pSQ->dmcomm_SQ == MPI_COMM_NULL) return; + + int DMnd = pSQ->DMnd_SQ; + int *nloc = pSQ->nloc; + int Nx_loc = pSQ->Nx_loc; + int Ny_loc = pSQ->Ny_loc; + int Nz_loc = pSQ->Nz_loc; + int Nd_loc = pSQ->Nd_loc; + int NxNy_loc = Nx_loc*Ny_loc; + int center = nloc[0] + nloc[1]*Nx_loc + nloc[2]*NxNy_loc; + + double Eex = 0; + int DMVertices[6] = {0, Nx_loc-1, 0, Ny_loc-1, 0, Nz_loc-1}; + double *rhs = (double *)malloc( Nd_loc * sizeof(double) ); + double *d_cor = (double *)malloc( Nd_loc * sizeof(double) ); + double *sol = (double *)malloc( Nd_loc * sizeof(double) ); + for (int nd = 0; nd < DMnd; nd++) { + for (int i = 0; i < Nd_loc; i++) rhs[i] = pSQ->Dn[nd][i]*pSQ->Dn[nd][i]; + poisson_RHS_hybrid(pSPARC, rhs, Nd_loc); + apply_multipole_expansion(pSPARC, pSQ->MpExp_exx, Nx_loc, Ny_loc, Nz_loc, Nx_loc, Ny_loc, Nz_loc, DMVertices, rhs, d_cor, MPI_COMM_SELF); + for (int i = 0; i < Nd_loc; i++) rhs[i] -= d_cor[i]; + LAP_KRON(pSQ->kron_lap->Nx, pSQ->kron_lap->Ny, pSQ->kron_lap->Nz, pSQ->kron_lap->Vx, pSQ->kron_lap->Vy, pSQ->kron_lap->Vz, + rhs, pSQ->kron_lap->inv_eig, sol); + Eex += sol[center]; + } + + Eex *= (-pSPARC->dV); + MPI_Allreduce(MPI_IN_PLACE, &Eex, 1, MPI_DOUBLE, MPI_SUM, pSQ->dmcomm_SQ); + pSPARC->Eexx = Eex * pSPARC->exx_frac; + + free(rhs); + free(d_cor); + free(sol); +} + + +/** + * @brief claculate exact exchange energy in SQ by using the basis + */ +void evaluate_exact_exchange_energy_Acc_SQ(SPARC_OBJ *pSPARC) +{ + SQ_OBJ *pSQ = pSPARC->pSQ; + if (pSQ->dmcomm_SQ == MPI_COMM_NULL) return; + + int DMnd = pSQ->DMnd_SQ; + int *nloc = pSQ->nloc; + int Nx_loc = pSQ->Nx_loc; + int Ny_loc = pSQ->Ny_loc; + int Nd_loc = pSQ->Nd_loc; + int NxNy_loc = Nx_loc*Ny_loc; + int center = nloc[0] + nloc[1]*Nx_loc + nloc[2]*NxNy_loc; + + double Eex = 0; + if (strcmpi(pSPARC->XC,"HSE") == 0) { + for (int indx = 0; indx < DMnd; indx++) { + for (int i = 0; i < Nd_loc; i++) { + Eex -= pSQ->Dn[indx][i] * pSQ->basis[center+i*pSQ->Nd_loc] * pSQ->Dn[indx][i] * pSQ->erfcR[center+i*pSQ->Nd_loc]; + } + } + } else { + for (int indx = 0; indx < DMnd; indx++) { + for (int i = 0; i < Nd_loc; i++) { + Eex -= pSQ->Dn[indx][i] * pSQ->basis[center+i*pSQ->Nd_loc] * pSQ->Dn[indx][i]; + } + } + } + + Eex *= pSPARC->dV; + MPI_Allreduce(MPI_IN_PLACE, &Eex, 1, MPI_DOUBLE, MPI_SUM, pSQ->dmcomm_SQ); + pSPARC->Eexx = Eex * pSPARC->exx_frac; +} + + +/** + * @brief claculate exact exchange potential using SQ + */ +void exact_exchange_potential_SQ(SPARC_OBJ *pSPARC, const double *x, const int indx, double *Hx) +{ + double t1, t2; + t1 = MPI_Wtime(); + if (pSPARC->ExxAcc == 1) { + evaluate_exact_exchange_potential_ACC_SQ(pSPARC, x, indx, Hx); + } else { + evaluate_exact_exchange_potential_SQ(pSPARC, x, indx, Hx); + } + t2 = MPI_Wtime(); + pSPARC->Exxtime += (t2 - t1); +} + + +/** + * @brief claculate exact exchange potential in SQ by using the basis + */ +void evaluate_exact_exchange_potential_ACC_SQ(SPARC_OBJ *pSPARC, const double *x, const int indx, double *Hx) +{ + SQ_OBJ *pSQ = pSPARC->pSQ; + if (pSQ->dmcomm_SQ == MPI_COMM_NULL) return; + + double *exxPot = (pSPARC->SQ_highT_hybrid_gauss_mem == 1) ? pSQ->exxPot[indx] : pSQ->exxPot[0]; + cblas_dgemv(CblasColMajor, CblasNoTrans, pSQ->Nd_loc, pSQ->Nd_loc, pSPARC->exx_frac, + exxPot, pSQ->Nd_loc, x, 1, 1.0, Hx, 1); +} + + +/** + * @brief claculate exact exchange potential in SQ by solving poisson's equations + */ +void evaluate_exact_exchange_potential_SQ(SPARC_OBJ *pSPARC, const double *x, const int indx, double *Hx) +{ + SQ_OBJ *pSQ = pSPARC->pSQ; + if (pSQ->dmcomm_SQ == MPI_COMM_NULL) return; + + int DMnx = pSQ->DMnx_SQ; + int DMny = pSQ->DMny_SQ; + int *nloc = pSQ->nloc; + int Nx_loc = pSQ->Nx_loc; + int Ny_loc = pSQ->Ny_loc; + int Nz_loc = pSQ->Nz_loc; + int Nd_loc = pSQ->Nd_loc; + + int DMVertices[6] = {0, Nx_loc-1, 0, Ny_loc-1, 0, Nz_loc-1}; + double *rhs = (double *)malloc( Nd_loc * sizeof(double) ); + double *d_cor = (double *)malloc( Nd_loc * sizeof(double) ); + double *sol = (double *)malloc( Nd_loc * sizeof(double) ); + + // node indx (i_dm, j_dm, k_dm) in local dmcomm_SQ domain + int k_dm = indx / (DMnx * DMny); + int j_dm = (indx - k_dm * (DMnx * DMny)) / DMnx; + int i_dm = indx % DMnx; + k_dm += nloc[2]; + j_dm += nloc[1]; + i_dm += nloc[0]; + + int count = 0; + for (int k_loc = -nloc[2]; k_loc <= nloc[2]; k_loc++) { + for (int j_loc = -nloc[1]; j_loc <= nloc[1]; j_loc++) { + for (int i_loc = -nloc[0]; i_loc <= nloc[0]; i_loc++) { + int indx_ = (i_loc+i_dm) + (j_loc+j_dm)*pSQ->DMnx_PR + (k_loc+k_dm)*pSQ->DMnx_PR*pSQ->DMny_PR; + assert(indx_>=0 && indx_DMnd_PR); + + poisson_RHS_hybrid_eccentric(pSPARC, pSQ->Dn_exx[indx_], i_loc, j_loc, k_loc, count, Nx_loc, Ny_loc, Nz_loc, x, rhs); + apply_multipole_expansion(pSPARC, pSQ->MpExp_exx, Nx_loc, Ny_loc, Nz_loc, Nx_loc, Ny_loc, Nz_loc, DMVertices, rhs, d_cor, MPI_COMM_SELF); + for (int i = 0; i < Nd_loc; i++) rhs[i] -= d_cor[i]; + LAP_KRON(pSQ->kron_lap->Nx, pSQ->kron_lap->Ny, pSQ->kron_lap->Nz, pSQ->kron_lap->Vx, pSQ->kron_lap->Vy, pSQ->kron_lap->Vz, + rhs, pSQ->kron_lap->inv_eig, sol); + Hx[count] -= pSPARC->exx_frac * sol[count]; + count++; + } + } + } + + free(rhs); + free(d_cor); + free(sol); +} + + +/** + * @brief calculate poisson's right hand side for hybrid functional + */ +void poisson_RHS_hybrid(SPARC_OBJ *pSPARC, double *rhs, int Nd) +{ + SQ_OBJ *pSQ = pSPARC->pSQ; + if (strcmpi(pSPARC->XC,"HSE") == 0) { + int *nloc = pSQ->nloc; + int Nx_loc = pSQ->Nx_loc; + int Ny_loc = pSQ->Ny_loc; + int NxNy_loc = Nx_loc*Ny_loc; + int center = nloc[0] + nloc[1]*Nx_loc + nloc[2]*NxNy_loc; + + for (int i = 0; i < Nd; i++) { + rhs[i] = (-4*M_PI) * rhs[i] * pSQ->erfcR[i+center*Nd]; + } + } else { + for (int i = 0; i < Nd; i++) { + rhs[i] = (-4*M_PI) * rhs[i]; + } + } +} + + +/** + * @brief calculate poisson's right hand side for hybrid functional + * + * Note: this is used when rhs and density matrix are eccentric + */ +void poisson_RHS_hybrid_eccentric(SPARC_OBJ *pSPARC, + const double *Dn, const int cDx, const int cDy, const int cDz, const int indx, + const int Nx, const int Ny, const int Nz, const double *x, double *rhs) +{ +#define rhs(i,j,k) rhs[(i)+(j)*Nx+(k)*NxNy] +#define x(i,j,k) x[(i)+(j)*Nx+(k)*NxNy] +#define erfcR(i,j,k,l) erfcR[(i)+(j)*Nx+(k)*NxNy+(l)*Nd] + + SQ_OBJ *pSQ = pSPARC->pSQ; + restrict_Dn(Dn, cDx, cDy, cDz, Nx, Ny, Nz, rhs); + + int NxNy = Nx * Ny; + int x_o_spos = max(0,cDx); + int x_o_epos = min(Nx+cDx,Nx)-1; + int y_o_spos = max(0,cDy); + int y_o_epos = min(Ny+cDy,Ny)-1; + int z_o_spos = max(0,cDz); + int z_o_epos = min(Nz+cDz,Nz)-1; + + if (strcmpi(pSPARC->XC,"HSE") == 0) { + int Nd = NxNy * Nz; + double *erfcR = pSQ->erfcR; + for (int k = z_o_spos; k <= z_o_epos; k++) { + for (int j = y_o_spos; j <= y_o_epos; j++) { + for (int i = x_o_spos; i <= x_o_epos; i++) { + rhs(i,j,k) *= (-4*M_PI*x(i,j,k)*erfcR(i,j,k,indx)); + } + } + } + } else { + for (int k = z_o_spos; k <= z_o_epos; k++) { + for (int j = y_o_spos; j <= y_o_epos; j++) { + for (int i = x_o_spos; i <= x_o_epos; i++) { + rhs(i,j,k) *= (-4*M_PI*x(i,j,k)); + } + } + } + } + +#undef rhs +#undef x +#undef erfcR +} + + +/** + * @brief collect column of density matrix + */ +void collect_col_of_Density_matrix(SPARC_OBJ *pSPARC) +{ + SQ_OBJ *pSQ = pSPARC->pSQ; + if (pSQ->dmcomm_SQ == MPI_COMM_NULL) return; + + int *nloc = pSQ->nloc; + int DMnx = pSQ->DMnx_SQ; + int DMny = pSQ->DMny_SQ; + int DMnz = pSQ->DMnz_SQ; + + double *send = (double *) malloc(pSQ->DMnd_SQ * sizeof(double)); + double *recv = (double *) malloc(pSQ->DMnd_PR * sizeof(double)); + assert(send != NULL && recv != NULL); + + // when Nd_loc becomes large, the data to be communicated becomes extremely large. + // MPI would fail because of limited cache. Thus we do it Nd_loc times. + for (int ind = 0; ind < pSQ->Nd_loc; ind++) { + for (int i = 0; i < pSQ->DMnd_SQ; i++) { + send[i] = pSQ->Dn[i][ind]; + } + D2Dext(pSQ->d2dext_dmcomm_sq, pSQ->d2dext_dmcomm_sq_ext, DMnx, DMny, DMnz, + nloc[0], nloc[1], nloc[2], send, recv, pSQ->dmcomm_d2dext_sq, sizeof(double)); + for (int i = 0; i < pSQ->DMnd_PR; i++) { + pSQ->Dn_exx[i][ind] = recv[i]; + } + } + + free(send); + free(recv); +} + + +/** + * @brief Calculate the basis, i.e. the solution of poissons equation with e_n as rhs + */ +void calculate_basis(SPARC_OBJ *pSPARC) +{ + SQ_OBJ *pSQ = pSPARC->pSQ; + if (pSQ->dmcomm_SQ == MPI_COMM_NULL) return; + int rank, size; + MPI_Comm_rank(pSQ->dmcomm_SQ, &rank); + MPI_Comm_size(pSQ->dmcomm_SQ, &size); + + int Nx_loc = pSQ->Nx_loc; + int Ny_loc = pSQ->Ny_loc; + int Nz_loc = pSQ->Nz_loc; + int Nd_loc = pSQ->Nd_loc; + int DMVertices[6] = {0, Nx_loc-1, 0, Ny_loc-1, 0, Nz_loc-1}; + + int *rcounts = (int *) malloc(sizeof(int) * size); + int *rdispls = (int *) malloc(sizeof(int) * size); + assert(rcounts != NULL && rdispls != NULL); + rdispls[0] = 0; + for (int i = 0; i < size; i++) { + rcounts[i] = Nd_loc / size + ((i < Nd_loc % size) ? 1 : 0); + if (i < size - 1) { + rdispls[i+1] = rdispls[i] + rcounts[i]; + } + } + + double *rhs = (double *) malloc(sizeof(double) * Nd_loc); + double *d_cor = (double *) calloc(sizeof(double), Nd_loc); + assert(rhs != NULL && d_cor != NULL); + + for (int nd = rdispls[rank]; nd < rdispls[rank]+rcounts[rank]; nd++) { + memset(rhs, 0, sizeof(double)*Nd_loc); + rhs[nd] = 1*(-4*M_PI); + apply_multipole_expansion(pSPARC, pSQ->MpExp_exx, Nx_loc, Ny_loc, Nz_loc, Nx_loc, Ny_loc, Nz_loc, DMVertices, rhs, d_cor, MPI_COMM_SELF); + for (int i = 0; i < Nd_loc; i++) rhs[i] -= d_cor[i]; + LAP_KRON(pSQ->kron_lap->Nx, pSQ->kron_lap->Ny, pSQ->kron_lap->Nz, pSQ->kron_lap->Vx, pSQ->kron_lap->Vy, pSQ->kron_lap->Vz, + rhs, pSQ->kron_lap->inv_eig, pSQ->basis+nd*Nd_loc); + } + + for (int i = 0; i < size; i++) { + rcounts[i] *= Nd_loc; + rdispls[i] *= Nd_loc; + } + MPI_Allgatherv(MPI_IN_PLACE, 1, MPI_DOUBLE, pSQ->basis, rcounts, rdispls, MPI_DOUBLE, pSQ->dmcomm_SQ); + + free(rhs); + free(d_cor); +} + + +/** + * @brief Restrict column of density matrix onto current local domain + */ +void restrict_Dn(const double *Dn, const int cDx, const int cDy, const int cDz, + const int Nx, const int Ny, const int Nz, double *Dn_res) +{ + int NxNy = Nx * Ny; + int x_o_spos = max(0,cDx); + int x_o_epos = min(Nx+cDx,Nx)-1; + int y_o_spos = max(0,cDy); + int y_o_epos = min(Ny+cDy,Ny)-1; + int z_o_spos = max(0,cDz); + int z_o_epos = min(Nz+cDz,Nz)-1; + int x_i_spos = max(0,-cDx); + int y_i_spos = max(0,-cDy); + int z_i_spos = max(0,-cDz); + + restrict_to_subgrid(Dn, Dn_res, Nx, Nx, NxNy, NxNy, + x_o_spos, x_o_epos, y_o_spos, y_o_epos, z_o_spos, z_o_epos, + x_i_spos, y_i_spos, z_i_spos, sizeof(double)); +} + + +/** + * @brief Compute explicit exact exchange potential matrix + */ +void compute_exx_potential_SQ(SPARC_OBJ *pSPARC) +{ + SQ_OBJ *pSQ = pSPARC->pSQ; + if (pSQ->dmcomm_SQ == MPI_COMM_NULL) return; + + for (int indx = 0; indx < pSQ->DMnd_SQ; indx++) { + compute_exx_potential_node_SQ(pSPARC, indx, pSQ->exxPot[indx]); + } +} + + +/** + * @brief Compute explicit exact exchange potential matrix for each node + */ +void compute_exx_potential_node_SQ(SPARC_OBJ *pSPARC, int indx, double *exxPot) +{ + SQ_OBJ *pSQ = pSPARC->pSQ; + if (pSQ->dmcomm_SQ == MPI_COMM_NULL) return; + + int *nloc = pSQ->nloc; + int DMnx = pSQ->DMnx_SQ; + int DMny = pSQ->DMny_SQ; + int Nx_loc = pSQ->Nx_loc; + int Ny_loc = pSQ->Ny_loc; + int Nz_loc = pSQ->Nz_loc; + int Nd_loc = pSQ->Nd_loc; + int DMnd_PR = pSQ->DMnd_PR; + + double *rho = (double *) malloc(sizeof(double)*Nd_loc*Nd_loc); + assert(rho != NULL); + + // local indx w.r.t. domain_SQ + int k_dm = indx / (DMnx * DMny); + int j_dm = (indx - k_dm * (DMnx * DMny)) / DMnx; + int i_dm = indx % DMnx; + // w.r.t. PR domain + k_dm += nloc[2]; + j_dm += nloc[1]; + i_dm += nloc[0]; + + memset(rho, 0, sizeof(double)*Nd_loc*Nd_loc); + int count = 0; + for (int k_loc = -nloc[2]; k_loc <= nloc[2]; k_loc++) { + for (int j_loc = -nloc[1]; j_loc <= nloc[1]; j_loc++) { + for (int i_loc = -nloc[0]; i_loc <= nloc[0]; i_loc++) { + int indx_ = (i_loc+i_dm) + (j_loc+j_dm)*pSQ->DMnx_PR + (k_loc+k_dm)*pSQ->DMnx_PR*pSQ->DMny_PR; + assert(indx_>=0 && indx_DMnd_PR); + restrict_Dn(pSQ->Dn_exx[indx_], i_loc, j_loc, k_loc, Nx_loc, Ny_loc, Nz_loc, rho+count*Nd_loc); + count++; + } + } + } + + // need to transpose density matrix + if (strcmpi(pSPARC->XC,"HSE") == 0) { + for (int j = 0; j < pSQ->Nd_loc; j++) { + for (int i = 0; i < pSQ->Nd_loc; i++) { + exxPot[i+j*pSQ->Nd_loc] = -rho[j+i*pSQ->Nd_loc] * pSQ->basis[i+j*pSQ->Nd_loc] * pSQ->erfcR[i+j*pSQ->Nd_loc]; + } + } + } else { + for (int j = 0; j < pSQ->Nd_loc; j++) { + for (int i = 0; i < pSQ->Nd_loc; i++) { + exxPot[i+j*pSQ->Nd_loc] = -rho[j+i*pSQ->Nd_loc] * pSQ->basis[i+j*pSQ->Nd_loc]; + } + } + } + free(rho); +} + + +/** + * @brief Compute erfc(\mu R) in HSE + */ +void calculate_erfcR(SPARC_OBJ *pSPARC) +{ + SQ_OBJ *pSQ = pSPARC->pSQ; + if (pSQ->dmcomm_SQ == MPI_COMM_NULL) return; + int rank, size; + MPI_Comm_rank(pSQ->dmcomm_SQ, &rank); + MPI_Comm_size(pSQ->dmcomm_SQ, &size); + + int *nloc = pSQ->nloc; + int Nx_loc = pSQ->Nx_loc; + int Ny_loc = pSQ->Ny_loc; + int Nd_loc = pSQ->Nd_loc; + + int *rcounts = (int *) malloc(sizeof(int) * size); + int *rdispls = (int *) malloc(sizeof(int) * size); + assert(rcounts != NULL && rdispls != NULL); + rdispls[0] = 0; + for (int i = 0; i < size; i++) { + rcounts[i] = Nd_loc / size + ((i < Nd_loc % size) ? 1 : 0); + if (i < size - 1) { + rdispls[i+1] = rdispls[i] + rcounts[i]; + } + } + + for (int nd = rdispls[rank]; nd < rdispls[rank]+rcounts[rank]; nd++) { + double *erfcR = pSQ->erfcR + nd*Nd_loc; + int k_dm = nd / (Nx_loc * Ny_loc); + int j_dm = (nd - k_dm * (Nx_loc * Ny_loc)) / Nx_loc; + int i_dm = nd % Nx_loc; + double nx = (i_dm - nloc[0]) * pSPARC->delta_x; + double ny = (j_dm - nloc[1]) * pSPARC->delta_y; + double nz = (k_dm - nloc[2]) * pSPARC->delta_z; + + int count = 0; + for (int k = -nloc[2]; k <= nloc[2]; k++) { + double rz = k*pSPARC->delta_z; + for (int j = -nloc[1]; j <= nloc[1]; j++) { + double ry = j*pSPARC->delta_y; + for (int i = -nloc[0]; i <= nloc[0]; i++) { + double rx = i*pSPARC->delta_x; + CalculateDistance(pSPARC, rx, ry, rz, nx, ny, nz, erfcR+count); + erfcR[count] = erfc(pSPARC->hyb_range_fock * erfcR[count]); + count ++; + } + } + } + } + for (int i = 0; i < size; i++) { + rcounts[i] *= Nd_loc; + rdispls[i] *= Nd_loc; + } + + MPI_Allgatherv(MPI_IN_PLACE, 1, MPI_DOUBLE, pSQ->erfcR, rcounts, rdispls, MPI_DOUBLE, pSQ->dmcomm_SQ); +} + + +/** + * @brief Compute exact exchange stress contribution in SQ + */ +void exact_exchange_stress_node_SQ(SPARC_OBJ *pSPARC, double *Dn, + double *gradx_Dn, double *grady_Dn, double *gradz_Dn, double *s_exx) +{ + if (pSPARC->ExxAcc == 1) { + evaluate_exact_exchange_stress_node_ACC_SQ(pSPARC, Dn, gradx_Dn, grady_Dn, gradz_Dn, s_exx); + } else { + evaluate_exact_exchange_stress_node_SQ(pSPARC, Dn, gradx_Dn, grady_Dn, gradz_Dn, s_exx); + } +} + + +/** + * @brief Compute exact exchange stress using basis in SQ for each node + */ +void evaluate_exact_exchange_stress_node_ACC_SQ(SPARC_OBJ *pSPARC, double *Dn, + double *gradx_Dn, double *grady_Dn, double *gradz_Dn, double *s_exx) +{ +#define s_exx(i,j) s_exx[3*i+j] + int rank; + MPI_Comm_rank(MPI_COMM_WORLD, &rank); + + SQ_OBJ *pSQ = pSPARC->pSQ; + int *nloc = pSQ->nloc; + int Nx_loc = pSQ->Nx_loc; + int Ny_loc = pSQ->Ny_loc; + int Nd_loc = pSQ->Nd_loc; + int NxNy_loc = Nx_loc*Ny_loc; + int center = nloc[0] + nloc[1]*Nx_loc + nloc[2]*NxNy_loc; + + double *rx = (double *) malloc(Nd_loc*sizeof(double)); + double *ry = (double *) malloc(Nd_loc*sizeof(double)); + double *rz = (double *) malloc(Nd_loc*sizeof(double)); + + int count = 0; + for (int k = -nloc[2]; k <= nloc[2]; k++) { + double z = k*pSPARC->delta_z; + for (int j = -nloc[1]; j <= nloc[1]; j++) { + double y = j*pSPARC->delta_y; + for (int i = -nloc[0]; i <= nloc[0]; i++) { + double x = i*pSPARC->delta_x; + rx[count] = x; + ry[count] = y; + rz[count] = z; + count ++; + } + } + } + + // s_exx(x,x) + if (strcmpi(pSPARC->XC,"HSE") == 0) { + for (int i = 0; i < Nd_loc; i++) { + s_exx(0,0) += 2*Dn[i]*gradx_Dn[i]*rx[i]*pSQ->erfcR[i+center*Nd_loc]*pSQ->basis[center+i*Nd_loc]; + } + } else { + for (int i = 0; i < Nd_loc; i++) { + s_exx(0,0) += 2*Dn[i]*gradx_Dn[i]*rx[i]*pSQ->basis[center+i*Nd_loc]; + } + } + // s_exx(x,y) + if (strcmpi(pSPARC->XC,"HSE") == 0) { + for (int i = 0; i < Nd_loc; i++) { + s_exx(0,1) += 2*Dn[i]*gradx_Dn[i]*ry[i]*pSQ->erfcR[i+center*Nd_loc]*pSQ->basis[center+i*Nd_loc]; + } + } else { + for (int i = 0; i < Nd_loc; i++) { + s_exx(0,1) += 2*Dn[i]*gradx_Dn[i]*ry[i]*pSQ->basis[center+i*Nd_loc]; + } + } + // s_exx(x,z) + if (strcmpi(pSPARC->XC,"HSE") == 0) { + for (int i = 0; i < Nd_loc; i++) { + s_exx(0,2) += 2*Dn[i]*gradx_Dn[i]*rz[i]*pSQ->erfcR[i+center*Nd_loc]*pSQ->basis[center+i*Nd_loc]; + } + } else { + for (int i = 0; i < Nd_loc; i++) { + s_exx(0,2) += 2*Dn[i]*gradx_Dn[i]*rz[i]*pSQ->basis[center+i*Nd_loc]; + } + } + // s_exx(y,x) + if (strcmpi(pSPARC->XC,"HSE") == 0) { + for (int i = 0; i < Nd_loc; i++) { + s_exx(1,0) += 2*Dn[i]*grady_Dn[i]*rx[i]*pSQ->erfcR[i+center*Nd_loc]*pSQ->basis[center+i*Nd_loc]; + } + } else { + for (int i = 0; i < Nd_loc; i++) { + s_exx(1,0) += 2*Dn[i]*grady_Dn[i]*rx[i]*pSQ->basis[center+i*Nd_loc]; + } + } + // s_exx(y,y) + if (strcmpi(pSPARC->XC,"HSE") == 0) { + for (int i = 0; i < Nd_loc; i++) { + s_exx(1,1) += 2*Dn[i]*grady_Dn[i]*ry[i]*pSQ->erfcR[i+center*Nd_loc]*pSQ->basis[center+i*Nd_loc]; + } + } else { + for (int i = 0; i < Nd_loc; i++) { + s_exx(1,1) += 2*Dn[i]*grady_Dn[i]*ry[i]*pSQ->basis[center+i*Nd_loc]; + } + } + // s_exx(y,z) + if (strcmpi(pSPARC->XC,"HSE") == 0) { + for (int i = 0; i < Nd_loc; i++) { + s_exx(1,2) += 2*Dn[i]*grady_Dn[i]*rz[i]*pSQ->erfcR[i+center*Nd_loc]*pSQ->basis[center+i*Nd_loc]; + } + } else { + for (int i = 0; i < Nd_loc; i++) { + s_exx(1,2) += 2*Dn[i]*grady_Dn[i]*rz[i]*pSQ->basis[center+i*Nd_loc]; + } + } + // s_exx(z,x) + if (strcmpi(pSPARC->XC,"HSE") == 0) { + for (int i = 0; i < Nd_loc; i++) { + s_exx(2,0) += 2*Dn[i]*gradz_Dn[i]*rx[i]*pSQ->erfcR[i+center*Nd_loc]*pSQ->basis[center+i*Nd_loc]; + } + } else { + for (int i = 0; i < Nd_loc; i++) { + s_exx(2,0) += 2*Dn[i]*gradz_Dn[i]*rx[i]*pSQ->basis[center+i*Nd_loc]; + } + } + // s_exx(z,y) + if (strcmpi(pSPARC->XC,"HSE") == 0) { + for (int i = 0; i < Nd_loc; i++) { + s_exx(2,1) += 2*Dn[i]*gradz_Dn[i]*ry[i]*pSQ->erfcR[i+center*Nd_loc]*pSQ->basis[center+i*Nd_loc]; + } + } else { + for (int i = 0; i < Nd_loc; i++) { + s_exx(2,1) += 2*Dn[i]*gradz_Dn[i]*ry[i]*pSQ->basis[center+i*Nd_loc]; + } + } + // s_exx(z,z) + if (strcmpi(pSPARC->XC,"HSE") == 0) { + for (int i = 0; i < Nd_loc; i++) { + s_exx(2,2) += 2*Dn[i]*gradz_Dn[i]*rz[i]*pSQ->erfcR[i+center*Nd_loc]*pSQ->basis[center+i*Nd_loc]; + } + } else { + for (int i = 0; i < Nd_loc; i++) { + s_exx(2,2) += 2*Dn[i]*gradz_Dn[i]*rz[i]*pSQ->basis[center+i*Nd_loc]; + } + } + +#undef s_exx +} + + +/** + * @brief Compute exact exchange stress by solving poisson's equations in SQ for each node + */ +void evaluate_exact_exchange_stress_node_SQ(SPARC_OBJ *pSPARC, double *Dn, + double *gradx_Dn, double *grady_Dn, double *gradz_Dn, double *s_exx) +{ +#define s_exx(i,j) s_exx[3*i+j] + int rank; + MPI_Comm_rank(MPI_COMM_WORLD, &rank); + + SQ_OBJ *pSQ = pSPARC->pSQ; + int *nloc = pSQ->nloc; + int Nx_loc = pSQ->Nx_loc; + int Ny_loc = pSQ->Ny_loc; + int Nz_loc = pSQ->Nz_loc; + int Nd_loc = pSQ->Nd_loc; + int NxNy_loc = Nx_loc*Ny_loc; + int center = nloc[0] + nloc[1]*Nx_loc + nloc[2]*NxNy_loc; + + double *rx = (double *) malloc(Nd_loc*sizeof(double)); + double *ry = (double *) malloc(Nd_loc*sizeof(double)); + double *rz = (double *) malloc(Nd_loc*sizeof(double)); + + int count = 0; + for (int k = -nloc[2]; k <= nloc[2]; k++) { + double z = k*pSPARC->delta_z; + for (int j = -nloc[1]; j <= nloc[1]; j++) { + double y = j*pSPARC->delta_y; + for (int i = -nloc[0]; i <= nloc[0]; i++) { + double x = i*pSPARC->delta_x; + rx[count] = x; + ry[count] = y; + rz[count] = z; + count ++; + } + } + } + + int DMVertices[6] = {0, Nx_loc-1, 0, Ny_loc-1, 0, Nz_loc-1}; + double *rhs = (double *)malloc( Nd_loc * sizeof(double) ); + double *d_cor = (double *)malloc( Nd_loc * sizeof(double) ); + double *sol = (double *)malloc( Nd_loc * sizeof(double) ); + + // s_exx(x,x) + for (int i = 0; i < Nd_loc; i++) rhs[i] = 2*Dn[i]*gradx_Dn[i]*rx[i]; + poisson_RHS_hybrid(pSPARC, rhs, Nd_loc); + apply_multipole_expansion(pSPARC, pSQ->MpExp_exx, Nx_loc, Ny_loc, Nz_loc, Nx_loc, Ny_loc, Nz_loc, DMVertices, rhs, d_cor, MPI_COMM_SELF); + for (int i = 0; i < Nd_loc; i++) rhs[i] -= d_cor[i]; + LAP_KRON(pSQ->kron_lap->Nx, pSQ->kron_lap->Ny, pSQ->kron_lap->Nz, pSQ->kron_lap->Vx, pSQ->kron_lap->Vy, pSQ->kron_lap->Vz, + rhs, pSQ->kron_lap->inv_eig, sol); + s_exx(0,0) += sol[center]; + + // s_exx(x,y) + for (int i = 0; i < Nd_loc; i++) rhs[i] = 2*Dn[i]*gradx_Dn[i]*ry[i]; + poisson_RHS_hybrid(pSPARC, rhs, Nd_loc); + apply_multipole_expansion(pSPARC, pSQ->MpExp_exx, Nx_loc, Ny_loc, Nz_loc, Nx_loc, Ny_loc, Nz_loc, DMVertices, rhs, d_cor, MPI_COMM_SELF); + for (int i = 0; i < Nd_loc; i++) rhs[i] -= d_cor[i]; + LAP_KRON(pSQ->kron_lap->Nx, pSQ->kron_lap->Ny, pSQ->kron_lap->Nz, pSQ->kron_lap->Vx, pSQ->kron_lap->Vy, pSQ->kron_lap->Vz, + rhs, pSQ->kron_lap->inv_eig, sol); + s_exx(0,1) += sol[center]; + + // s_exx(x,z) + for (int i = 0; i < Nd_loc; i++) rhs[i] = 2*Dn[i]*gradx_Dn[i]*rz[i]; + poisson_RHS_hybrid(pSPARC, rhs, Nd_loc); + apply_multipole_expansion(pSPARC, pSQ->MpExp_exx, Nx_loc, Ny_loc, Nz_loc, Nx_loc, Ny_loc, Nz_loc, DMVertices, rhs, d_cor, MPI_COMM_SELF); + for (int i = 0; i < Nd_loc; i++) rhs[i] -= d_cor[i]; + LAP_KRON(pSQ->kron_lap->Nx, pSQ->kron_lap->Ny, pSQ->kron_lap->Nz, pSQ->kron_lap->Vx, pSQ->kron_lap->Vy, pSQ->kron_lap->Vz, + rhs, pSQ->kron_lap->inv_eig, sol); + s_exx(0,2) += sol[center]; + + // s_exx(y,x) + for (int i = 0; i < Nd_loc; i++) rhs[i] = 2*Dn[i]*grady_Dn[i]*rx[i]; + poisson_RHS_hybrid(pSPARC, rhs, Nd_loc); + apply_multipole_expansion(pSPARC, pSQ->MpExp_exx, Nx_loc, Ny_loc, Nz_loc, Nx_loc, Ny_loc, Nz_loc, DMVertices, rhs, d_cor, MPI_COMM_SELF); + for (int i = 0; i < Nd_loc; i++) rhs[i] -= d_cor[i]; + LAP_KRON(pSQ->kron_lap->Nx, pSQ->kron_lap->Ny, pSQ->kron_lap->Nz, pSQ->kron_lap->Vx, pSQ->kron_lap->Vy, pSQ->kron_lap->Vz, + rhs, pSQ->kron_lap->inv_eig, sol); + s_exx(1,0) += sol[center]; + + // s_exx(y,y) + for (int i = 0; i < Nd_loc; i++) rhs[i] = 2*Dn[i]*grady_Dn[i]*ry[i]; + poisson_RHS_hybrid(pSPARC, rhs, Nd_loc); + apply_multipole_expansion(pSPARC, pSQ->MpExp_exx, Nx_loc, Ny_loc, Nz_loc, Nx_loc, Ny_loc, Nz_loc, DMVertices, rhs, d_cor, MPI_COMM_SELF); + for (int i = 0; i < Nd_loc; i++) rhs[i] -= d_cor[i]; + LAP_KRON(pSQ->kron_lap->Nx, pSQ->kron_lap->Ny, pSQ->kron_lap->Nz, pSQ->kron_lap->Vx, pSQ->kron_lap->Vy, pSQ->kron_lap->Vz, + rhs, pSQ->kron_lap->inv_eig, sol); + s_exx(1,1) += sol[center]; + + // s_exx(y,z) + for (int i = 0; i < Nd_loc; i++) rhs[i] = 2*Dn[i]*grady_Dn[i]*rz[i]; + poisson_RHS_hybrid(pSPARC, rhs, Nd_loc); + apply_multipole_expansion(pSPARC, pSQ->MpExp_exx, Nx_loc, Ny_loc, Nz_loc, Nx_loc, Ny_loc, Nz_loc, DMVertices, rhs, d_cor, MPI_COMM_SELF); + for (int i = 0; i < Nd_loc; i++) rhs[i] -= d_cor[i]; + LAP_KRON(pSQ->kron_lap->Nx, pSQ->kron_lap->Ny, pSQ->kron_lap->Nz, pSQ->kron_lap->Vx, pSQ->kron_lap->Vy, pSQ->kron_lap->Vz, + rhs, pSQ->kron_lap->inv_eig, sol); + s_exx(1,2) += sol[center]; + + // s_exx(z,x) + for (int i = 0; i < Nd_loc; i++) rhs[i] = 2*Dn[i]*gradz_Dn[i]*rx[i]; + poisson_RHS_hybrid(pSPARC, rhs, Nd_loc); + apply_multipole_expansion(pSPARC, pSQ->MpExp_exx, Nx_loc, Ny_loc, Nz_loc, Nx_loc, Ny_loc, Nz_loc, DMVertices, rhs, d_cor, MPI_COMM_SELF); + for (int i = 0; i < Nd_loc; i++) rhs[i] -= d_cor[i]; + LAP_KRON(pSQ->kron_lap->Nx, pSQ->kron_lap->Ny, pSQ->kron_lap->Nz, pSQ->kron_lap->Vx, pSQ->kron_lap->Vy, pSQ->kron_lap->Vz, + rhs, pSQ->kron_lap->inv_eig, sol); + s_exx(2,0) += sol[center]; + + // s_exx(z,y) + for (int i = 0; i < Nd_loc; i++) rhs[i] = 2*Dn[i]*gradz_Dn[i]*ry[i]; + poisson_RHS_hybrid(pSPARC, rhs, Nd_loc); + apply_multipole_expansion(pSPARC, pSQ->MpExp_exx, Nx_loc, Ny_loc, Nz_loc, Nx_loc, Ny_loc, Nz_loc, DMVertices, rhs, d_cor, MPI_COMM_SELF); + for (int i = 0; i < Nd_loc; i++) rhs[i] -= d_cor[i]; + LAP_KRON(pSQ->kron_lap->Nx, pSQ->kron_lap->Ny, pSQ->kron_lap->Nz, pSQ->kron_lap->Vx, pSQ->kron_lap->Vy, pSQ->kron_lap->Vz, + rhs, pSQ->kron_lap->inv_eig, sol); + s_exx(2,1) += sol[center]; + + // s_exx(z,z) + for (int i = 0; i < Nd_loc; i++) rhs[i] = 2*Dn[i]*gradz_Dn[i]*rz[i]; + poisson_RHS_hybrid(pSPARC, rhs, Nd_loc); + apply_multipole_expansion(pSPARC, pSQ->MpExp_exx, Nx_loc, Ny_loc, Nz_loc, Nx_loc, Ny_loc, Nz_loc, DMVertices, rhs, d_cor, MPI_COMM_SELF); + for (int i = 0; i < Nd_loc; i++) rhs[i] -= d_cor[i]; + LAP_KRON(pSQ->kron_lap->Nx, pSQ->kron_lap->Ny, pSQ->kron_lap->Nz, pSQ->kron_lap->Vx, pSQ->kron_lap->Vy, pSQ->kron_lap->Vz, + rhs, pSQ->kron_lap->inv_eig, sol); + s_exx(2,2) += sol[center]; + + free(rx); free(ry); free(rz); + free(rhs); free(d_cor); free(sol); +#undef s_exx +} + + +/** + * @brief Compute exact exchange stress in SQ + */ +void Calculate_exact_exchange_stress_SQ(SPARC_OBJ *pSPARC) { + // exact exchange stress are calculated in SQ force calculation. + int rank; + MPI_Comm_rank(MPI_COMM_WORLD, &rank); +#ifdef DEBUG + if (!rank){ + printf("\nExact exchange contribution to stress"); + PrintStress(pSPARC, pSPARC->stress_exx, NULL); + } +#endif + return; +} + + +/** + * @brief Compute exact exchange pressure in SQ + */ +void exact_exchange_pressure_SQ(SPARC_OBJ *pSPARC) +{ + if (strcmpi(pSPARC->XC,"HSE")) { // PBE0 + pSPARC->pres_exx = 0; + return; + } + + SQ_OBJ *pSQ = pSPARC->pSQ; + if (pSQ->dmcomm_SQ == MPI_COMM_NULL) return; + + int DMnd = pSQ->DMnd_SQ; + int *nloc = pSQ->nloc; + int Nd_loc = pSQ->Nd_loc; + double mu2 = pSPARC->hyb_range_fock * pSPARC->hyb_range_fock; + + double *r2 = (double *) malloc(sizeof(double) * Nd_loc); + int count = 0; + for (int k = -nloc[2]; k <= nloc[2]; k++) { + double rz = k*pSPARC->delta_z; + for (int j = -nloc[1]; j <= nloc[1]; j++) { + double ry = j*pSPARC->delta_y; + for (int i = -nloc[0]; i <= nloc[0]; i++) { + double rx = i*pSPARC->delta_x; + CalculateDistance(pSPARC, rx, ry, rz, 0, 0, 0, r2+count); + r2[count] *= r2[count]; + count ++; + } + } + } + + double pres_exx = 0; + for (int nd = 0; nd < DMnd; nd++) { + for (int i = 0; i < Nd_loc; i++) { + pres_exx += pSQ->Dn[nd][i]*pSQ->Dn[nd][i]*exp(-mu2*r2[i]); + } + } + MPI_Allreduce(MPI_IN_PLACE, &pres_exx, 1, MPI_DOUBLE, MPI_SUM, pSQ->dmcomm_SQ); + pres_exx *= (pSPARC->exx_frac*pSPARC->dV*pSPARC->dV*2*pSPARC->hyb_range_fock/sqrt(M_PI)); + pSPARC->pres_exx = pres_exx; + free(r2); +} + + +/** + * @brief Compute exact exchange pressure in SQ + */ +void Calculate_exact_exchange_pressure_SQ(SPARC_OBJ *pSPARC) { + // exact exchange pressure are calculated in SQ force calculation. + int rank; + MPI_Comm_rank(MPI_COMM_WORLD, &rank); +#ifdef DEBUG + if (!rank){ + printf("Uncounted Pressure contribution from exact exchange: %.15f Ha\n",pSPARC->pres_exx); + } +#endif + return; +} + + +/** + * @brief Free SCF variables for SQ-hybrid + */ +void free_exx_SQ_highT(SPARC_OBJ *pSPARC) +{ + SQ_OBJ *pSQ = pSPARC->pSQ; + if (pSQ->dmcomm_SQ == MPI_COMM_NULL) return; + + free_kron_Lap(pSQ->kron_lap); + free(pSQ->kron_lap); + free_multipole_expansion(pSQ->MpExp_exx, MPI_COMM_SELF); + free(pSQ->MpExp_exx); + if (pSPARC->ExxAcc == 1) { + free(pSQ->basis); + int nExxPot = (pSPARC->SQ_highT_hybrid_gauss_mem == 1) ? pSQ->DMnd_SQ : 1; + for (int i = 0; i < nExxPot; i++) { + free(pSQ->exxPot[i]); + } + free(pSQ->exxPot); + } + if (strcmpi(pSPARC->XC,"HSE") == 0) { + free(pSQ->erfcR); + } +} diff --git a/src/highT/sqHighTInitialization.c b/src/highT/sqHighTInitialization.c new file mode 100644 index 00000000..a1f0594a --- /dev/null +++ b/src/highT/sqHighTInitialization.c @@ -0,0 +1,265 @@ +/*** + * @file sqInitialization.c + * @brief This file contains the functions for SQ method. + * + * @authors Xin Jing + * Phanish Suryanarayana + * + * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech. + */ + +#include +#include +#include +#include +#include +#include +#include + +/** BLAS and LAPACK routines */ +#ifdef USE_MKL + #define MKL_Complex16 double _Complex + #include +#else + #include + #include +#endif + +#include "sqHighTInitialization.h" +#include "parallelization.h" +#include "electrostatics.h" +#include "sqHighTExactExchange.h" +#include "sqFinalization.h" +#include "kroneckerLaplacian.h" +#include "tools.h" + +#define max(a,b) ((a)>(b)?(a):(b)) +#define min(a,b) ((a)<(b)?(a):(b)) + +/** + * @brief Initialize SQ variables and create necessary communicators + */ +void init_SQ_HighT(SPARC_OBJ *pSPARC) { + SQ_OBJ *pSQ = pSPARC->pSQ; + if (pSQ->dmcomm_SQ == MPI_COMM_NULL) return; + int rank, FDn; + MPI_Comm_rank(pSQ->dmcomm_SQ, &rank); + + // start to get variables + pSQ->nloc[0] = ceil(pSPARC->SQ_rcut / pSPARC->delta_x); + pSQ->nloc[1] = ceil(pSPARC->SQ_rcut / pSPARC->delta_y); + pSQ->nloc[2] = ceil(pSPARC->SQ_rcut / pSPARC->delta_z); + FDn = pSPARC->order / 2; + if (pSQ->nloc[0] < FDn || pSQ->nloc[1] < FDn || pSQ->nloc[2] < FDn) { + if(!rank) + printf(RED "ERROR: Rcut/delta is smaller than FD_ORDER/2.\n" + "Please use finer mesh or larger Rcut!\n" RESET); + exit(EXIT_FAILURE); + } + + // Number of FD nodes in local Rcut domain and PR domain + pSQ->Nx_loc = 1+2*pSQ->nloc[0]; + pSQ->Ny_loc = 1+2*pSQ->nloc[1]; + pSQ->Nz_loc = 1+2*pSQ->nloc[2]; + pSQ->Nd_loc = pSQ->Nx_loc * pSQ->Ny_loc * pSQ->Nz_loc; + + pSQ->DMnx_PR = pSQ->DMnx_SQ + 2*pSQ->nloc[0]; + pSQ->DMny_PR = pSQ->DMny_SQ + 2*pSQ->nloc[1]; + pSQ->DMnz_PR = pSQ->DMnz_SQ + 2*pSQ->nloc[2]; + pSQ->DMnd_PR = pSQ->DMnx_PR * pSQ->DMny_PR * pSQ->DMnz_PR; + + // Number of FD nods in local extend domain + pSQ->Nx_ex = pSQ->Nx_loc + pSPARC->order; + pSQ->Ny_ex = pSQ->Ny_loc + pSPARC->order; + pSQ->Nz_ex = pSQ->Nz_loc + pSPARC->order; + pSQ->Nd_ex = pSQ->Nx_ex * pSQ->Ny_ex * pSQ->Nz_ex; + + // allocate variables + pSQ->Veff_PR = (double *) calloc(sizeof(double), pSQ->DMnd_PR); + pSQ->Veff_loc_SQ = (double *) calloc(sizeof(double), pSQ->DMnd_SQ*pSPARC->Nspden); + pSQ->x_ex = (double *) malloc(sizeof(double)*pSQ->Nd_ex); + memset(pSQ->x_ex, 0, sizeof(double)*pSQ->Nd_ex); + + // initialize for d2dext communication + int gridsizes[3] = {pSPARC->Nx, pSPARC->Ny, pSPARC->Nz}; + int dims[3] = {pSPARC->npNdx_SQ, pSPARC->npNdy_SQ, pSPARC->npNdz_SQ}; + pSQ->d2dext_dmcomm_sq = (D2Dext_OBJ *) malloc(sizeof(D2Dext_OBJ)); + pSQ->d2dext_dmcomm_sq_ext = (D2Dext_OBJ *) malloc(sizeof(D2Dext_OBJ)); + Set_D2Dext_Target(pSQ->d2dext_dmcomm_sq, pSQ->d2dext_dmcomm_sq_ext, + pSQ->DMnx_SQ, pSQ->DMny_SQ, pSQ->DMnz_SQ, pSQ->nloc[0], pSQ->nloc[1], pSQ->nloc[2], + gridsizes, dims, pSQ->dmcomm_SQ, &pSQ->dmcomm_d2dext_sq); + + pSQ->mineig = (double *) calloc(sizeof(double), pSQ->DMnd_SQ); + pSQ->maxeig = (double *) calloc(sizeof(double), pSQ->DMnd_SQ); + pSQ->lambda_max = (double *) calloc(sizeof(double), pSQ->DMnd_SQ); + + pSQ->gnd = (double **) calloc(sizeof(double *), pSQ->DMnd_SQ); + pSQ->gwt = (double **) calloc(sizeof(double *), pSQ->DMnd_SQ); + for (int i = 0; i < pSQ->DMnd_SQ; i++) { + pSQ->gnd[i] = (double *) calloc(sizeof(double), pSPARC->SQ_npl_g); + pSQ->gwt[i] = (double *) calloc(sizeof(double), pSPARC->SQ_npl_g); + } + + pSQ->lanczos_vec_all = (double **) calloc(sizeof(double *), (size_t)pSQ->DMnd_SQ); + assert(pSQ->lanczos_vec_all != NULL); + for (int i = 0; i < pSQ->DMnd_SQ; i++) { + pSQ->lanczos_vec_all[i] = (double *) calloc(sizeof(double), (size_t)pSQ->Nd_loc * (size_t)pSPARC->SQ_npl_g); + assert(pSQ->lanczos_vec_all[i] != NULL); + } + + pSQ->w_all = (double **) calloc(sizeof(double *), pSQ->DMnd_SQ); + assert(pSQ->w_all != NULL); + for (int i = 0; i < pSQ->DMnd_SQ; i++) { + pSQ->w_all[i] = (double *) calloc(sizeof(double), pSPARC->SQ_npl_g * pSPARC->SQ_npl_g); + assert(pSQ->w_all[i] != NULL); + } + + pSQ->DMVertices_PR[0] = pSQ->DMVertices_SQ[0] - pSQ->nloc[0]; + pSQ->DMVertices_PR[1] = pSQ->DMVertices_SQ[1] + pSQ->nloc[0]; + pSQ->DMVertices_PR[2] = pSQ->DMVertices_SQ[2] - pSQ->nloc[1]; + pSQ->DMVertices_PR[3] = pSQ->DMVertices_SQ[3] + pSQ->nloc[1]; + pSQ->DMVertices_PR[4] = pSQ->DMVertices_SQ[4] - pSQ->nloc[2]; + pSQ->DMVertices_PR[5] = pSQ->DMVertices_SQ[5] + pSQ->nloc[2]; + +#ifdef DEBUG + if (!rank) + printf("rank %d, DMVertices_PR [%d, %d, %d, %d, %d, %d], nloc [%d, %d, %d]\n", rank, + pSQ->DMVertices_PR[0], pSQ->DMVertices_PR[1], pSQ->DMVertices_PR[2], + pSQ->DMVertices_PR[3], pSQ->DMVertices_PR[4], pSQ->DMVertices_PR[5], + pSQ->nloc[0], pSQ->nloc[1], pSQ->nloc[2]); +#endif + pSQ->forceFlag = 0; + + if (pSPARC->usefock) { + pSQ->Dn = (double **) malloc(pSQ->DMnd_SQ*sizeof(double *)); + assert(pSQ->Dn != NULL); + for (int i = 0; i < pSQ->DMnd_SQ; i++) { + pSQ->Dn[i] = (double *) malloc(pSQ->Nd_loc*sizeof(double)); + assert(pSQ->Dn[i] != NULL); + } + pSQ->Dn_exx = (double **) malloc(pSQ->DMnd_PR*sizeof(double *)); + assert(pSQ->Dn_exx != NULL); + for (int i = 0; i < pSQ->DMnd_PR; i++) { + pSQ->Dn_exx[i] = (double *) malloc(pSQ->Nd_loc*sizeof(double)); + assert(pSQ->Dn_exx[i] != NULL); + } + init_exx_SQ_highT(pSPARC); + } +} + + + +void init_exx_SQ_highT(SPARC_OBJ *pSPARC) +{ + SQ_OBJ *pSQ = pSPARC->pSQ; + if (pSQ->dmcomm_SQ == MPI_COMM_NULL) return; + int rank; + MPI_Comm_rank(pSQ->dmcomm_SQ, &rank); + + int Nx = pSQ->Nx_loc; + int Ny = pSQ->Ny_loc; + int Nz = pSQ->Nz_loc; + + pSQ->kron_lap = (KRON_LAP *) malloc(sizeof(KRON_LAP)); + init_kron_Lap(pSPARC, Nx, Ny, Nz, 1, 1, 1, 0 ,0, 0, 1, pSQ->kron_lap); + + int DMVertices[6] = {0, Nx-1, 0, Ny-1, 0, Nz-1}; + pSQ->MpExp_exx = (MPEXP_OBJ *) malloc(sizeof(MPEXP_OBJ)); + init_multipole_expansion(pSPARC, pSQ->MpExp_exx, Nx, Ny, Nz, Nx, Ny, Nz, DMVertices, MPI_COMM_SELF); + + if (pSPARC->ExxAcc == 1) { + pSQ->basis = (double *) malloc(pSQ->Nd_loc*pSQ->Nd_loc*sizeof(double)); + assert(pSQ->basis != NULL); + double t1 = MPI_Wtime(); + calculate_basis(pSPARC); + double t2 = MPI_Wtime(); + #ifdef DEBUG + if (!rank) printf("SQ-hybrid calculating basis takes %.3f ms\n", (t2-t1)*1e3); + #endif + + int nExxPot = (pSPARC->SQ_highT_hybrid_gauss_mem == 1) ? pSQ->DMnd_SQ : 1; + pSQ->exxPot = (double **) malloc(sizeof(double *)*nExxPot); + assert(pSQ->exxPot != NULL); + for (int i = 0; i < nExxPot; i++) { + pSQ->exxPot[i] = (double *) malloc(sizeof(double)*pSQ->Nd_loc*pSQ->Nd_loc); + assert(pSQ->exxPot[i] != NULL); + } + } + + if (strcmpi(pSPARC->XC,"HSE") == 0) { + pSQ->erfcR = (double *) malloc(pSQ->Nd_loc*pSQ->Nd_loc*sizeof(double)); + assert(pSQ->erfcR != NULL); + double t1 = MPI_Wtime(); + calculate_erfcR(pSPARC); + double t2 = MPI_Wtime(); + #ifdef DEBUG + if (!rank) printf("SQ-hybrid calculating erfcR takes %.3f ms\n", (t2-t1)*1e3); + #endif + } +} + + +double memory_estimation_SQ_highT(const SPARC_OBJ *pSPARC) +{ + int rank, nproc; + MPI_Comm_rank(MPI_COMM_WORLD, &rank); + MPI_Comm_size(MPI_COMM_WORLD, &nproc); + + SQ_OBJ *pSQ = pSPARC->pSQ; + // TODO: add accurate memory estimation + double mem_PR = (double) sizeof(double) * pSQ->DMnd_PR * nproc; + double mem_phi = (double) sizeof(double) * pSPARC->Nd_d * (6+pSPARC->SQ_npl_g*2+1) * nproc; + double mem_chi = (double) sizeof(double) * pSPARC->Nd_d * pSQ->Nd_loc * 0.3 * nproc; + + double mem_Rcut = 0; + mem_Rcut += (double) sizeof(double) * pSPARC->Nd_d * pSQ->Nd_loc * pSPARC->SQ_npl_g * nproc; + mem_phi += (double) sizeof(double) * pSPARC->Nd_d * pSPARC->SQ_npl_g * pSPARC->SQ_npl_g * nproc; + + double mem_exx = 0; + if (pSPARC->usefock) { + mem_exx += (double) sizeof(double) * pSPARC->Nd * pSQ->Nd_loc; // Dn + mem_exx += (double) sizeof(double) * pSQ->DMnd_PR * nproc * pSQ->Nd_loc; // Dn_exx + if (pSPARC->ExxAcc) { + mem_exx += (double) sizeof(double) * pSQ->Nd_loc * pSQ->Nd_loc * nproc; // basis + if (pSPARC->SQ_highT_hybrid_gauss_mem) + mem_exx += (double) sizeof(double) * pSPARC->Nd * pSQ->Nd_loc * pSQ->Nd_loc; // exxPot + else + mem_exx += (double) sizeof(double) * nproc * pSQ->Nd_loc * pSQ->Nd_loc; // exxPot + if (strcmpi(pSPARC->XC,"HSE") == 0) { + mem_exx += (double) sizeof(double) * nproc * pSQ->Nd_loc * pSQ->Nd_loc; // erfcR + } + } + } + + double memory_usage = 0.0; + memory_usage = mem_PR + mem_Rcut + mem_phi + mem_chi + mem_exx; + + if (!rank) { + printf("WARNING: If test failed due to memory limit, please switch to low-T SQ by setting HIGHT_FLAG: 0\n"); + } + +#ifdef DEBUG + if (rank == 0) { + char mem_str[32]; + printf("----------------------\n"); + printf("Estimated memory usage\n"); + formatBytes(memory_usage, 32, mem_str); + printf("Total: %s\n", mem_str); + formatBytes(mem_PR, 32, mem_str); + printf("Vectors in P.R. domain : %s\n", mem_str); + formatBytes(mem_Rcut, 32, mem_str); + printf("Vectors in Rcut domain : %s\n", mem_str); + formatBytes(mem_phi, 32, mem_str); + printf("Vectors in phi domain : %s\n", mem_str); + formatBytes(mem_chi, 32, mem_str); + printf("All saved nonlocal projectors: %s\n", mem_str); + formatBytes(mem_exx, 32, mem_str); + printf("Hybrid vectors: %s\n", mem_str); + printf("----------------------------------------------\n"); + formatBytes(memory_usage/nproc,32,mem_str); + printf("Estimated memory usage per processor: %s\n",mem_str); + } +#endif + + return memory_usage; +} \ No newline at end of file diff --git a/src/highT/sqProperties.c b/src/highT/sqProperties.c deleted file mode 100644 index 3c2c9098..00000000 --- a/src/highT/sqProperties.c +++ /dev/null @@ -1,369 +0,0 @@ -/*** - * @file sqProperties.c - * @brief This file contains the functions for force calculation using SQ method. - * - * @authors Xin Jing - * Phanish Suryanarayana - * - * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech. - */ - -#include -#include -#include -#include -#include -#include -/** BLAS and LAPACK routines */ -#ifdef USE_MKL - #include -#else - #include - #include -#endif - -#include "sqProperties.h" -#include "isddft.h" -#include "sqDensity.h" -#include "sq.h" -#include "sqtool.h" -#include "sqNlocVecRoutines.h" -#include "occupation.h" -#include "stress.h" -#include "gradVecRoutines.h" -#include "tools.h" - - -#define max(a,b) ((a)>(b)?(a):(b)) -#define min(a,b) ((a)<(b)?(a):(b)) -#define SIGN(a, b) ((b) >= 0.0 ? fabs(a) : -fabs(a)) - -#define TEMP_TOL (1e-14) - - -/** - * @brief Calculate nonlocal forces using SQ method - */ -void Calculate_nonlocal_forces_SQ(SPARC_OBJ *pSPARC) { -#define s_k(i,j) s_k[3*i+j] -#define s_nl(i,j) s_nl[3*i+j] - SQ_OBJ *pSQ = pSPARC->pSQ; - if (pSQ->dmcomm_SQ == MPI_COMM_NULL) return; - - int rank, size, i, count; - int DMnd, FDn, *nloc; - double *t0 = NULL, lambda_min, lambda_max; - - MPI_Comm_rank(pSQ->dmcomm_SQ, &rank); - MPI_Comm_size(pSQ->dmcomm_SQ, &size); - nloc = pSQ->nloc; - int DMnx_loc = 1+2*nloc[0]; - int DMny_loc = 1+2*nloc[1]; - int DMnxny_loc = DMnx_loc * DMny_loc; - -#ifdef DEBUG - if(!rank) printf("Start computing non-local component of the forces... "); - double time1, time2; - time1 = MPI_Wtime(); -#endif - - DMnd = pSQ->DMnd_SQ; - FDn = pSPARC->order / 2; - - double energy_nl; - double s_k[9], s_nl[9]; - - if(pSPARC->Calc_stress == 1) { - energy_nl = 0.0; - for(i = 0; i < 9; i++) { - s_k[i] = 0.0; - s_nl[i] = 0.0; - } - } else if(pSPARC->Calc_pres == 1){ - pSPARC->pres_nl = 0.0; - energy_nl = 0.0; - } - - double *force_nloc; - // force_nloc is in order nonlocal_force_x, nonlocal_force_y, nonlocal_force_z - force_nloc = (double *)calloc(3 * pSPARC->n_atom, sizeof(double)); - - int Nx_loc = pSQ->Nx_loc; - int Ny_loc = pSQ->Ny_loc; - int Nz_loc = pSQ->Nz_loc; - int Nd_loc = pSQ->Nd_loc; - int NxNy_loc = Nx_loc * Ny_loc; - - int Nx_ex = pSQ->Nx_ex; - int Ny_ex = pSQ->Ny_ex; - int NxNy_ex = Nx_ex * Ny_ex; - - double *gradx_DM = (double *) calloc(sizeof(double), Nd_loc); - double *grady_DM = (double *) calloc(sizeof(double), Nd_loc); - double *gradz_DM = (double *) calloc(sizeof(double), Nd_loc); - double *DMcol_loc = (double *) calloc(sizeof(double), Nd_loc); - - double *DMcol = pSQ->x_ex; - // only need t0 for initial gauss guess when vectors are not saved for Gauss quadrature - if (pSPARC->SQ_gauss_mem == 0) { - t0 = (double *) calloc(sizeof(double), Nd_loc); - } - - // loop over finite difference nodes in the processor domain - for (int nd = 0; nd < DMnd; nd++) { - // Density matrix by Gauss quadrature - if (pSPARC->SQ_gauss_mem == 0) { - memset(t0, 0, sizeof(double) * Nd_loc); - int center = nloc[0] + nloc[1]*DMnx_loc + nloc[2]*DMnxny_loc; - t0[center] = 1; - - LanczosAlgorithm_gauss(pSPARC, t0, &lambda_min, &lambda_max, nd); - Gauss_density_matrix_col(pSPARC, pSQ->Nd_loc, pSPARC->SQ_npl_g, DMcol, pSQ->lanczos_vec, pSQ->w, pSQ->gnd[nd]); - } else { - // Already saved - Gauss_density_matrix_col(pSPARC, pSQ->Nd_loc, pSPARC->SQ_npl_g, DMcol, pSQ->lanczos_vec_all[nd], pSQ->w_all[nd], pSQ->gnd[nd]); - } - - Calc_DX( DMcol, gradx_DM, FDn, 1, Nx_ex, Nx_loc, NxNy_ex, NxNy_loc, - 0, Nx_loc, 0, Ny_loc, 0, Nz_loc, FDn, FDn, FDn, pSPARC->D1_stencil_coeffs_x, 0); - - Calc_DX( DMcol, grady_DM, FDn, Nx_ex, Nx_ex, Nx_loc, NxNy_ex, NxNy_loc, - 0, Nx_loc, 0, Ny_loc, 0, Nz_loc, FDn, FDn, FDn, pSPARC->D1_stencil_coeffs_y, 0); - - Calc_DX( DMcol, gradz_DM, FDn, NxNy_ex, Nx_ex, Nx_loc, NxNy_ex, NxNy_loc, - 0, Nx_loc, 0, Ny_loc, 0, Nz_loc, FDn, FDn, FDn, pSPARC->D1_stencil_coeffs_z, 0); - - if(pSPARC->Calc_pres == 1 || pSPARC->Calc_stress == 1) { - restrict_to_subgrid(DMcol, DMcol_loc, Nx_loc, Nx_ex, NxNy_loc, NxNy_ex, - 0, Nx_loc-1, 0, Ny_loc-1, 0, Nz_loc-1, FDn, FDn, FDn); - } - - if(pSPARC->Calc_stress == 1) { - int center = nloc[0] + nloc[1]*DMnx_loc + nloc[2]*DMnxny_loc; - // int center_ex = (nloc[0]+FDn) + (nloc[1]+FDn)*DMnx_locex + (nloc[2]+FDn)*DMnxny_locex; - // D2 way converge much slower than D1*D1 way for diagonal term - - // x-direction - // s_k(0,0) += 2* D2_1point(DMcol, center_ex, pSPARC->D2_stencil_coeffs_x, FDn, 1) * pSPARC->dV; - s_k(0,0) += 2* D1_1point(gradx_DM, center, pSPARC->D1_stencil_coeffs_x, FDn, 1) * pSPARC->dV; - s_k(0,1) += 2* D1_1point(grady_DM, center, pSPARC->D1_stencil_coeffs_x, FDn, 1) * pSPARC->dV; - s_k(0,2) += 2* D1_1point(gradz_DM, center, pSPARC->D1_stencil_coeffs_x, FDn, 1) * pSPARC->dV; - - // y-direction - s_k(1,0) += 2* D1_1point(gradx_DM, center, pSPARC->D1_stencil_coeffs_y, FDn, DMnx_loc) * pSPARC->dV; - // s_k(1,1) += 2* D2_1point(DMcol, center_ex, pSPARC->D2_stencil_coeffs_y, FDn, DMnx_locex) * pSPARC->dV; - s_k(1,1) += 2* D1_1point(grady_DM, center, pSPARC->D1_stencil_coeffs_y, FDn, DMnx_loc) * pSPARC->dV; - s_k(1,2) += 2* D1_1point(gradz_DM, center, pSPARC->D1_stencil_coeffs_y, FDn, DMnx_loc) * pSPARC->dV; - - // z-direction - s_k(2,0) += 2* D1_1point(gradx_DM, center, pSPARC->D1_stencil_coeffs_z, FDn, DMnxny_loc) * pSPARC->dV; - s_k(2,1) += 2* D1_1point(grady_DM, center, pSPARC->D1_stencil_coeffs_z, FDn, DMnxny_loc) * pSPARC->dV; - // s_k(2,2) += 2* D2_1point(DMcol, center_ex, pSPARC->D2_stencil_coeffs_z, FDn, DMnxny_locex) * pSPARC->dV; - s_k(2,2) += 2* D1_1point(gradz_DM, center, pSPARC->D1_stencil_coeffs_z, FDn, DMnxny_loc) * pSPARC->dV; - } - - if(pSPARC->Calc_stress == 1 || pSPARC->Calc_pres == 1) { - double *temp; - temp = (double *) calloc(sizeof(double), pSPARC->n_atom); - Vnl_vec_mult_J_SQ(pSPARC, pSQ->Nd_loc, nd, pSPARC->Atom_Influence_nloc_SQ[nd], - pSPARC->nlocProj_SQ[nd], DMcol_loc, temp); - for (i = 0; i < pSPARC->n_atom; i++) - energy_nl += temp[i]; - free(temp); - } - - Vnl_vec_mult_J_SQ(pSPARC, pSQ->Nd_loc, nd, pSPARC->Atom_Influence_nloc_SQ[nd], - pSPARC->nlocProj_SQ[nd], gradx_DM, force_nloc); - - if(pSPARC->Calc_stress == 1) { - Vnl_vec_mult_dir_SQ(pSPARC, pSQ->Nd_loc, nd, pSPARC->Atom_Influence_nloc_SQ[nd], - pSPARC->nlocProj_SQ[nd], 1, gradx_DM, &s_nl(0,0)); - Vnl_vec_mult_dir_SQ(pSPARC, pSQ->Nd_loc, nd, pSPARC->Atom_Influence_nloc_SQ[nd], - pSPARC->nlocProj_SQ[nd], 2, gradx_DM, &s_nl(0,1)); - Vnl_vec_mult_dir_SQ(pSPARC, pSQ->Nd_loc, nd, pSPARC->Atom_Influence_nloc_SQ[nd], - pSPARC->nlocProj_SQ[nd], 3, gradx_DM, &s_nl(0,2)); - } else if (pSPARC->Calc_pres == 1) { - Vnl_vec_mult_dir_SQ(pSPARC, pSQ->Nd_loc, nd, pSPARC->Atom_Influence_nloc_SQ[nd], - pSPARC->nlocProj_SQ[nd], 1, gradx_DM, &pSPARC->pres_nl); - } - - Vnl_vec_mult_J_SQ(pSPARC, pSQ->Nd_loc, nd, pSPARC->Atom_Influence_nloc_SQ[nd], - pSPARC->nlocProj_SQ[nd], grady_DM, force_nloc + pSPARC->n_atom); - - if(pSPARC->Calc_stress == 1) { - Vnl_vec_mult_dir_SQ(pSPARC, pSQ->Nd_loc, nd, pSPARC->Atom_Influence_nloc_SQ[nd], - pSPARC->nlocProj_SQ[nd], 1, grady_DM, &s_nl(1,0)); - Vnl_vec_mult_dir_SQ(pSPARC, pSQ->Nd_loc, nd, pSPARC->Atom_Influence_nloc_SQ[nd], - pSPARC->nlocProj_SQ[nd], 2, grady_DM, &s_nl(1,1)); - Vnl_vec_mult_dir_SQ(pSPARC, pSQ->Nd_loc, nd, pSPARC->Atom_Influence_nloc_SQ[nd], - pSPARC->nlocProj_SQ[nd], 3, grady_DM, &s_nl(1,2)); - } else if (pSPARC->Calc_pres == 1) { - Vnl_vec_mult_dir_SQ(pSPARC, pSQ->Nd_loc, nd, pSPARC->Atom_Influence_nloc_SQ[nd], - pSPARC->nlocProj_SQ[nd], 2, grady_DM, &pSPARC->pres_nl); - } - - Vnl_vec_mult_J_SQ(pSPARC, pSQ->Nd_loc, nd, pSPARC->Atom_Influence_nloc_SQ[nd], - pSPARC->nlocProj_SQ[nd], gradz_DM, force_nloc + 2 * pSPARC->n_atom); - - if(pSPARC->Calc_stress == 1) { - Vnl_vec_mult_dir_SQ(pSPARC, pSQ->Nd_loc, nd, pSPARC->Atom_Influence_nloc_SQ[nd], - pSPARC->nlocProj_SQ[nd], 1, gradz_DM, &s_nl(2,0)); - Vnl_vec_mult_dir_SQ(pSPARC, pSQ->Nd_loc, nd, pSPARC->Atom_Influence_nloc_SQ[nd], - pSPARC->nlocProj_SQ[nd], 2, gradz_DM, &s_nl(2,1)); - Vnl_vec_mult_dir_SQ(pSPARC, pSQ->Nd_loc, nd, pSPARC->Atom_Influence_nloc_SQ[nd], - pSPARC->nlocProj_SQ[nd], 3, gradz_DM, &s_nl(2,2)); - } else if (pSPARC->Calc_pres == 1) { - Vnl_vec_mult_dir_SQ(pSPARC, pSQ->Nd_loc, nd, pSPARC->Atom_Influence_nloc_SQ[nd], - pSPARC->nlocProj_SQ[nd], 3, gradz_DM, &pSPARC->pres_nl); - } - } - - for (i = 0; i < 3 * pSPARC->n_atom; i++) { - force_nloc[i] *= (-4 * pSPARC->dV); - } - - if (size > 1) { - MPI_Allreduce(MPI_IN_PLACE, force_nloc, 3 * pSPARC->n_atom, MPI_DOUBLE, MPI_SUM, pSQ->dmcomm_SQ); - } - -#ifdef DEBUG - time2 = MPI_Wtime(); - if(!rank) - printf("Computing non-local component of the forces takes %.3f ms\n", (time2 - time1)*1e3); - - if (!rank) { - printf("force_nloc = \n"); - for (i = 0; i < pSPARC->n_atom; i++) { - printf("%18.14f %18.14f %18.14f\n", force_nloc[i], force_nloc[i+pSPARC->n_atom], force_nloc[i+pSPARC->n_atom*2]); - } - } - if (!rank) { - printf("force_loc = \n"); - for (i = 0; i < pSPARC->n_atom; i++) { - printf("%18.14f %18.14f %18.14f\n", pSPARC->forces[i*3], pSPARC->forces[i*3+1], pSPARC->forces[i*3+2]); - } - } -#endif - - // Add nonlocal forces into correct position. - count = 0; - for (int j = 0; j < 3; j++) { - for (i = 0; i < pSPARC->n_atom; i++) { - pSPARC->forces[j + 3*i] += force_nloc[count++]; - } - } - - double vol; - vol = pSPARC->range_x * pSPARC->range_y * pSPARC->range_z; - - if (pSPARC->Calc_pres + pSPARC->Calc_stress > 0) { - pSPARC->pres_nl *= (-4 * pSPARC->dV); - energy_nl *= (-2 * pSPARC->dV); - pSPARC->pres_nl += energy_nl; - } - - if (pSPARC->Calc_stress == 1) { - if (size > 1) { - MPI_Allreduce(MPI_IN_PLACE, &energy_nl, 1, MPI_DOUBLE, MPI_SUM, pSQ->dmcomm_SQ); - MPI_Allreduce(MPI_IN_PLACE, s_k, 9, MPI_DOUBLE, MPI_SUM, pSQ->dmcomm_SQ); - MPI_Allreduce(MPI_IN_PLACE, s_nl, 9, MPI_DOUBLE, MPI_SUM, pSQ->dmcomm_SQ); - } - for (i = 0; i < 9; i++) { - s_k[i] /= vol; - s_nl[i] *= (-4 * pSPARC->dV); - s_nl[i] /= vol; - } - energy_nl /= vol; - - symmetrize_stress_SQ(pSPARC->stress_k, s_k); - symmetrize_stress_SQ(pSPARC->stress_nl, s_nl); - pSPARC->stress_nl[0] += energy_nl; - pSPARC->stress_nl[3] += energy_nl; - pSPARC->stress_nl[5] += energy_nl; - } else if (pSPARC->Calc_pres == 1) { - if (size > 1) { - MPI_Allreduce(MPI_IN_PLACE, &pSPARC->pres_nl, 1, MPI_DOUBLE, MPI_SUM, pSQ->dmcomm_SQ); - } - } - - free(force_nloc); - free(gradx_DM); - free(grady_DM); - free(gradz_DM); - free(DMcol_loc); - if (pSPARC->SQ_gauss_mem == 0) { - free(t0); - } -#undef s_k -#undef s_nl -} - - -/** - * @brief Calculate nonlocal term of pressure in SQ method - */ -void Calculate_nonlocal_pressure_SQ(SPARC_OBJ *pSPARC) { - // Nonlocal pressure term are calculated in SQ force calculation. - int rank; - MPI_Comm_rank(MPI_COMM_WORLD, &rank); -#ifdef DEBUG - if (!rank){ - printf("Pressure contribution from nonlocal pseudopotential: %.15f Ha\n",pSPARC->pres_nl); - } -#endif - return; -} - -/** - * @brief Calculate nonlocal and kinetic term of stress in SQ method - */ -void Calculate_nonlocal_kinetic_stress_SQ(SPARC_OBJ *pSPARC) { - // Nonlocal and kinetic stress are calculated in SQ force calculation. - int rank; - MPI_Comm_rank(MPI_COMM_WORLD, &rank); -#ifdef DEBUG - if (!rank){ - printf("\nNon-local contribution to stress"); - PrintStress(pSPARC, pSPARC->stress_nl, NULL); - printf("\nKinetic contribution to stress"); - PrintStress(pSPARC, pSPARC->stress_k, NULL); - } -#endif - return; -} - - -/** - * @brief Compute repulsive force correction for atoms having rc-overlap - * - * TODO: Add implementation from SQDFT - */ -void OverlapCorrection_forces_SQ(SPARC_OBJ *pSPARC) { - return; -} - -/** - * @brief Calculate second derivative of 1 point - */ -double D2_1point(double *vec, int N, double *D2_stencil_coeffs, int FDn, int stride) -{ - double D2 = vec[N] * D2_stencil_coeffs[0]; - for(int r = 1; r <= FDn; r++) { - int rstride = r * stride; - D2 += (vec[N + rstride] + vec[N - rstride]) * D2_stencil_coeffs[r]; - } - return D2; -} - -/** - * @brief Calculate first derivative of 1 point - */ -double D1_1point(double *vec, int N, double *D1_stencil_coeffs, int FDn, int stride) -{ - double D1 = 0; - for(int r = 1; r <= FDn; r++) { - int rstride = r * stride; - D1 += (vec[N + rstride] - vec[N - rstride]) * D1_stencil_coeffs[r]; - } - return D1; -} diff --git a/src/highT/sqtool.c b/src/highT/sqtool.c deleted file mode 100644 index 9f2f8fa3..00000000 --- a/src/highT/sqtool.c +++ /dev/null @@ -1,113 +0,0 @@ -/*** - * @file sqtool.c - * @brief This file contains the functions for SQ method. - * - * @authors Xin Jing - * Phanish Suryanarayana - * - * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech. - */ - -#include -#include -#include -#include -#include -#include - -#include "sqtool.h" - - -#define max(a,b) ((a)>(b)?(a):(b)) -#define min(a,b) ((a)<(b)?(a):(b)) - - -#define TEMP_TOL (1e-14) - - -/** - * @brief tools in SQ-type communication - */ -void Get_xyz_rs_counts(int *counts, int *layers, int *psize, int *x_counts, int *y_counts, int *z_counts) { - int shift1 = 0, shift2 = 0; - Get_reverse(counts, shift1, layers[0], x_counts, shift2); - x_counts[layers[0]] = psize[0]; - - shift1 += layers[0]; - shift2 += layers[0] + 1; - - Get_in_order(counts, shift1, layers[1], x_counts, shift2); - - shift1 += layers[1]; - shift2 = 0; - Get_reverse(counts, shift1, layers[2], y_counts, shift2); - y_counts[layers[2]] = psize[1]; - - shift1 += layers[2]; - shift2 += layers[2] + 1; - - Get_in_order(counts, shift1, layers[3], y_counts, shift2); - - shift1 += layers[3]; - shift2 = 0; - Get_reverse(counts, shift1, layers[4], z_counts, shift2); - z_counts[layers[4]] = psize[2]; - - shift1 += layers[4]; - shift2 += layers[4] + 1; - Get_in_order(counts, shift1, layers[5], z_counts, shift2); -} - - -/** - * @brief tools in SQ-type communication - */ -void Get_reverse(int *start, int shift1, int n, int *array, int shift2) { - int i; - - for (i = 0; i < n; i ++){ - array[shift2 + i] = start[shift1 + n - 1 - i]; - } -} - - -/** - * @brief tools in SQ-type communication - */ -void Get_in_order(int *start, int shift1, int n, int *array, int shift2) { - int i; - - for (i = 0; i < n; i ++){ - array[shift2 + i] = start[shift1 + i]; - } -} - - -/** - * @brief tools in SQ-type communication - */ -void Find_size_dir(int rem, int coords, int psize, int *small, int *large) { - if (coords < rem){ - *large = psize; - *small = psize - 1; - } else { - *large = psize + 1; - *small = psize; - } -} - -/** - * @brief symmetrize SQ stress - */ -void symmetrize_stress_SQ(double *stress_out, double *stress_in) { -#define stress_in(i,j) stress_in[i*3+j] - - stress_out[0] = stress_in(0,0); - stress_out[1] = (stress_in(0,1) + stress_in(1,0)) / 2; - stress_out[2] = (stress_in(0,2) + stress_in(2,0)) / 2;; - stress_out[3] = stress_in(1,1); - stress_out[4] = (stress_in(1,2) + stress_in(2,1)) / 2; - stress_out[5] = stress_in(2,2); -#undef stress_in -} - diff --git a/src/include/electronicGroundState.h b/src/include/electronicGroundState.h index 64b1fb67..1a7a5a3b 100644 --- a/src/include/electronicGroundState.h +++ b/src/include/electronicGroundState.h @@ -98,7 +98,7 @@ void Update_mixing_hist_xk(SPARC_OBJ *pSPARC); /** * @brief shift each column of Veff with mean value */ -void shiting_Veff_mean(SPARC_OBJ *pSPARC, double *Veff, int ncol, double *Veff_mean, int option, int dir); +void shifting_Veff_mean(SPARC_OBJ *pSPARC, double *Veff, int ncol, double *Veff_mean, int option, int dir); /** * @brief Transfer Veff_loc from phi-domain to psi-domain. diff --git a/src/include/electrostatics.h b/src/include/electrostatics.h index 7a632135..cf1f14f5 100644 --- a/src/include/electrostatics.h +++ b/src/include/electrostatics.h @@ -80,7 +80,8 @@ void Calculate_elecstPotential(SPARC_OBJ *pSPARC); * * Note that this is only done in "phi-domain". */ -void MultipoleExpansion_phi(SPARC_OBJ *pSPARC, double *f, double *d_cor); +void MultipoleExpansion_phi(SPARC_OBJ *pSPARC, + int DMnx, int DMny, int DMnz, int *DMVertices, double *f, double *d_cor, MPI_Comm comm); /** @@ -113,5 +114,14 @@ void PartrialDipole_wire(SPARC_OBJ *pSPARC, double *f, double *d_cor); void Jacobi_preconditioner(SPARC_OBJ *pSPARC, int N, double c, double *r, double *f, MPI_Comm comm); +void init_multipole_expansion(SPARC_OBJ *pSPARC, MPEXP_OBJ *MpExp, + int Nx, int Ny, int Nz, int DMnx, int DMny, int DMnz, int *DMVertices, MPI_Comm comm); + +void free_multipole_expansion(MPEXP_OBJ *MpExp, MPI_Comm comm); + +void apply_multipole_expansion(SPARC_OBJ *pSPARC, MPEXP_OBJ *MpExp, + int Nx, int Ny, int Nz, int DMnx, int DMny, int DMnz, + int *DMVertices, double *rhs, double *d, MPI_Comm comm); + #endif // ELECTROSTATICS_H diff --git a/src/include/isddft.h b/src/include/isddft.h index fc3dcb30..34d123ea 100644 --- a/src/include/isddft.h +++ b/src/include/isddft.h @@ -21,7 +21,9 @@ #include #include +#include #include "dssq.h" +// #include "exactExchange.h" #include "mlff_types.h" // max length of pseudopotential path @@ -71,12 +73,51 @@ // amu/Bohr^3 in g/cc #define CONST_AMU_BOHR3_GCC 11.2058730627683 + +typedef struct _KRON_LAP { + int Nx; + int Ny; + int Nz; + int Nd; + double *Vx; + double *Vy; + double *Vz; + double _Complex *Vx_kpt; + double _Complex *Vy_kpt; + double _Complex *Vz_kpt; + double _Complex *VyH_kpt; + double _Complex *VzH_kpt; + double *eig; + double *inv_eig; + int isGammaPoint; +} KRON_LAP; + + +typedef struct _MPEXP_OBJ { + double *r_pos_r; + double *r_pos_r_aug[6]; + double **Ylm; + double **Ylm_aug[6]; + int nd_cor[6]; + int nd_phi[6]; + int nd_phi_max; +} MPEXP_OBJ; + typedef struct _D2D_OBJ { int n_target; // number of target processes to communicate with int *target_ranks; // target ranks in union communicator //int *target_coords; // target coords in target communicator } D2D_OBJ; +typedef struct _D2DEXT_OBJ { + int layers[6]; + int *x_counts; + int *y_counts; + int *z_counts; + int *counts; + int *displs; + int n; +} D2Dext_OBJ; /** @@ -382,6 +423,7 @@ typedef struct _SPARC_OBJ{ double *D1_stencil_coeffs_yz; double *D1_stencil_coeffs_zy; + MPEXP_OBJ *MpExp; double MaxEigVal_mhalfLap; // max eigenval of -0.5*Lap with periodic boundary conditions // NOT USED YET @@ -430,6 +472,7 @@ typedef struct _SPARC_OBJ{ int StressCount; // current stress count used in full relaxation double REFERENCE_CUTOFF; + int REFERENCE_CUTOFF_FAC; double *CUTOFF_x; // pseudocharge cutoff radius in x-direction double *CUTOFF_y; // pseudocharge cutoff radius in y-direction double *CUTOFF_z; // pseudocharge cutoff radius in z-direction @@ -458,6 +501,7 @@ typedef struct _SPARC_OBJ{ double *electronDens_at; // electron density guess by summing atomic charge densities (LOCAL) double *electronDens_core; // model core electron density for Non-Linear Core Correction (NLCC) double *electronDens_in; // initial electron density, "rho" (LOCAL) at each SCF distributed in phi-domain (LOCAL) + double *electronDens_pbe; // electron density for pbe, only in hybrid double *elecstPotential; // electrostatic potential, "phi" (LOCAL) double *XCPotential; // exchange-correlation potential, "Vxc" (LOCAL) double *XCPotential_nc; // exchange-correlation potential, "Vxc" (LOCAL), noncollinear @@ -501,6 +545,7 @@ typedef struct _SPARC_OBJ{ #ifdef ACCEL int useACCEL; // SPARCX_ACCEL_NOTE Flag needed to trigger GPU Acceleration int useHIP; // Flag to hook in HIP + int useACCELGT; // Glag to indicate whether exact exchange code is accelerated #endif int useLAPACK; // flag for using LAPACK_dsygv to solve subspace eigenproblem int eig_serial_maxns;// maximum Nstates for using LAPACK to solve the subspace eigenproblem by default, @@ -520,6 +565,9 @@ typedef struct _SPARC_OBJ{ D2D_OBJ d2d_dmcomm_lanczos; // D2D structure containing target ranks for D2D transfer (obtained by processes in psi domain for Lanczos) D2D_OBJ d2d_kptcomm_topo; // D2D structure containing target ranks for D2D transfer (obtained by processes in kptcomm_topo domain) int is_phi_eq_kpt_topo; // flag indicating if dmcomm_phi have the same group of processes as kptcomm_topo + D2Dext_OBJ *d2dext_dmcomm; + D2Dext_OBJ *d2dext_dmcomm_ext; + MPI_Comm dmcomm_d2dext; /* Mixing */ int MixingVariable; // mixing options: 0 - density mixing (default), 1 - potential mixing @@ -564,6 +612,8 @@ typedef struct _SPARC_OBJ{ int Nstates; // number of states int Ntypes; // number of atome types int Nelectron; // total number of electrons, read from ion file + double Nelectron_up; // Total number of alpha electrons + double Nelectron_dn; // Total number of beta electrons int NetCharge; // net charge of the system double PosCharge; // positive charge, found by integrating the pseudocharge density double NegCharge; // negative charge, defined as -1*integarl of electron density @@ -786,6 +836,9 @@ typedef struct _SPARC_OBJ{ double max_dilatation; double TOL_RELAX_CELL; + /* EigenValue problem*/ + int StandardEigenFlag; + // DFT-D3 correction double d3Energy[4]; // total d3 energy, e6, e8, e63 double *d3Grads; // atomic forces caused by d3 (-grad) @@ -909,31 +962,38 @@ typedef struct _SPARC_OBJ{ // tool variables for hybrid calculation double ACEtime; // Time for creating ace operator double Exxtime; // Time for applying Vexx operator - double *pois_FFT_const; // Constants for FFT solver in Poisson's equation - double *pois_FFT_const_stress; // Constants for FFT solver in Poisson's equation in stress - double *pois_FFT_const_stress2; // Constants for FFT solver in Poisson's equation in stress - double *pois_FFT_const_press; // Constants for FFT solver in Poisson's equation in press - int ACEFlag; // Flag for ACE operator + double Exxtime_comm; + double Exxtime_solver; + double Exxtime_memload; + double Exxtime_cyc; + double Exxtime_rhs; + double Exxtime_move; + double *pois_const; // Constants for FFT solver in Poisson's equation + double *pois_const_stress; // Constants for FFT solver in Poisson's equation in stress + double *pois_const_stress2; // Constants for FFT solver in Poisson's equation in stress + double *pois_const_press; // Constants for FFT solver in Poisson's equation in press + int ExxAcc; // Flag for enable accelerating method for either low-T or high-T int Nstates_occ; // Number of occupied states int Nstates_occ_list[2]; // List of number of occupied states - int EXXMem_batch; // Option for speed or memory efficiency when using ACE operator - int EXXACEVal_state; // Number of extra unoccupied states in constructing ACE operator + int ExxMemBatch; // Option for speed or memory efficiency when using ACE operator + int EeeAceValState; // Number of extra unoccupied states in constructing ACE operator int EXXDownsampling[3]; // Downsampling info double const_aux; // constant for auxlliary function - int EXXDiv_Flag; // Method for integrable singularity + int ExxDivFlag; // Method for integrable singularity int flag_kpttopo_dm; // flag of whether the dmcomm and kpttopo are the same int flag_kpttopo_dm_type; // flag for receving or sending the correct occupations MPI_Comm kpttopo_dmcomm_inter; // the extra communicator for occupations transferring // variabels for band parallelization with ACE - int desc_M[9]; // descriptor for matirx M in ACE case - int desc_Xi[9]; // ScaLAPACK descriptor for storage of the orbitals on each blacscomm - int nrows_M; // local number of row of M matrix - int ncols_M; // local number of column of M matrix int Nband_bandcomm_M; // number of bands of M assigned to current bandcomm (LOCAL) + KRON_LAP** kron_lap_exx; // structure for kronecker product laplacian + MPEXP_OBJ *MpExp_exx; // structure for multipole expansion + int ExxMethod; // method for solving poissons equation, kronecker product way or FFT + double fock_err; // Error in outer loop /* SQ methods */ - int SQFlag; // Flag of SQ method - int SQ_gauss_mem; // Memory option for gauss quadrature + int sqAmbientFlag; // Flag of SQ method + // int SQ_highT_gauss_mem; // Memory option for gauss quadrature + int SQ_highT_hybrid_gauss_mem; // Memory option for gauss quadrature for SQ int SQ_npl_g; // Degree of polynomial (should be a multiple of 4) for Gauss Quadrature int SQ_correction; // Flag for culculating "charge overlap correction". double SQ_rcut; // Truncation or localization radius @@ -946,6 +1006,16 @@ typedef struct _SPARC_OBJ{ ATOM_NLOC_INFLUENCE_OBJ **Atom_Influence_nloc_SQ; // atom info. for atoms that have nonlocal influence on the distributed domain (LOCAL) NLOC_PROJ_OBJ **nlocProj_SQ; // nonlocal projectors in psi-domain (LOCAL) SQ_OBJ *pSQ; // SQ object + int sqHighTFlag; + + /* OFDFT */ + int OFDFTFlag; + double OFDFT_tol; + double OFDFT_Cf; + double OFDFT_lambda; + double *OFDFT_u; + double OFDFT_Ek; + double OFDFT_Eele; /* cyclix */ int CyclixFlag; @@ -1011,11 +1081,7 @@ typedef struct _SPARC_OBJ{ // Domain parallelization (decomposition) data layout for calculating projected Hamiltonian, // generalized eigen problem, and subspace rotation void *DP_CheFSI; // Pointer to a DP_CheFSI_s data structure for those three procedures w/o Kpt - void *DP_CheFSI_kpt; // Pointer to a DP_CheFSI_kpt_s data structure for those three procedures w/ Kpt - - /* EigenValue problem*/ - int StandardEigenFlag; - + void *DP_CheFSI_kpt; // Pointer to a DP_CheFSI_kpt_s data structure for those three procedures w/ Kpt /* Band structure plot*/ int n_kpt_line; double kredx[L_kpoint],kredy[L_kpoint],kredz[L_kpoint]; @@ -1026,7 +1092,7 @@ typedef struct _SPARC_OBJ{ char InDensUCubFilename[L_STRING]; char InDensDCubFilename[L_STRING]; int densfilecount; - + int readInitDens; // flag for reading inital density }SPARC_OBJ; @@ -1187,6 +1253,9 @@ typedef struct _SPARC_INPUT_OBJ{ /* Linear solver*/ int Poisson_solver; + /* Eigenvalue Problem */ + int StandardEigenFlag; + /* Domain description */ double range_x; double range_y; @@ -1223,6 +1292,7 @@ typedef struct _SPARC_INPUT_OBJ{ double precond_resta_Rs; double REFERENCE_CUTOFF; + int REFERENCE_CUTOFF_FAC; /* System description */ double Beta; // electronic smearing (1/k_B*T) [1/Ha] @@ -1286,32 +1356,36 @@ typedef struct _SPARC_INPUT_OBJ{ double TOL_FOCK; // Exact exchange potential option double TOL_SCF_INIT; // Exact exchange potential option int MAXIT_FOCK; // Maximum number of iterations for Hartree-Fock outer loop - int MINIT_FOCK; // Minimum number of iterations for Hartree-Fock outer loop - int EXXMeth_Flag; // Method to solve Poisson's equation, in Real space or Fourier space - int ACEFlag; // Flag for ACE operator - int EXXMem_batch; // Option for speed or memory efficiency when using ACE operator - int EXXACEVal_state; // Number of extra unoccupied states in constructing ACE operator + int MINIT_FOCK; // Minimum number of iterations for Hartree-Fock outer loop + int ExxAcc; // Flag for enable accelerating method for either low-T or high-T + int ExxMemBatch; // Option for speed or memory efficiency when using ACE operator + int EeeAceValState; // Number of extra unoccupied states in constructing ACE operator int EXXDownsampling[3]; // Downsampling info - int EXXDiv_Flag; // Method for integrable singularity + int ExxDivFlag; // Method for integrable singularity double hyb_range_fock; // hybrid short range for fock operator double hyb_range_pbe; // hybrid short range for exchange correlation - double exx_frac; // hybrid mixing coefficient + double exx_frac; // hybrid mixing coefficient + int ExxMethod; // method for solving poissons equation, kronecker product way or FFT /* SQ methods */ - int SQFlag; // Flag of SQ method - int SQ_gauss_mem; // Memory option for gauss quadrature + int sqAmbientFlag; // Flag of SQ method + // int SQ_highT_gauss_mem; // Memory option for gauss quadrature + int SQ_highT_hybrid_gauss_mem;// Memory option for gauss quadrature for SQ int SQ_npl_g; // Degree of polynomial (should be a multiple of 4) for Gauss Quadrature double SQ_rcut; // Truncation or localization radius double SQ_tol_occ; // Tolerance for occupation corresponding to maximum eigenvalue int npNdx_SQ; // number of processes for paral. over domain in x-dir int npNdy_SQ; // number of processes for paral. over domain in y-dir int npNdz_SQ; // number of processes for paral. over domain in z-dir + int sqHighTFlag; + + /* OFDFT */ + int OFDFTFlag; + double OFDFT_tol; + double OFDFT_lambda; /* cyclix */ double twist; - - /* EigenValue problem*/ - int StandardEigenFlag; /* File names */ char filename[L_STRING]; @@ -1329,6 +1403,7 @@ typedef struct _SPARC_INPUT_OBJ{ char InDensUCubFilename[L_STRING]; char InDensDCubFilename[L_STRING]; int densfilecount; + int readInitDens; // flag for reading inital density }SPARC_INPUT_OBJ; diff --git a/src/include/kroneckerLaplacian.h b/src/include/kroneckerLaplacian.h new file mode 100644 index 00000000..050f3cea --- /dev/null +++ b/src/include/kroneckerLaplacian.h @@ -0,0 +1,111 @@ +/** + * @file kroneckerLaplacian.h + * @brief This file contains function declarations for Laplacians using kronecker product + * + * @authors Xin Jing + * Phanish Suryanarayana + * + * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech. + */ + +#ifndef KRONECKERLAPLACIAN_H +#define KRONECKERLAPLACIAN_H + +#ifdef USE_MKL + #include +#endif + +/** + * @brief initialize matrices and eigenvalues for Laplacian using kronecker product + */ +void init_kron_Lap(SPARC_OBJ *pSPARC, int Nx, int Ny, int Nz, + int BCx, int BCy, int BCz, double k1, double k2, double k3, int isGammaPoint, KRON_LAP *kron_lap); + +/** + * @brief Eigen decomposition of 1D Laplacian matrix with Dirichlet BC + */ +void Lap_1D_D_EigenDecomp(int N, int FDn, double *FDweights_D2, double *V, double *lambda); + +/** + * @brief Create 1D dense Laplacian matrix with Dirichlet BC + */ +void Lap_1D_Dirichlet(int FDn, double *FDweights_D2, int N, double *Lap_1D_D); + +/** + * @brief Eigen decomposition of 1D Laplacian matrix with periodic BC + */ +void Lap_1D_P_EigenDecomp(int N, int FDn, double *FDweights_D2, double *V, double *lambda); + +/** + * @brief Create 1D dense Laplacian matrix with periodic BC + */ +void Lap_1D_Periodic(int FDn, double *FDweights_D2, int N, double *Lap_1D_P); + +/** + * @brief Eigen decomposition of 1D Laplacian matrix with bloch periodic BC + */ +void Lap_1D_P_EigenDecomp_complex(int N, int FDn, double *FDweights_D2, double _Complex *V, double *lambda, double _Complex phase_fac); + +/** + * @brief Create 1D dense Laplacian matrix with bloch periodic BC + */ +void Lap_1D_Periodic_complex(int FDn, double *FDweights_D2, int N, double _Complex *Lap_1D_P, double _Complex phase_fac); + +/** + * @brief Calculate eigenvalues for 3D Laplacian using eigenvalues for 1D Laplacian + */ +void eigval_Lap_3D(int Nx, double *lambda_x, int Ny, double *lambda_y, int Nz, double *lambda_z, double *lambda); + +/** + * @brief Free KRON_LAP structure + */ +void free_kron_Lap(KRON_LAP * kron_lap); + +/** + * @brief apply inverse of Laplacian to a vector by kronecker product + */ +void Lap_Kron(int Nx, int Ny, int Nz, double *Vx, double *Vy, double *Vz, + double *vec, double *diag, double *out); + +/** + * @brief apply Laplacian or inverse of Laplacian to a vector by kronecker product + * + * Note: diag could be either eigenvalue of Laplacian or inverse of eigenvalue of Laplacian + */ +void Lap_Kron_complex(int Nx, int Ny, int Nz, double _Complex *Vx, double _Complex *Vy, double _Complex *Vz, + double _Complex *VyH, double _Complex *VzH, double _Complex *vec, double *diag, double _Complex *out); + +#ifdef USE_MKL +void Lap_Kron_batch(int Nx, int Ny, int Nz, double *Vx, double *Vy, double *Vz, + double *vec, double *diag, double *out); + +void Lap_Kron_complex_batch(int Nx, int Ny, int Nz, double _Complex *Vx, double _Complex *Vy, double _Complex *Vz, + double _Complex *VyH, double _Complex *VzH, double _Complex *vec, double *diag, double _Complex *out); + +void Lap_Kron_multicol_batch(int Nx, int Ny, int Nz, double *Vx, double *Vy, double *Vz, + double *vec, int ncol, double *diag, double *out); + +void Lap_Kron_multicol_complex_batch(int Nx, int Ny, int Nz, double _Complex *Vx, double _Complex *Vy, double _Complex *Vz, + double _Complex *VyH, double _Complex *VzH, double _Complex *vec, int ncol, double *diag, double _Complex *out); + +void cblas_dgemm_batch_wrapper(const CBLAS_LAYOUT Layout, + const CBLAS_TRANSPOSE transa, const CBLAS_TRANSPOSE transb, + const MKL_INT m, const MKL_INT n, const MKL_INT k, + const double alpha, const double *a, const MKL_INT lda, const double *b, const MKL_INT ldb, + const double beta, double *c, const MKL_INT ldc, const int aFixed, const int bFixed, const MKL_INT batch); + +void cblas_zgemm_batch_wrapper(const CBLAS_LAYOUT Layout, + const CBLAS_TRANSPOSE transa, const CBLAS_TRANSPOSE transb, + const MKL_INT m, const MKL_INT n, const MKL_INT k, + const double _Complex *alpha, const double _Complex *a, const MKL_INT lda, const double _Complex *b, const MKL_INT ldb, + const double _Complex *beta, double _Complex *c, const MKL_INT ldc, const int aFixed, const int bFixed, const MKL_INT batch); + +#define LAP_KRON Lap_Kron_batch +#define LAP_KRON_COMPLEX Lap_Kron_complex_batch +#else + +#define LAP_KRON Lap_Kron +#define LAP_KRON_COMPLEX Lap_Kron_complex +#endif + +#endif \ No newline at end of file diff --git a/src/include/parallelization.h b/src/include/parallelization.h index 180ba8b5..0b49709b 100644 --- a/src/include/parallelization.h +++ b/src/include/parallelization.h @@ -91,7 +91,7 @@ static inline int block_decompose_rank(const int n, const int p, const int node_ * @param ierr Returns 1 if error occurs, otherwise return 0 * */ -void SPARC_Dims_create(int nproc, int ndims, int *gridsizes, int minsize, int *dims, int *ierr); +void SPARC_Dims_create(const int nproc, const int ndims, const int *gridsizes, int minsize, int *dims, int *ierr); /** @@ -356,4 +356,30 @@ void DP2BP( #endif // "ifdef USE_DP_SUBEIG" + +void Set_D2Dext_Target(D2Dext_OBJ *d2dext_sender, D2Dext_OBJ *d2dext_recvr, + int DMnx, int DMny, int DMnz, int xext, int yext, int zext, + int gridsizes[3], int dims[3], MPI_Comm cart, MPI_Comm *comm_d2dext); + + +void reorder_counts(const int *counts, const int *layers, const int DMnx, const int DMny, const int DMnz, + int *x_counts, int *y_counts, int *z_counts); + +void free_D2Dext_Target(D2Dext_OBJ *d2dext, MPI_Comm comm_d2dext); + +void D2Dext(D2Dext_OBJ *d2dext_sender, D2Dext_OBJ *d2dext_recvr, int DMnx, int DMny, int DMnz, + int xext, int yext, int zext, void *sdata, void *rdata, MPI_Comm comm_d2dext, int unit_size); + + +#ifdef __cplusplus +extern "C" { +#endif + +int MPI_Allreduce_overload(const void *sendbuf, void *recvbuf, int count, + MPI_Datatype datatype, MPI_Op op, MPI_Comm comm); + +#ifdef __cplusplus +} +#endif + #endif // PARALLELIZATION_H diff --git a/src/include/tools.h b/src/include/tools.h index c340ddc2..e8d13698 100644 --- a/src/include/tools.h +++ b/src/include/tools.h @@ -9,8 +9,8 @@ * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech. */ -#ifndef TOOL_H -#define TOOL_H +#ifndef TOOLS_H +#define TOOLS_H #ifdef USE_MKL #define MKL_Complex16 double _Complex @@ -306,6 +306,21 @@ void VectorScale(double *Vec, const int len, const double c, MPI_Comm comm); void SetUnitOnesVector(double *Vec, int n_loc, int n_global, double pert_fac, MPI_Comm comm); +/** + * @brief Create a random matrix with each entry a random number within given range. + * In order to increase the flexibility of the routine, this routine also + * accepts a shift to the seed, so that the same process can call this routine + * multiple times and get different random arrays. + * + * @param Mat Local part of the matrix. + * @param m Number of rows of the local copy of the matrix. + * @param n Number of columns of the local part of the matrix. + * @param rand_min Minimum value of the random entries. + * @param rand_max Maximum value of the random entries. + * @param seed Random number generator seed, seed >= 1. + */ +void SetRandMat_seed(double *Mat, int m, int n, double rand_min, double rand_max, int seed); + /** * @brief Create a random matrix with each entry a random number within given range. @@ -452,6 +467,15 @@ void c_ndgrid_recursion(int ndims, int ncopy, int nnodes, int *xs, int *xe, int void formatBytes(double bytes, int n, char *size_format); +/** + * @brief Find unique elements in an int array. + * Warning: this is a brute force implementation (O(n^2)). + * + * @param array Original array, will be overwritten by the results. + * @param n Original length. + */ +int unique(int *array, int n); + /** * @brief Calculate real spherical harmonics for given positions and given l and m. @@ -554,6 +578,14 @@ void MKL_MDiFFT_real(double _Complex *c2r_3dinput, MKL_LONG *dim_sizes, MKL_LONG * @brief MKL multi-dimension iFFT interface, complex to complex. */ void MKL_MDiFFT(double _Complex *c2c_3dinput, MKL_LONG *dim_sizes, MKL_LONG *strides_out, double _Complex *c2c_3doutput); + +void MKL_MDFFT_batch_real(double *r2c_3dinput, int ncol, MKL_LONG *dim_sizes, int in_dist, double _Complex *r2c_3doutput, MKL_LONG *strides_out, int out_dist); + +void MKL_MDiFFT_batch_real(double _Complex *c2r_3dinput, int ncol, MKL_LONG *dim_sizes, int in_dist, MKL_LONG *strides_in, double *c2r_3doutput, int out_dist); + +void MKL_MDFFT_batch(double _Complex *c2c_3dinput, int ncol, MKL_LONG *dim_sizes, int in_dist, double _Complex *c2c_3doutput, MKL_LONG *strides_out, int out_dist); + +void MKL_MDiFFT_batch(double _Complex *c2c_3dinput, int ncol, MKL_LONG *dim_sizes, int in_dist, double _Complex *c2c_3doutput, MKL_LONG *strides_out, int out_dist); #endif #if defined(USE_FFTW) @@ -576,6 +608,14 @@ void FFTW_MDFFT_real(int *dim_sizes, double *r2c_3dinput, double _Complex *r2c_3 * @brief FFTW multi-dimension FFT interface, complex to real. */ void FFTW_MDiFFT_real(int *dim_sizes, double _Complex *c2r_3dinput, double *c2r_3doutput); + +void FFTW_MDFFT_batch(int *dim_sizes, int ncol, double _Complex *c2c_3dinput, int idist, double _Complex *c2c_3doutput, int odist); + +void FFTW_MDiFFT_batch(int *dim_sizes, int ncol, double _Complex *c2c_3dinput, int idist, double _Complex *c2c_3doutput, int odist); + +void FFTW_MDFFT_batch_real(int *dim_sizes, int ncol, double *r2c_3dinput, int *inembed, int idist, double _Complex *r2c_3doutput, int *onembed, int odist); + +void FFTW_MDiFFT_batch_real(int *dim_sizes, int ncol, double _Complex *c2r_3dinput, int *inembed, int idist, double *c2r_3doutput, int *onembed, int odist); #endif /** @@ -590,7 +630,7 @@ double expint(const int n, const double x); * * Note that all the input indices for v_i are relative to the grid owned * by the current process, while the indices for v_o are relative to the - * sub-grid in the current process. + * sub-grid. * * @param v_i : Input data on the original grid * @param v_o (OUT) : Output data on the sub-grid @@ -607,17 +647,16 @@ double expint(const int n, const double x); * */ void restrict_to_subgrid( - const double *v_i, double *v_o, + const void *v_i, void *v_o, const int stride_y_o, const int stride_y_i, const int stride_z_o, const int stride_z_i, const int x_o_spos, const int x_o_epos, const int y_o_spos, const int y_o_epos, const int z_o_spos, const int z_o_epos, const int x_i_spos, const int y_i_spos, - const int z_i_spos + const int z_i_spos, const int unit_size ); - /** * @brief change a = [b c] to a = [b; c] in-place as in Matlab * b and c have the same size nrow x ncol @@ -646,7 +685,9 @@ void Col2Row(void *a, const int nrow, const int ncol, const size_t unit_size); */ void print_matrix(double *A, int nrow, int ncol, char ACC); - +#ifdef __cplusplus +extern "C" { +#endif /** @ brief Copy column-major matrix block * * @param unit_size Size of data element in bytes (double == 8, double _Complex == 16) @@ -662,6 +703,10 @@ void copy_mat_blk( const int nrow, const int ncol, void *dst_, const int ldd ); +#ifdef __cplusplus +} +#endif + /** * @brief Reshape into block separation from Cartesian order of a vector in domain parallelization * @@ -669,7 +714,7 @@ void copy_mat_blk( * [core0, core1, core2,...], corei is the part in i-th core of domain communicator * Cartesian order means that the vector is in the order (x,y,z) */ -void cart_to_block_dp(void *vec_cart, int ncol, int **DMVertices, int size_comm, +void cart_to_block_dp(void *vec_cart, int ncol, int (*DMVertices)[6], int size_comm, int Nx, int Ny, int Nd, void *vec_bdp, int unit_size); /** @@ -679,7 +724,7 @@ void cart_to_block_dp(void *vec_cart, int ncol, int **DMVertices, int size_comm, * [core0, core1, core2,...], corei is the part in i-th core of domain communicator * Cartesian order means that the vector is in the order (x,y,z) */ -void block_dp_to_cart(void *vec_bdp, int ncol, int **DMVertices, int *displs, int size_comm, +void block_dp_to_cart(void *vec_bdp, int ncol, int (*DMVertices)[6], int *displs, int size_comm, int Nx, int Ny, int Nd, void *vec_cart, int unit_size); /** diff --git a/src/initialization.c b/src/initialization.c index eaf1bc1d..0280a352 100644 --- a/src/initialization.c +++ b/src/initialization.c @@ -36,8 +36,10 @@ #include "exactExchangeInitialization.h" #include "spinOrbitCoupling.h" #include "sqInitialization.h" +#include "sqHighTInitialization.h" #include "sqParallelization.h" #include "cyclix_tools.h" +#include "ofdft.h" #include "sparc_mlff_interface.h" #define TEMP_TOL 1e-12 @@ -45,7 +47,7 @@ #define min(x,y) ((x)<(y)?(x):(y)) #define max(x,y) ((x)>(y)?(x):(y)) -#define N_MEMBR 202 +#define N_MEMBR 209 /** @@ -352,6 +354,12 @@ void Initialize(SPARC_OBJ *pSPARC, int argc, char *argv[]) { pSPARC->useHIP = 0; #endif + #ifdef ACCELGT + pSPARC->useACCELGT = 1; + #else + pSPARC->useACCELGT = 0; + #endif + if (rank == 0) { char *hwaccel[2] = { "DISABLED", "ENABLED" }; @@ -360,8 +368,10 @@ void Initialize(SPARC_OBJ *pSPARC, int argc, char *argv[]) { #endif // ACCEL // set up sub-communicators - if (pSPARC->SQFlag == 1) { + if (pSPARC->sqAmbientFlag == 1 || pSPARC->sqHighTFlag == 1) { Setup_Comms_SQ(pSPARC); + } else if (pSPARC->OFDFTFlag == 1) { + Setup_Comms_OFDFT(pSPARC); } else { Setup_Comms(pSPARC); @@ -403,15 +413,6 @@ void Initialize(SPARC_OBJ *pSPARC, int argc, char *argv[]) { pSPARC->eig_paral_subdims[0], pSPARC->eig_paral_subdims[1]); #endif } - } - - // Allocate memory space for Exx methods - if (pSPARC->usefock == 1) { - init_exx(pSPARC); - } - - if (pSPARC->CyclixFlag == 1) { - init_cyclix(pSPARC); } #ifdef DEBUG @@ -425,13 +426,27 @@ void Initialize(SPARC_OBJ *pSPARC, int argc, char *argv[]) { if (rank == 0) printf("\nCalculate_SplineDerivRadFun took %.3f ms\n",(t2-t1)*1000); #endif - if (pSPARC->SQFlag == 1) { + if (pSPARC->sqAmbientFlag == 1) { init_SQ(pSPARC); + } else if (pSPARC->sqHighTFlag == 1) { + init_SQ_HighT(pSPARC); + } else if (pSPARC->OFDFTFlag == 1) { + init_OFDFT(pSPARC); } else { // calculate indices for storing nonlocal inner product CalculateNonlocalInnerProductIndex(pSPARC); if (pSPARC->SOC_Flag == 1) CalculateNonlocalInnerProductIndexSOC(pSPARC); + + if (pSPARC->CyclixFlag == 1) { + init_cyclix(pSPARC); + } + + if (pSPARC->usefock == 1) { + // Allocate memory space for Exx methods + init_exx(pSPARC); + } + } #ifdef DEBUG @@ -612,6 +627,7 @@ void set_defaults(SPARC_INPUT_OBJ *pSPARC_Input, SPARC_OBJ *pSPARC) { pSPARC_Input->precond_resta_Rs = 2.76; pSPARC_Input->REFERENCE_CUTOFF = 0.5; // default reference cutoff radius for nonlocal pseudopotential + pSPARC_Input->REFERENCE_CUTOFF_FAC = 0; // default reference cutoff radius relative to mesh size for nonlocal pseudopotential /* default mixing */ pSPARC_Input->MixingVariable = -1; // default mixing variabl (will be set to 'density' mixing) @@ -763,28 +779,37 @@ void set_defaults(SPARC_INPUT_OBJ *pSPARC_Input, SPARC_OBJ *pSPARC) { pSPARC_Input->TOL_FOCK = -1.0; // default tolerance for Fock operator pSPARC_Input->TOL_SCF_INIT = -1.0; // default tolerance for first PBE SCF pSPARC_Input->MAXIT_FOCK = 20; // default maximum number of iterations for Hartree-Fock outer loop - pSPARC_Input->MINIT_FOCK = 2; // default minimum number of iterations for Hartree-Fock outer loop - pSPARC_Input->EXXMeth_Flag = 0; // default method to solve Poisson's equation of Exact Exchange in Fourier space - pSPARC_Input->ACEFlag = 1; // default setting for not using ACE operator - pSPARC_Input->EXXMem_batch = 20; // default setting for using high memory option - pSPARC_Input->EXXACEVal_state = 3; // default setting for using high memory option + pSPARC_Input->MINIT_FOCK = 2; // default minimum number of iterations for Hartree-Fock outer loop + pSPARC_Input->ExxAcc = 1; // default setting for using accelerated method for hybrid calculation + pSPARC_Input->ExxMemBatch = 20; // default setting for using high memory option + pSPARC_Input->EeeAceValState = 3; // default setting for using high memory option pSPARC_Input->EXXDownsampling[0] = 1; // default setting for downsampling, using full k-points pSPARC_Input->EXXDownsampling[1] = 1; // default setting for downsampling, using full k-points pSPARC_Input->EXXDownsampling[2] = 1; // default setting for downsampling, using full k-points - pSPARC_Input->EXXDiv_Flag = -1; // default setting for singularity in exact exchange, default spherical trucation + pSPARC_Input->ExxDivFlag = -1; // default setting for singularity in exact exchange, default spherical trucation pSPARC_Input->hyb_range_fock = 0.1587; // default using VASP's HSE03 value pSPARC_Input->hyb_range_pbe = 0.1587; // default using VASP's HSE03 value pSPARC_Input->exx_frac = -1; // default exx_frac + pSPARC_Input->ExxMethod = -1; // default setting for method of solving poissons equation in hybrid calculation /* Default SQ method option */ - pSPARC_Input->SQFlag = 0; - pSPARC_Input->SQ_gauss_mem = 0; // default not saving Lanczos vectors and eigenvectors + pSPARC_Input->sqAmbientFlag = 0; + pSPARC_Input->SQ_highT_hybrid_gauss_mem = 0; // default not saving exact exchange potential pSPARC_Input->SQ_npl_g = -1; pSPARC_Input->SQ_rcut = -1; pSPARC_Input->SQ_tol_occ = 1e-6; pSPARC_Input->npNdx_SQ = 0; pSPARC_Input->npNdy_SQ = 0; pSPARC_Input->npNdz_SQ = 0; + pSPARC_Input->sqHighTFlag = 0; + + /* Default OFDFT option */ + pSPARC_Input->OFDFTFlag = 0; + pSPARC_Input->OFDFT_tol = 1E-3; + pSPARC_Input->OFDFT_lambda = 0.2; + + /* Default Energy density option */ + pSPARC_Input->PrintEnergyDensFlag = 0; /* Default parameter for cyclix */ pSPARC_Input->twist = 0.0; @@ -822,6 +847,8 @@ void set_defaults(SPARC_INPUT_OBJ *pSPARC_Input, SPARC_OBJ *pSPARC) { pSPARC_Input->mlff_pressure_train_flag = 0; pSPARC_Input->N_rgrid_MLFF = 100; + // read in initial density + pSPARC_Input->readInitDens = 0; } @@ -1299,27 +1326,29 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) { pSPARC->L_lineopt = pSPARC_Input->L_lineopt; pSPARC->Calc_stress = pSPARC_Input->Calc_stress; pSPARC->Calc_pres = pSPARC_Input->Calc_pres; + pSPARC->StandardEigenFlag = pSPARC_Input->StandardEigenFlag; pSPARC->d3Flag = pSPARC_Input->d3Flag; - pSPARC->MAXIT_FOCK = pSPARC_Input->MAXIT_FOCK; - pSPARC->EXXMeth_Flag = pSPARC_Input->EXXMeth_Flag; - pSPARC->ACEFlag = pSPARC_Input->ACEFlag; - pSPARC->EXXMem_batch = pSPARC_Input->EXXMem_batch; - pSPARC->EXXACEVal_state = pSPARC_Input->EXXACEVal_state; - pSPARC->EXXDiv_Flag = pSPARC_Input->EXXDiv_Flag; + pSPARC->MAXIT_FOCK = pSPARC_Input->MAXIT_FOCK; + pSPARC->ExxAcc = pSPARC_Input->ExxAcc; + pSPARC->ExxMemBatch = pSPARC_Input->ExxMemBatch; + pSPARC->EeeAceValState = pSPARC_Input->EeeAceValState; + pSPARC->ExxDivFlag = pSPARC_Input->ExxDivFlag; + pSPARC->ExxMethod = pSPARC_Input->ExxMethod; pSPARC->EXXDownsampling[0] = pSPARC_Input->EXXDownsampling[0]; pSPARC->EXXDownsampling[1] = pSPARC_Input->EXXDownsampling[1]; pSPARC->EXXDownsampling[2] = pSPARC_Input->EXXDownsampling[2]; pSPARC->MINIT_FOCK = pSPARC_Input->MINIT_FOCK; - pSPARC->SQFlag = pSPARC_Input->SQFlag; - pSPARC->SQ_gauss_mem = pSPARC_Input->SQ_gauss_mem; + pSPARC->sqAmbientFlag = pSPARC_Input->sqAmbientFlag; + pSPARC->SQ_highT_hybrid_gauss_mem = pSPARC_Input->SQ_highT_hybrid_gauss_mem; pSPARC->SQ_npl_g = pSPARC_Input->SQ_npl_g; pSPARC->npNdx_SQ = pSPARC_Input->npNdx_SQ; pSPARC->npNdy_SQ = pSPARC_Input->npNdy_SQ; pSPARC->npNdz_SQ = pSPARC_Input->npNdz_SQ; + pSPARC->sqHighTFlag = pSPARC_Input->sqHighTFlag; + pSPARC->OFDFTFlag = pSPARC_Input->OFDFTFlag; for (i = 0; i < 7; i++) pSPARC->PrintPsiFlag[i] = pSPARC_Input->PrintPsiFlag[i]; pSPARC->PrintEnergyDensFlag = pSPARC_Input->PrintEnergyDensFlag; - pSPARC->StandardEigenFlag = pSPARC_Input->StandardEigenFlag; pSPARC->BandStructFlag = pSPARC_Input->BandStructFlag; pSPARC->n_kpt_line = pSPARC_Input->n_kpt_line; pSPARC->kpt_per_line = pSPARC_Input->kpt_per_line; @@ -1331,6 +1360,8 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) { } } pSPARC->densfilecount = pSPARC_Input->densfilecount; + pSPARC->readInitDens = pSPARC_Input->readInitDens; + pSPARC->REFERENCE_CUTOFF_FAC = pSPARC_Input->REFERENCE_CUTOFF_FAC; // double type values pSPARC->range_x = pSPARC_Input->range_x; pSPARC->range_y = pSPARC_Input->range_y; @@ -1404,6 +1435,8 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) { pSPARC->exx_frac = pSPARC_Input->exx_frac; pSPARC->SQ_rcut = pSPARC_Input->SQ_rcut; pSPARC->SQ_tol_occ = pSPARC_Input->SQ_tol_occ; + pSPARC->OFDFT_tol = pSPARC_Input->OFDFT_tol; + pSPARC->OFDFT_lambda = pSPARC_Input->OFDFT_lambda; pSPARC->twist = pSPARC_Input->twist; // char type values @@ -1525,12 +1558,12 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) { pSPARC->Nstates = (int) ((pSPARC->Nelectron / 2) * 1.2 + 5) * pSPARC->Nspinor_eig; } else { if (pSPARC->Nspinor_eig == 1) { - if (pSPARC->Nstates < (pSPARC->Nelectron / 2) && !pSPARC->SQFlag) { + if (pSPARC->Nstates < (pSPARC->Nelectron / 2) && !pSPARC->sqAmbientFlag && !pSPARC->sqHighTFlag) { if (!rank) printf("\nERROR: number of states is less than Nelectron/2!\n"); exit(EXIT_FAILURE); } } else if (pSPARC->Nspinor_eig == 2) { - if (pSPARC->Nstates < pSPARC->Nelectron && !pSPARC->SQFlag) { + if (pSPARC->Nstates < pSPARC->Nelectron && !pSPARC->sqAmbientFlag && !pSPARC->sqHighTFlag) { if (!rank) printf("\nERROR: number of states is less than Nelectron!\n"); exit(EXIT_FAILURE); } @@ -1825,7 +1858,7 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) { double x; for (i = 0; i < pSPARC->n_atom; i++) { x = *(pSPARC->atom_pos+3*i); - if (x < 0 || x > pSPARC->range_x) + if (x < 0 || x >= pSPARC->range_x) { x = fmod(x,pSPARC->range_x); *(pSPARC->atom_pos+3*i) = x + (x<0.0)*pSPARC->range_x; @@ -1848,7 +1881,7 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) { double y; for (i = 0; i < pSPARC->n_atom; i++) { y = *(pSPARC->atom_pos+1+3*i); - if (y < 0 || y > pSPARC->range_y) + if (y < 0 || y >= pSPARC->range_y) { y = fmod(y,pSPARC->range_y); *(pSPARC->atom_pos+1+3*i) = y + (y<0.0)*pSPARC->range_y; @@ -1871,7 +1904,7 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) { double z; for (i = 0; i < pSPARC->n_atom; i++) { z = *(pSPARC->atom_pos+2+3*i); - if (z < 0 || z > pSPARC->range_z) + if (z < 0 || z >= pSPARC->range_z) { z = fmod(z,pSPARC->range_z); *(pSPARC->atom_pos+2+3*i) = z + (z<0.0)*pSPARC->range_z; @@ -2371,6 +2404,9 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) { } } + if (pSPARC->OFDFTFlag == 1 && pSPARC->OFDFT_tol < 0) + pSPARC->OFDFT_tol = 1E-3; + // default Kerker tolerance if (pSPARC->TOL_PRECOND < 0.0) { // kerker tol not provided by user double h_eff = 0.0; @@ -2395,7 +2431,10 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) { // stagers near convergence, consider reducing poisson tolerance further // (e.g. scf_tol*0.01). if (pSPARC->TOL_POISSON < 0.0) { // if poisson tol not provided by user - pSPARC->TOL_POISSON = pSPARC->TOL_SCF * 0.01; + if (pSPARC->OFDFTFlag == 1) + pSPARC->TOL_POISSON = pSPARC->OFDFT_tol * 0.01; + else + pSPARC->TOL_POISSON = pSPARC->TOL_SCF * 0.01; } // default rb tolerance @@ -2404,7 +2443,10 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) { // magnitude smaller than rb tol. While the error in force due to rb // error is roughly the same order as rb tol. if (pSPARC->TOL_PSEUDOCHARGE < 0.0) { // if rb tol not provided by user - pSPARC->TOL_PSEUDOCHARGE = pSPARC->TOL_SCF * 0.001; + if (pSPARC->OFDFTFlag == 1) + pSPARC->TOL_PSEUDOCHARGE = pSPARC->OFDFT_tol * 0.01; + else + pSPARC->TOL_PSEUDOCHARGE = pSPARC->TOL_SCF * 0.001; } // The following will override the user-provided FixRandSeed @@ -2450,6 +2492,7 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) { // calculate the k point and weights (shift in kpt may apply) Calculate_kpoints(pSPARC); } + // flag to indicate if it is a gamma-point calculation pSPARC->isGammaPoint = (int)(pSPARC->Nkpts_sym == 1 && fabs(pSPARC->k1[0]) < TEMP_TOL @@ -2472,64 +2515,93 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) { "Or you can stop using vdW-DF by setting other exchange-correlation functionals.\n" RESET); exit(EXIT_FAILURE); } - if (pSPARC->usefock == 1){ + if (pSPARC->usefock == 1 && pSPARC->ExxMethod == 0){ if (rank == 0) - printf(RED "ERROR: To use hybrid functionals like PBE0 or HF, please turn on MKL or FFTW in makefile!\n" RESET); - exit(EXIT_FAILURE); + printf(RED "WARNING: To use hybrid functionals like PBE0 or HF with FFT way, please turn on MKL or FFTW in makefile!\n" + " Now switch to Kronecker product way.\n" RESET); + pSPARC->ExxMethod = 1; } #endif // #if !defined(USE_MKL) && !defined(USE_FFTW) if (pSPARC->ixc[2]) { - if (pSPARC->SOC_Flag || pSPARC->usefock || pSPARC->SQFlag) { + if (pSPARC->SOC_Flag || pSPARC->usefock || pSPARC->sqAmbientFlag || pSPARC->sqHighTFlag) { if (!rank) printf(RED "ERROR: Spin-orbit coupling, hybrid and SQ are not supported in this version of SCAN implementation.\n" RESET); exit(EXIT_FAILURE); } } -#if !defined(USE_MKL) && !defined(USE_SCALAPACK) - if (pSPARC->usefock == 1 && pSPARC->ACEFlag == 1){ - if (rank == 0) - printf(RED "ERROR: To use hybrid functional with ACE method, please turn on MKL or SCALAPACK in makefile!\n"RESET); - exit(EXIT_FAILURE); - } -#endif // #if defined(USE_MKL) || defined(USE_SCALAPACK) - if (pSPARC->usefock == 1) { - if (pSPARC->SOC_Flag || pSPARC->SQFlag) { + if (pSPARC->SOC_Flag || pSPARC->OFDFTFlag) { if (!rank) - printf(RED "ERROR: Spin-orbit coupling and SQ are not supported in this version of hybrid implementation.\n" RESET); + printf(RED "ERROR: Spin-orbit coupling, OFDFT are not supported in this version of hybrid implementation.\n" RESET); exit(EXIT_FAILURE); } - if (pSPARC->EXXDiv_Flag < 0) { - if (pSPARC->BC > 2) { - #ifdef DEBUG - if (!rank) - printf(RED "For Wire and Slab with hybrid funcitonal, deafults to use auxiliary functioin method.\n" RESET); - #endif - pSPARC->EXXDiv_Flag = 1; + + if (pSPARC->sqAmbientFlag == 1 || pSPARC->sqHighTFlag == 1) { + // nothing now + if (pSPARC->sqHighTFlag == 0) { + if (!rank) { + printf(YEL "ERROR: To run hybrid using SQ method, please turn on SQ_HIGHT_FLAG by using SQ_HIGHT_FLAG: 1 and turn off SQ_AMBIENT_FLAG.\n" RESET); + } + exit(EXIT_FAILURE); + } + } else { + // poisson method + if (pSPARC->ExxMethod < 0) { + pSPARC->ExxMethod = 0; // default FFT way } else { - if (strcmpi(pSPARC->XC,"HSE") == 0) { + if (pSPARC->ExxMethod == 1 && pSPARC->cell_typ != 0) { // kronecker product Lap way + if (!rank) { + printf(YEL "WARNING: KRON method only supports orthogonal cell in this version of hybrid implementation. Changed to FFT method.\n" RESET); + } + pSPARC->ExxMethod = 0; + } + } + // singularity method + if (pSPARC->ExxDivFlag < 0) { + if (pSPARC->BC > 2) { #ifdef DEBUG if (!rank) - printf(RED "For Bulk and Cluster with HSE hybrid funcitonal, deafults to use ERFC method.\n" RESET); + printf(RED "For Wire and Slab with hybrid funcitonal, deafults to use auxiliary functioin method.\n" RESET); #endif - pSPARC->EXXDiv_Flag = 2; + pSPARC->ExxDivFlag = 1; } else { - #ifdef DEBUG - if (!rank) - printf(RED "For Bulk and Cluster with hybrid funcitonal, deafults to use spherical truncation method.\n" RESET); - #endif - pSPARC->EXXDiv_Flag = 0; + if (strcmpi(pSPARC->XC,"HSE") == 0) { + #ifdef DEBUG + if (!rank) + printf(RED "For Bulk and Cluster with HSE hybrid funcitonal, deafults to use ERFC method.\n" RESET); + #endif + pSPARC->ExxDivFlag = 2; + } else { + #ifdef DEBUG + if (!rank) + printf(RED "For Bulk and Cluster with hybrid funcitonal, deafults to use spherical truncation method.\n" RESET); + #endif + pSPARC->ExxDivFlag = 0; + } + } + } else { + if (strcmpi(pSPARC->XC,"HSE") != 0 && pSPARC->ExxDivFlag == 2) { + if (!rank) printf(RED "ERROR: ERFC method could only be used with HSE functional.\n" RESET); + exit(EXIT_FAILURE); } } - } else { - if (strcmpi(pSPARC->XC,"HSE") != 0 && pSPARC->EXXDiv_Flag == 2) { - printf(RED "ERROR: ERFC method could only be used with HSE functional.\n" RESET); - exit(EXIT_FAILURE); + + if (pSPARC->ExxMemBatch < 0) { + // use default ExxMemBatch if it's negative + pSPARC->ExxMemBatch = 20; + } + if (pSPARC->ExxAcc == 1) { + if (pSPARC->EeeAceValState < 0) { + // Use default EeeAceValState if it's negative + pSPARC->EeeAceValState = 3; + } + } else { + pSPARC->EeeAceValState = 0; } } - + if (pSPARC->TOL_FOCK < 0.0) { // TODO: This model is based on the results of 5 tests. Do more tests to improve the robustness. // default FOCK outer loop tolerance based on accuracy_level @@ -2546,52 +2618,28 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) { pSPARC->MAXIT_FOCK = max(1,pSPARC->MAXIT_FOCK); pSPARC->MINIT_FOCK = max(1,pSPARC->MINIT_FOCK); - if (pSPARC->EXXMem_batch < 0) { - // use default EXXMem_batch if it's negative - pSPARC->EXXMem_batch = 0; - } - - // If using ACE operator, only do domain parallelization - if (pSPARC->ACEFlag == 1) { - if (pSPARC->EXXACEVal_state < 0) { - // Use default EXXACEVal_state if it's negative - pSPARC->EXXACEVal_state = 3; - } - } else { - pSPARC->EXXACEVal_state = 0; - } } else { - pSPARC->ACEFlag = 0; - pSPARC->EXXMem_batch = 0; - pSPARC->EXXACEVal_state = 0; - } - - if (pSPARC->SOC_Flag == 1) { - if (pSPARC->SQFlag || pSPARC->usefock || pSPARC->ixc[2]) { - if (rank == 0) - printf(RED "ERROR: SQ, Hybrid functional, SCAN and SQ are not supported in this version of SOC implementation.\n" RESET); - exit(EXIT_FAILURE); - } + pSPARC->ExxAcc = 0; + pSPARC->ExxMemBatch = 0; + pSPARC->EeeAceValState = 0; } - if (pSPARC->spin_typ == 2) { - if (pSPARC->SQFlag || pSPARC->usefock || pSPARC->ixc[2] || pSPARC->CyclixFlag) { + // constraints on SOC + if (pSPARC->SOC_Flag == 1) { + if (pSPARC->usefock || pSPARC->ixc[2] || pSPARC->sqAmbientFlag || pSPARC->sqHighTFlag) { if (rank == 0) - printf(RED "ERROR: SQ, Hybrid functional, SCAN and SQ are not supported in this version of non-collinear implementation.\n" RESET); + printf(RED "ERROR: Hybrid functional, SCAN and SQ are not supported in this version of spin-orbit coupling implementation.\n" RESET); exit(EXIT_FAILURE); } } - if (pSPARC->CyclixFlag == 1) { - if (pSPARC->usefock || pSPARC->SQFlag || pSPARC->ixc[2]) { - if (rank == 0) - printf(RED "ERROR: Hybrid functional, SQ, SCAN are not supported in this version of Cyclix implementation.\n" RESET); + // constraints on SQ + if (pSPARC->sqAmbientFlag == 1 || pSPARC->sqHighTFlag == 1) { + if (pSPARC->sqAmbientFlag == 1 && pSPARC->sqHighTFlag == 1) { + if (!rank) + printf(RED "ERROR: Don't specify both ambient and high-T SQ method at the same time. Please select one by turning the other one off.\n" RESET); exit(EXIT_FAILURE); } - } - - // constraints on SQ - if (pSPARC->SQFlag == 1) { if (pSPARC->BCx || pSPARC->BCy || pSPARC->BCz) { if (!rank) printf(RED "ERROR: SQ method only supports periodic boundary conditions.\n" RESET); @@ -2602,9 +2650,19 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) { printf(RED "ERROR: SQ method only supports orthogonal systems in this version.\n" RESET); exit(EXIT_FAILURE); } - if (pSPARC->isGammaPoint != 1 || pSPARC->spin_typ != 0) { + if (pSPARC->isGammaPoint != 1 && pSPARC->spin_typ == 2) { if (rank == 0) - printf(RED "ERROR: Polarized calculation and Kpoint options are not supported in this version of SQ implementation.\n" RESET); + printf(RED "ERROR: Kpoint and Non-collinear spin are not supported in the SQ method.\n" RESET); + exit(EXIT_FAILURE); + } + if (pSPARC->spin_typ == 1 && pSPARC->usefock) { + if (rank == 0) + printf(RED "ERROR: Spin-polarized calculation of hybrid functional is not supported.\n" RESET); + exit(EXIT_FAILURE); + } + if (pSPARC->spin_typ == 1 && pSPARC->sqHighTFlag == 1) { + if (rank == 0) + printf(RED "ERROR: Spin-polarized calculation at high-T is not supported.\n" RESET); exit(EXIT_FAILURE); } if (pSPARC_Input->Nstates != -1) { @@ -2612,10 +2670,9 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) { printf(RED "ERROR: NSTATES is not vaild in SQ method.\n" RESET); exit(EXIT_FAILURE); } - - if (pSPARC->SOC_Flag || pSPARC->usefock || pSPARC->ixc[2]) { + if (pSPARC->SOC_Flag || pSPARC->ixc[2]) { if (!rank) - printf(RED "ERROR: Hybrid functional, spin-orbit coupling, and SCAN are not supported in this version of SQ implementation." RESET); + printf(RED "ERROR: spin-orbit coupling, and SCAN are not supported in this version of SQ implementation.\n" RESET); exit(EXIT_FAILURE); } if (pSPARC->SQ_rcut < 0) { @@ -2623,13 +2680,11 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) { printf(RED "ERROR: SQ_RCUT must be provided when SQ method is turned on.\n" RESET); exit(EXIT_FAILURE); } - if (pSPARC->SQ_npl_g <= 0) { if (!rank) printf(RED "ERROR: SQ_NPL_G must be provided a positive integer when Gauss Quadrature method is turned on in SQ method.\n" RESET); exit(EXIT_FAILURE); } - if (pSPARC->PrintEigenFlag > 0) { if (!rank) printf(RED "ERROR: PRINT_EIGEN is not valid in SQ method.\n" RESET); @@ -2638,9 +2693,71 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) { pSPARC->SQ_correction = 0; // The correction term in energy and forces hasn't been implemented in this version. } + if (pSPARC->OFDFTFlag == 1) { + if (pSPARC->BCx || pSPARC->BCy || pSPARC->BCz) { + if (!rank) + printf(RED "ERROR: Current implementation of OFDFT only supports periodic boundary conditions.\n" RESET); + exit(EXIT_FAILURE); + } + if (pSPARC->isGammaPoint != 1 || pSPARC->spin_typ != 0) { + if (rank == 0) + printf(RED "ERROR: Polarized calculation and Kpoint options are not supported in this version of OFDFT implementation.\n" RESET); + exit(EXIT_FAILURE); + } + if (pSPARC_Input->Nstates != -1) { + if (rank == 0) + printf(RED "ERROR: NSTATES is not vaild in OFDFT method.\n" RESET); + exit(EXIT_FAILURE); + } + if (pSPARC->PrintEigenFlag > 0) { + if (!rank) + printf(RED "ERROR: PRINT_EIGEN is not valid in OFDFT method.\n" RESET); + exit(EXIT_FAILURE); + } + if (pSPARC->Calc_pres || pSPARC->Calc_stress) { + if (rank == 0) + printf(RED "ERROR: Stress and pressure calculation are not supported in this version of OFDFT implementation.\n" RESET); + exit(EXIT_FAILURE); + } + if (fabs(pSPARC_Input->TOL_SCF + 1) > TEMP_TOL || (pSPARC_Input->ChebDegree + 1)) { + if (!rank) + printf(RED "ERROR: TOL_SCF and CHEB_DEGREE are not valid in OFDFT.\n" RESET); + exit(EXIT_FAILURE); + } + if (pSPARC->usefock || pSPARC->ixc[2] || pSPARC->SOC_Flag) { + if (!rank) + printf(RED "ERROR: hybrid, SCAN and Spin-orbit coupling are not supported in this version of OFDFT implementation.\n" RESET); + exit(EXIT_FAILURE); + } + } + + if (pSPARC->SOC_Flag == 1) { + if (pSPARC->sqAmbientFlag || pSPARC->sqHighTFlag || pSPARC->usefock || pSPARC->ixc[2] || pSPARC->OFDFTFlag) { + if (rank == 0) + printf(RED "ERROR: SQ, Hybrid functional, SCAN, SQ3, CS, OFDFT, and SQ are not supported in this version of SOC implementation.\n" RESET); + exit(EXIT_FAILURE); + } + } + + if (pSPARC->spin_typ == 2) { + if (pSPARC->sqAmbientFlag || pSPARC->sqHighTFlag || pSPARC->usefock || pSPARC->ixc[2] || pSPARC->CyclixFlag || pSPARC->OFDFTFlag) { + if (rank == 0) + printf(RED "ERROR: SQ, Hybrid functional, SCAN, SQ3, CS, OFDFT and SQ are not supported in this version of non-collinear implementation.\n" RESET); + exit(EXIT_FAILURE); + } + } + + if (pSPARC->CyclixFlag == 1) { + if (pSPARC->usefock || pSPARC->sqAmbientFlag || pSPARC->sqHighTFlag || pSPARC->OFDFTFlag || pSPARC->ixc[2]) { + if (rank == 0) + printf(RED "ERROR: Hybrid functional, SQ, SQ3, CS, OFDFT, SCAN are not supported in this version of Cyclix implementation.\n" RESET); + exit(EXIT_FAILURE); + } + } + if (pSPARC->PrintPsiFlag[0] == 1 && pSPARC->PrintPsiFlag[1] < 0) { pSPARC->PrintPsiFlag[1] = 0; pSPARC->PrintPsiFlag[2] = pSPARC->Nspin-1; // spin start/end index - pSPARC->PrintPsiFlag[3] = 0; pSPARC->PrintPsiFlag[4] = pSPARC->Nkpts-1; // k-point start/end index + pSPARC->PrintPsiFlag[3] = 0; pSPARC->PrintPsiFlag[4] = pSPARC->Nkpts_sym-1; // k-point start/end index pSPARC->PrintPsiFlag[5] = 0; pSPARC->PrintPsiFlag[6] = pSPARC->Nstates-1; // band start/end index } @@ -2702,6 +2819,10 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) { } } } + + if (pSPARC->REFERENCE_CUTOFF_FAC > 0) { + pSPARC->REFERENCE_CUTOFF = max(max(pSPARC->delta_x, pSPARC->delta_y), pSPARC->delta_z) * pSPARC->REFERENCE_CUTOFF_FAC; + } } @@ -2713,45 +2834,10 @@ double estimate_memory(const SPARC_OBJ *pSPARC) { MPI_Comm_rank(MPI_COMM_WORLD, &rank); MPI_Comm_size(MPI_COMM_WORLD, &nproc); - if (pSPARC->SQFlag == 1) { - SQ_OBJ *pSQ = pSPARC->pSQ; - // TODO: add accurate memory estimation - double mem_PR, mem_Rcut, mem_phi, mem_chi; - mem_PR = (double) sizeof(double) * pSQ->DMnd_PR * nproc; - mem_Rcut = 0; - mem_phi = (double) sizeof(double) * pSPARC->Nd_d * (6+pSPARC->SQ_npl_g*2+1) * nproc; - mem_chi = (double) sizeof(double) * pSPARC->Nd_d * pSQ->Nd_loc * 0.3 * nproc; - if (pSPARC->SQ_gauss_mem == 1) { // save vectors for all FD nodes - mem_Rcut += (double) sizeof(double) * pSPARC->Nd_d * pSQ->Nd_loc * pSPARC->SQ_npl_g * nproc; - mem_phi += (double) sizeof(double) * pSPARC->Nd_d * pSPARC->SQ_npl_g * pSPARC->SQ_npl_g * nproc; - } else { - mem_Rcut += (double) sizeof(double) * pSQ->Nd_loc * pSPARC->SQ_npl_g * nproc; - } - - double memory_usage = 0.0; - memory_usage = mem_PR + mem_Rcut + mem_phi + mem_chi; - - #ifdef DEBUG - if (rank == 0) { - char mem_str[32]; - printf("----------------------\n"); - printf("Estimated memory usage\n"); - formatBytes(memory_usage, 32, mem_str); - printf("Total: %s\n", mem_str); - formatBytes(mem_PR, 32, mem_str); - printf("Vectors in P.R. domain : %s\n", mem_str); - formatBytes(mem_Rcut, 32, mem_str); - printf("Vectors in Rcut domain : %s\n", mem_str); - formatBytes(mem_phi, 32, mem_str); - printf("Vectors in phi domain : %s\n", mem_str); - formatBytes(mem_chi, 32, mem_str); - printf("All saved nonlocal projectors: %s\n", mem_str); - printf("----------------------------------------------\n"); - formatBytes(memory_usage/nproc,32,mem_str); - printf("Estimated memory usage per processor: %s\n",mem_str); - } - #endif - return memory_usage; + if (pSPARC->sqAmbientFlag == 1) { + return memory_estimation_SQ(pSPARC); + } else if (pSPARC->sqHighTFlag == 1) { + return memory_estimation_SQ_highT(pSPARC); } int Nd = pSPARC->Nd; int Ns = pSPARC->Nstates; @@ -3470,7 +3556,7 @@ void write_output_init(SPARC_OBJ *pSPARC) { } fprintf(output_fp,"***************************************************************************\n"); - fprintf(output_fp,"* SPARC (version September 05, 2024) *\n"); + fprintf(output_fp,"* SPARC (version Sept 30, 2024) *\n"); fprintf(output_fp,"* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech *\n"); fprintf(output_fp,"* Distributed under GNU General Public License 3 (GPL) *\n"); fprintf(output_fp,"* Start time: %s *\n",c_time_str); @@ -3495,7 +3581,7 @@ void write_output_init(SPARC_OBJ *pSPARC) { } } print_orthogonal_warning(pSPARC, output_fp); - + if(pSPARC->cell_typ > 20 && pSPARC->cell_typ < 30) fprintf(output_fp,"TWIST_ANGLE: %f \n",pSPARC->twist); fprintf(output_fp,"FD_GRID: %d %d %d\n",pSPARC->numIntervals_x,pSPARC->numIntervals_y,pSPARC->numIntervals_z); @@ -3511,7 +3597,7 @@ void write_output_init(SPARC_OBJ *pSPARC) { fprintf(output_fp," %s", pSPARC->BCz == 0 ? "P" : "D"); } fprintf(output_fp,"\n"); - if (pSPARC->BC>1 && !pSPARC->SQFlag) { + if (pSPARC->BC>1 && !pSPARC->sqAmbientFlag && !pSPARC->sqHighTFlag) { fprintf(output_fp,"KPOINT_GRID: %d %d %d\n",pSPARC->Kx,pSPARC->Ky,pSPARC->Kz); fprintf(output_fp,"KPOINT_SHIFT: %.15g %.15g %.15g\n",pSPARC->kptshift[0],pSPARC->kptshift[1],pSPARC->kptshift[2]); } @@ -3531,16 +3617,23 @@ void write_output_init(SPARC_OBJ *pSPARC) { fprintf(output_fp,"EXX_RANGE_FOCK: %.6f\n", pSPARC->hyb_range_fock); fprintf(output_fp,"EXX_RANGE_PBE: %.6f\n", pSPARC->hyb_range_pbe); } - if (pSPARC->SQFlag == 1) { - fprintf(output_fp,"SQ_FLAG: %d\n", pSPARC->SQFlag); + if (pSPARC->sqAmbientFlag == 1 || pSPARC->sqHighTFlag == 1) { + if (pSPARC->sqAmbientFlag) fprintf(output_fp,"SQ_AMBIENT_FLAG: %d\n", pSPARC->sqAmbientFlag); + if (pSPARC->sqHighTFlag) fprintf(output_fp,"SQ_HIGHT_FLAG: %d\n", pSPARC->sqHighTFlag); fprintf(output_fp,"SQ_RCUT: %.10g\n", pSPARC->SQ_rcut); fprintf(output_fp,"SQ_NPL_G: %d\n", pSPARC->SQ_npl_g); - if (pSPARC->SQ_gauss_mem == 1) { - fprintf(output_fp,"SQ_GAUSS_MEM: HIGH\n"); - } else { - fprintf(output_fp,"SQ_GAUSS_MEM: LOW\n"); - } + if (pSPARC->usefock) { + if (pSPARC->SQ_highT_hybrid_gauss_mem == 1) { + fprintf(output_fp,"SQ_HIGHT_GAUSS_HYBRID_MEM: HIGH\n"); + } else { + fprintf(output_fp,"SQ_HIGHT_GAUSS_HYBRID_MEM: LOW\n"); + } + } fprintf(output_fp,"SQ_TOL_OCC: %.2E\n", pSPARC->SQ_tol_occ); + } else if (pSPARC->OFDFTFlag == 1) { + fprintf(output_fp,"OFDFT_FLAG: %d\n",pSPARC->OFDFTFlag); + fprintf(output_fp,"TOL_OFDFT: %.2E\n",pSPARC->OFDFT_tol); + fprintf(output_fp,"OFDFT_LAMBDA: %.6g\n",pSPARC->OFDFT_lambda); } else { fprintf(output_fp,"NSTATES: %d\n",pSPARC->Nstates); // this should depend on temperature and preconditoner used @@ -3552,8 +3645,27 @@ void write_output_init(SPARC_OBJ *pSPARC) { fprintf(output_fp,"CHEFSI_OPTMZ: %d\n",pSPARC->CheFSI_Optmz); } fprintf(output_fp,"CHEFSI_BOUND_FLAG: %d\n",pSPARC->chefsibound_flag); + if (pSPARC->usefock == 1){ + if (pSPARC->ExxDivFlag == 0) { + fprintf(output_fp,"EXX_DIVERGENCE: SPHERICAL\n"); + } else if (pSPARC->ExxDivFlag == 1) { + fprintf(output_fp,"EXX_DIVERGENCE: AUXILIARY\n"); + } else if (pSPARC->ExxDivFlag == 2) { + fprintf(output_fp,"EXX_DIVERGENCE: ERFC\n"); + } + if (pSPARC->ExxMethod == 0) { + fprintf(output_fp,"EXX_METHOD: FFT\n"); + } else if (pSPARC->ExxMethod == 1) { + fprintf(output_fp,"EXX_METHOD: KRON\n"); + } + fprintf(output_fp,"EXX_MEM: %d\n", pSPARC->ExxMemBatch); + if (pSPARC->ExxAcc == 1) { + fprintf(output_fp,"EXX_ACE_VALENCE_STATES: %d\n", pSPARC->EeeAceValState); + } + fprintf(output_fp,"EXX_DOWNSAMPLING: %d %d %d\n",pSPARC->EXXDownsampling[0] + ,pSPARC->EXXDownsampling[1],pSPARC->EXXDownsampling[2]); + } } - if (pSPARC->RelaxFlag >= 1) { fprintf(output_fp,"RELAX_FLAG: %d\n",pSPARC->RelaxFlag); } @@ -3651,6 +3763,14 @@ void write_output_init(SPARC_OBJ *pSPARC) { fprintf(output_fp,"TOL_POISSON: %.2E\n",pSPARC->TOL_POISSON); fprintf(output_fp,"TOL_LANCZOS: %.2E\n",pSPARC->TOL_LANCZOS); fprintf(output_fp,"TOL_PSEUDOCHARGE: %.2E\n",pSPARC->TOL_PSEUDOCHARGE); + if (pSPARC->usefock == 1) { + fprintf(output_fp,"EXX_ACC: %d\n",pSPARC->ExxAcc); + fprintf(output_fp,"EXX_FRAC: %.5g\n",pSPARC->exx_frac); + fprintf(output_fp,"TOL_FOCK: %.2E\n",pSPARC->TOL_FOCK); + fprintf(output_fp,"TOL_SCF_INIT: %.2E\n",pSPARC->TOL_SCF_INIT); + fprintf(output_fp,"MAXIT_FOCK: %d\n",pSPARC->MAXIT_FOCK); + fprintf(output_fp,"MINIT_FOCK: %d\n",pSPARC->MINIT_FOCK); + } if (pSPARC->MixingVariable == 0) { fprintf(output_fp,"MIXING_VARIABLE: density\n"); } else if (pSPARC->MixingVariable == 1) { @@ -3689,8 +3809,8 @@ void write_output_init(SPARC_OBJ *pSPARC) { if (L_diag > 20.0 && pSPARC->MixingPrecond == 0) { fprintf(output_fp, "WARNING: the preconditioner for SCF has been turned off, this \n" - "#might lead to slow SCF convergence. To specify SCF preconditioner, \n" - "#use 'MIXING_PRECOND' in the .inpt file\n"); + "might lead to slow SCF convergence. To specify SCF preconditioner, \n" + "use 'MIXING_PRECOND' in the .inpt file\n"); } } @@ -3731,6 +3851,8 @@ void write_output_init(SPARC_OBJ *pSPARC) { fprintf(output_fp,"MIXING_HISTORY: %d\n",pSPARC->MixingHistory); fprintf(output_fp,"PULAY_FREQUENCY: %d\n",pSPARC->PulayFrequency); fprintf(output_fp,"PULAY_RESTART: %d\n",pSPARC->PulayRestartFlag); + if (pSPARC->REFERENCE_CUTOFF_FAC > 0) + fprintf(output_fp,"REFERENCE_CUTOFF_FAC: %d\n",pSPARC->REFERENCE_CUTOFF_FAC); fprintf(output_fp,"REFERENCE_CUTOFF: %.10g\n",pSPARC->REFERENCE_CUTOFF); fprintf(output_fp,"RHO_TRIGGER: %d\n",pSPARC->rhoTrigger); fprintf(output_fp,"NUM_CHEFSI: %d\n",pSPARC->Nchefsi); @@ -3809,30 +3931,7 @@ void write_output_init(SPARC_OBJ *pSPARC) { fprintf(output_fp,"RELAX_MAXDILAT: %.2E\n",pSPARC->max_dilatation); fprintf(output_fp,"PRINT_RELAXOUT: %d\n",pSPARC->PrintRelaxout); } - if (pSPARC->usefock == 1){ - fprintf(output_fp,"EXX_FRAC: %.5g\n",pSPARC->exx_frac); - fprintf(output_fp,"TOL_FOCK: %.2E\n",pSPARC->TOL_FOCK); - fprintf(output_fp,"TOL_SCF_INIT: %.2E\n",pSPARC->TOL_SCF_INIT); - fprintf(output_fp,"MAXIT_FOCK: %d\n",pSPARC->MAXIT_FOCK); - fprintf(output_fp,"MINIT_FOCK: %d\n",pSPARC->MINIT_FOCK); - if (pSPARC->EXXMeth_Flag == 0) - fprintf(output_fp,"EXX_METHOD: FOURIER_SPACE\n"); - else - fprintf(output_fp,"EXX_METHOD: REAL_SPACE\n"); - if (pSPARC->EXXDiv_Flag == 0) - fprintf(output_fp,"EXX_DIVERGENCE: SPHERICAL\n"); - else if (pSPARC->EXXDiv_Flag == 1) - fprintf(output_fp,"EXX_DIVERGENCE: AUXILIARY\n"); - else if (pSPARC->EXXDiv_Flag == 2) - fprintf(output_fp,"EXX_DIVERGENCE: ERFC\n"); - fprintf(output_fp,"EXX_MEM: %d\n", pSPARC->EXXMem_batch); - fprintf(output_fp,"ACE_FLAG: %d\n",pSPARC->ACEFlag); - if (pSPARC->ACEFlag == 1) { - fprintf(output_fp,"EXX_ACE_VALENCE_STATES: %d\n", pSPARC->EXXACEVal_state); - } - fprintf(output_fp,"EXX_DOWNSAMPLING: %d %d %d\n",pSPARC->EXXDownsampling[0] - ,pSPARC->EXXDownsampling[1],pSPARC->EXXDownsampling[2]); - } + if (pSPARC->d3Flag == 1) { fprintf(output_fp,"D3_FLAG: %d\n",pSPARC->d3Flag); fprintf(output_fp,"D3_RTHR: %.15G\n",pSPARC->d3Rthr); @@ -3853,6 +3952,16 @@ void write_output_init(SPARC_OBJ *pSPARC) { fprintf(output_fp, "%lf %lf %lf\n", pSPARC->kredx[i], pSPARC->kredy[i], pSPARC->kredz[i]); } } + if (pSPARC->readInitDens) { + fprintf(output_fp,"READ_INIT_DENS: %d\n",pSPARC->readInitDens); + fprintf(output_fp, "INPUT_DENS_FILE: "); + fprintf(output_fp, "%s ", pSPARC->InDensTCubFilename); + if (pSPARC->densfilecount > 1) { + fprintf(output_fp, "%s ", pSPARC->InDensUCubFilename); + fprintf(output_fp, "%s ", pSPARC->InDensDCubFilename); + } + } + fprintf(output_fp,"OUTPUT_FILE: %s\n",pSPARC->filename_out); fprintf(output_fp,"***************************************************************************\n"); @@ -3874,9 +3983,12 @@ void write_output_init(SPARC_OBJ *pSPARC) { fprintf(output_fp,"***************************************************************************\n"); fprintf(output_fp," Parallelization \n"); fprintf(output_fp,"***************************************************************************\n"); - if (pSPARC->SQFlag == 1) { + if (pSPARC->sqAmbientFlag == 1 || pSPARC->sqHighTFlag == 1) { + fprintf(output_fp,"NP_SPIN_PARAL: %d\n",pSPARC->npspin); fprintf(output_fp,"NP_DOMAIN_SQ_PARAL: %d %d %d\n",pSPARC->npNdx_SQ,pSPARC->npNdy_SQ,pSPARC->npNdz_SQ); fprintf(output_fp,"NP_DOMAIN_PHI_PARAL: %d %d %d\n",pSPARC->npNdx_phi,pSPARC->npNdy_phi,pSPARC->npNdz_phi); + } else if (pSPARC->OFDFTFlag == 1) { + fprintf(output_fp,"NP_DOMAIN_PHI_PARAL: %d %d %d\n",pSPARC->npNdx_phi,pSPARC->npNdy_phi,pSPARC->npNdz_phi); } else { if (pSPARC->num_node || pSPARC->num_cpu_per_node || pSPARC->num_acc_per_node) { fprintf(output_fp,"# Command line arguments: "); @@ -3966,9 +4078,9 @@ void write_output_init(SPARC_OBJ *pSPARC) { fprintf(output_fp,"Estimated total memory usage : %s\n",mem_str); formatBytes(pSPARC->memory_usage/nproc,32,mem_str); fprintf(output_fp,"Estimated memory per processor : %s\n",mem_str); - if (pSPARC->isRbOut[0] || pSPARC->isRbOut[1] || pSPARC->isRbOut[2]) { - fprintf(output_fp, "WARNING: Atoms are too close to boundary for b calculation.\n"); - } + // if (pSPARC->isRbOut[0] || pSPARC->isRbOut[1] || pSPARC->isRbOut[2]) { + // fprintf(output_fp, "WARNING: Atoms are too close to boundary for b calculation.\n"); + // } fclose(output_fp); @@ -4004,15 +4116,11 @@ void write_output_init(SPARC_OBJ *pSPARC) { void print_orthogonal_warning(SPARC_OBJ *pSPARC, FILE *output_fp) { - printf("here\ncell_typ %d\n", pSPARC->cell_typ); if (pSPARC->cell_typ == 0 || pSPARC->cell_typ >= 20) return; - printf("lapcT %.3e, %.3e, %.3e\n", pSPARC->lapcT[1], pSPARC->lapcT[2], pSPARC->lapcT[5]); if(fabs(pSPARC->lapcT[1]) > TEMP_TOL || fabs(pSPARC->lapcT[2]) > TEMP_TOL || fabs(pSPARC->lapcT[5]) > TEMP_TOL) return; - printf("here\n"); fprintf(output_fp,"WARNING: This system is cuboidal. To get the best performance, please align the lattice vectors onto standard cartesian coordinate.\n"); } - /** * @brief Create MPI struct type SPARC_INPUT_MPI for broadcasting. */ @@ -4042,7 +4150,8 @@ void SPARC_Input_MPI_create(MPI_Datatype *pSPARC_INPUT_MPI) { MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, - MPI_INT, MPI_INT, MPI_INT, /* int array */ + MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, + MPI_INT, MPI_INT, MPI_INT, /* int array */ MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, @@ -4059,7 +4168,7 @@ void SPARC_Input_MPI_create(MPI_Datatype *pSPARC_INPUT_MPI) { MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, - MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, + MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_CHAR, MPI_CHAR, MPI_CHAR, MPI_CHAR, MPI_CHAR, MPI_CHAR, MPI_CHAR, MPI_CHAR, MPI_CHAR, MPI_CHAR, MPI_CHAR}; @@ -4086,7 +4195,8 @@ void SPARC_Input_MPI_create(MPI_Datatype *pSPARC_INPUT_MPI) { 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, - 1, 1, 1,/* int */ + 1, 1, 1, 1, 1, + 1, 1, 1, /* int */ 9, 3, L_QMASS, L_kpoint, L_kpoint, L_kpoint, 6, /* double array */ 1, 1, 1, 1, 1, @@ -4102,7 +4212,7 @@ void SPARC_Input_MPI_create(MPI_Datatype *pSPARC_INPUT_MPI) { 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, - 1, 1, 1, /* double */ + 1, /* double */ 32, 32, 32, L_STRING, L_STRING, /* char */ L_STRING, L_STRING, L_STRING, L_STRING, L_STRING, L_STRING}; @@ -4191,22 +4301,25 @@ void SPARC_Input_MPI_create(MPI_Datatype *pSPARC_INPUT_MPI) { MPI_Get_address(&sparc_input_tmp.Calc_stress, addr + i++); MPI_Get_address(&sparc_input_tmp.Calc_pres, addr + i++); MPI_Get_address(&sparc_input_tmp.Poisson_solver, addr + i++); + MPI_Get_address(&sparc_input_tmp.StandardEigenFlag, addr + i++); MPI_Get_address(&sparc_input_tmp.d3Flag, addr + i++); - MPI_Get_address(&sparc_input_tmp.NPT_NHnnos, addr + i++); + MPI_Get_address(&sparc_input_tmp.NPT_NHnnos, addr + i++); MPI_Get_address(&sparc_input_tmp.NPTconstraintFlag, addr + i++); - MPI_Get_address(&sparc_input_tmp.MAXIT_FOCK, addr + i++); - MPI_Get_address(&sparc_input_tmp.EXXMeth_Flag, addr + i++); - MPI_Get_address(&sparc_input_tmp.ACEFlag, addr + i++); - MPI_Get_address(&sparc_input_tmp.EXXMem_batch, addr + i++); - MPI_Get_address(&sparc_input_tmp.EXXACEVal_state, addr + i++); - MPI_Get_address(&sparc_input_tmp.EXXDiv_Flag, addr + i++); + MPI_Get_address(&sparc_input_tmp.MAXIT_FOCK, addr + i++); + MPI_Get_address(&sparc_input_tmp.ExxAcc, addr + i++); + MPI_Get_address(&sparc_input_tmp.ExxMemBatch, addr + i++); + MPI_Get_address(&sparc_input_tmp.EeeAceValState, addr + i++); + MPI_Get_address(&sparc_input_tmp.ExxDivFlag, addr + i++); + MPI_Get_address(&sparc_input_tmp.ExxMethod, addr + i++); MPI_Get_address(&sparc_input_tmp.MINIT_FOCK, addr + i++); - MPI_Get_address(&sparc_input_tmp.SQFlag, addr + i++); - MPI_Get_address(&sparc_input_tmp.SQ_gauss_mem, addr + i++); - MPI_Get_address(&sparc_input_tmp.SQ_npl_g, addr + i++); + MPI_Get_address(&sparc_input_tmp.sqAmbientFlag, addr + i++); + MPI_Get_address(&sparc_input_tmp.SQ_highT_hybrid_gauss_mem, addr + i++); + MPI_Get_address(&sparc_input_tmp.SQ_npl_g, addr + i++); MPI_Get_address(&sparc_input_tmp.npNdx_SQ, addr + i++); MPI_Get_address(&sparc_input_tmp.npNdy_SQ, addr + i++); MPI_Get_address(&sparc_input_tmp.npNdz_SQ, addr + i++); + MPI_Get_address(&sparc_input_tmp.sqHighTFlag, addr + i++); + MPI_Get_address(&sparc_input_tmp.OFDFTFlag, addr + i++); MPI_Get_address(&sparc_input_tmp.PrintEnergyDensFlag, addr + i++); MPI_Get_address(&sparc_input_tmp.eig_paral_maxnp, addr + i++); MPI_Get_address(&sparc_input_tmp.StandardEigenFlag, addr + i++); @@ -4214,7 +4327,7 @@ void SPARC_Input_MPI_create(MPI_Datatype *pSPARC_INPUT_MPI) { MPI_Get_address(&sparc_input_tmp.BandStructFlag, addr + i++); MPI_Get_address(&sparc_input_tmp.kpt_per_line, addr + i++); MPI_Get_address(&sparc_input_tmp.densfilecount, addr + i++); - + MPI_Get_address(&sparc_input_tmp.readInitDens, addr + i++); MPI_Get_address(&sparc_input_tmp.if_sparsify_before_train, addr + i++); MPI_Get_address(&sparc_input_tmp.begin_train_steps, addr + i++); MPI_Get_address(&sparc_input_tmp.if_atom_data_available, addr + i++); @@ -4230,6 +4343,7 @@ void SPARC_Input_MPI_create(MPI_Datatype *pSPARC_INPUT_MPI) { MPI_Get_address(&sparc_input_tmp.mlff_pressure_train_flag, addr + i++); MPI_Get_address(&sparc_input_tmp.N_rgrid_MLFF, addr + i++); MPI_Get_address(&sparc_input_tmp.MLFF_DFT_fq, addr + i++); + MPI_Get_address(&sparc_input_tmp.REFERENCE_CUTOFF_FAC, addr + i++); // double array type MPI_Get_address(&sparc_input_tmp.LatVec, addr + i++); @@ -4298,6 +4412,8 @@ void SPARC_Input_MPI_create(MPI_Datatype *pSPARC_INPUT_MPI) { MPI_Get_address(&sparc_input_tmp.exx_frac, addr + i++); MPI_Get_address(&sparc_input_tmp.SQ_rcut, addr + i++); MPI_Get_address(&sparc_input_tmp.SQ_tol_occ, addr + i++); + MPI_Get_address(&sparc_input_tmp.OFDFT_tol, addr + i++); + MPI_Get_address(&sparc_input_tmp.OFDFT_lambda, addr + i++); MPI_Get_address(&sparc_input_tmp.twist, addr + i++); MPI_Get_address(&sparc_input_tmp.radial_min, addr + i++); diff --git a/src/kroneckerLaplacian.c b/src/kroneckerLaplacian.c new file mode 100644 index 00000000..94a7b98e --- /dev/null +++ b/src/kroneckerLaplacian.c @@ -0,0 +1,592 @@ +#include +#include +#include +#include +#include +#include +#include +/* BLAS and LAPACK routines */ +#ifdef USE_MKL + #define MKL_Complex16 double _Complex + #include +#else + #include + #include +#endif +/* ScaLAPACK routines */ +#ifdef USE_MKL + #include "blacs.h" // Cblacs_* + #include + #include + #include +#endif +#ifdef USE_SCALAPACK + #include "blacs.h" // Cblacs_* + #include "scalapack.h" // ScaLAPACK functions +#endif + +#include "isddft.h" +#include "kroneckerLaplacian.h" + +#define TEMP_TOL 1e-12 +#define max(x,y) (((x) > (y)) ? (x) : (y)) +#define min(x,y) (((x) > (y)) ? (y) : (x)) + + +/** + * @brief initialize matrices and eigenvalues for Laplacian using kronecker product + */ +void init_kron_Lap(SPARC_OBJ *pSPARC, int Nx, int Ny, int Nz, + int BCx, int BCy, int BCz, double k1, double k2, double k3, int isGammaPoint, KRON_LAP *kron_lap) +{ + kron_lap->Nx = Nx; + kron_lap->Ny = Ny; + kron_lap->Nz = Nz; + kron_lap->isGammaPoint = isGammaPoint; + + int Nd = kron_lap->Nd = Nx * Ny * Nz; + int FDn = pSPARC->order / 2; + if (kron_lap->isGammaPoint) { + kron_lap->Vx = (double *) malloc(Nx*Nx * sizeof(double)); + kron_lap->Vy = (double *) malloc(Ny*Ny * sizeof(double)); + kron_lap->Vz = (double *) malloc(Nz*Nz * sizeof(double)); + assert(kron_lap->Vx != NULL && kron_lap->Vy != NULL && kron_lap->Vz != NULL); + } else { + kron_lap->Vx_kpt = (double _Complex *) malloc(Nx*Nx * sizeof(double _Complex)); + kron_lap->Vy_kpt = (double _Complex *) malloc(Ny*Ny * sizeof(double _Complex)); + kron_lap->Vz_kpt = (double _Complex *) malloc(Nz*Nz * sizeof(double _Complex)); + kron_lap->VyH_kpt = (double _Complex *) malloc(Ny*Ny * sizeof(double _Complex)); + kron_lap->VzH_kpt = (double _Complex *) malloc(Nz*Nz * sizeof(double _Complex)); + assert(kron_lap->Vx_kpt != NULL && kron_lap->Vy_kpt != NULL && kron_lap->Vz_kpt != NULL + && kron_lap->VyH_kpt != NULL && kron_lap->VzH_kpt != NULL); + } + double *lambda_x = (double *) malloc(Nx * sizeof(double)); + double *lambda_y = (double *) malloc(Ny * sizeof(double)); + double *lambda_z = (double *) malloc(Nz * sizeof(double)); + kron_lap->eig = (double *) calloc(sizeof(double), Nd); + kron_lap->inv_eig = (double *) calloc(sizeof(double), Nd); + assert(lambda_x != NULL && lambda_y != NULL && lambda_z != NULL && kron_lap->eig != NULL && kron_lap->inv_eig != NULL); + + if (kron_lap->isGammaPoint) { + if (BCx == 1) + Lap_1D_D_EigenDecomp(Nx, FDn, pSPARC->D2_stencil_coeffs_x, kron_lap->Vx, lambda_x); + else + Lap_1D_P_EigenDecomp(Nx, FDn, pSPARC->D2_stencil_coeffs_x, kron_lap->Vx, lambda_x); + } else { + double _Complex phase_fac = cos(k1*pSPARC->range_x) + I * sin(k1*pSPARC->range_x); + Lap_1D_P_EigenDecomp_complex(Nx, FDn, pSPARC->D2_stencil_coeffs_x, kron_lap->Vx_kpt, lambda_x, phase_fac); + } + + if (kron_lap->isGammaPoint) { + if (BCy == 1) + Lap_1D_D_EigenDecomp(Ny, FDn, pSPARC->D2_stencil_coeffs_y, kron_lap->Vy, lambda_y); + else + Lap_1D_P_EigenDecomp(Ny, FDn, pSPARC->D2_stencil_coeffs_y, kron_lap->Vy, lambda_y); + } else { + double _Complex phase_fac = cos(k2*pSPARC->range_y) + I * sin(k2*pSPARC->range_y); + Lap_1D_P_EigenDecomp_complex(Ny, FDn, pSPARC->D2_stencil_coeffs_y, kron_lap->Vy_kpt, lambda_y, phase_fac); + for (int i = 0; i < Ny*Ny; i++) kron_lap->VyH_kpt[i] = conj(kron_lap->Vy_kpt[i]); + } + + if (kron_lap->isGammaPoint) { + if (BCz == 1) + Lap_1D_D_EigenDecomp(Nz, FDn, pSPARC->D2_stencil_coeffs_z, kron_lap->Vz, lambda_z); + else + Lap_1D_P_EigenDecomp(Nz, FDn, pSPARC->D2_stencil_coeffs_z, kron_lap->Vz, lambda_z); + } else { + double _Complex phase_fac = cos(k3*pSPARC->range_z) + I * sin(k3*pSPARC->range_z); + Lap_1D_P_EigenDecomp_complex(Nz, FDn, pSPARC->D2_stencil_coeffs_z, kron_lap->Vz_kpt, lambda_z, phase_fac); + for (int i = 0; i < Nz*Nz; i++) kron_lap->VzH_kpt[i] = conj(kron_lap->Vz_kpt[i]); + } + + eigval_Lap_3D(Nx, lambda_x, Ny, lambda_y, Nz, lambda_z, kron_lap->eig); + + for (int i = 0; i < Nd; i++) { + if (fabs(kron_lap->eig[i]) > 1e-8) + kron_lap->inv_eig[i] = 1./kron_lap->eig[i]; + else + kron_lap->inv_eig[i] = 0; + } + + free(lambda_x); free(lambda_y); free(lambda_z); +} + + +/** + * @brief Eigen decomposition of 1D Laplacian matrix with Dirichlet BC + */ +void Lap_1D_D_EigenDecomp(int N, int FDn, double *FDweights_D2, double *V, double *lambda) +{ + double *Lap_1D_D = V; + memset(Lap_1D_D, 0, N*N*sizeof(double)); + Lap_1D_Dirichlet(FDn, FDweights_D2, N, Lap_1D_D); + + int info = LAPACKE_dsyev(LAPACK_COL_MAJOR, + 'V', 'U', N, V, N, lambda); + assert(info == 0); +} + + +/** + * @brief Create 1D dense Laplacian matrix with Dirichlet BC + */ +void Lap_1D_Dirichlet(int FDn, double *FDweights_D2, int N, double *Lap_1D_D) +{ +#define Lap_1D_D(i,j) Lap_1D_D[(j)*N + (i)] + + for (int i = 0; i < N; i++) { + for (int j = max(0, i-FDn); j <= min(N-1,i+FDn); j++) { + int shift = abs(j - i); + Lap_1D_D(i,j) = FDweights_D2[shift]; + } + } + +#undef Lap_1D_D +} + + +/** + * @brief Eigen decomposition of 1D Laplacian matrix with periodic BC + */ +void Lap_1D_P_EigenDecomp(int N, int FDn, double *FDweights_D2, double *V, double *lambda) +{ + double *Lap_1D_P = V; + memset(Lap_1D_P, 0, N*N*sizeof(double)); + Lap_1D_Periodic(FDn, FDweights_D2, N, Lap_1D_P); + + int info = LAPACKE_dsyev(LAPACK_COL_MAJOR, + 'V', 'U', N, V, N, lambda); + assert(info == 0); +} + + +/** + * @brief Create 1D dense Laplacian matrix with periodic BC + */ +void Lap_1D_Periodic(int FDn, double *FDweights_D2, int N, double *Lap_1D_P) +{ +#define Lap_1D_P(i,j) Lap_1D_P[(j)*N + (i)] + + for (int i = 0; i < N; i++) { + for (int j = i-FDn; j <= i+FDn; j++) { + int shift = abs(j - i); + int j_ = (j + N) % N; + Lap_1D_P(i,j_) += FDweights_D2[shift]; + } + } + +#undef Lap_1D_P +} + + +/** + * @brief Eigen decomposition of 1D Laplacian matrix with bloch periodic BC + */ +void Lap_1D_P_EigenDecomp_complex(int N, int FDn, double *FDweights_D2, double _Complex *V, double *lambda, double _Complex phase_fac) +{ + double _Complex *Lap_1D_P = V; + memset(Lap_1D_P, 0, N*N*sizeof(double _Complex)); + Lap_1D_Periodic_complex(FDn, FDweights_D2, N, Lap_1D_P, phase_fac); + + int info = LAPACKE_zheev(LAPACK_COL_MAJOR, 'V', 'U', N, V, N, lambda); + assert(info == 0); +} + + +/** + * @brief Create 1D dense Laplacian matrix with bloch periodic BC + */ +void Lap_1D_Periodic_complex(int FDn, double *FDweights_D2, int N, double _Complex *Lap_1D_P, double _Complex phase_fac) +{ +#define Lap_1D_P(i,j) Lap_1D_P[(j)*N + (i)] + + for (int i = 0; i < N; i++) { + for (int j = i-FDn; j <= i+FDn; j++) { + int shift = abs(j - i); + int j_ = (j + N) % N; + if (j < 0) { + Lap_1D_P(i,j_) += FDweights_D2[shift] * conj(phase_fac); + } else if (j >= N) { + Lap_1D_P(i,j_) += FDweights_D2[shift] * phase_fac; + } else { + Lap_1D_P(i,j_) += FDweights_D2[shift]; + } + } + } + +#undef Lap_1D_P +} + + +/** + * @brief Calculate eigenvalues for 3D Laplacian using eigenvalues for 1D Laplacian + */ +void eigval_Lap_3D(int Nx, double *lambda_x, int Ny, double *lambda_y, int Nz, double *lambda_z, double *lambda) +{ + // I3 x I2 x Lx + int count = 0; + for (int k = 0; k < Ny*Nz; k++) { + for (int j = 0; j < Nx; j++) { + lambda[count ++] = lambda_x[j]; + } + } + + // I3 x Ly x I1 + count = 0; + for (int k = 0; k < Nz; k++) { + for (int j = 0; j < Ny; j++) { + for (int i = 0; i < Nx; i++) { + lambda[count ++] += lambda_y[j]; + } + } + } + + // Lz x I2 x I1 + count = 0; + for (int k = 0; k < Nz; k++) { + for (int j = 0; j < Ny * Nx; j++) { + lambda[count ++] += lambda_z[k]; + } + } +} + + +/** + * @brief Free KRON_LAP structure + */ +void free_kron_Lap(KRON_LAP * kron_lap) +{ + if (kron_lap->isGammaPoint) { + free(kron_lap->Vx); + free(kron_lap->Vy); + free(kron_lap->Vz); + } else { + free(kron_lap->Vx_kpt); + free(kron_lap->Vy_kpt); + free(kron_lap->Vz_kpt); + free(kron_lap->VyH_kpt); + free(kron_lap->VzH_kpt); + } + free(kron_lap->eig); + free(kron_lap->inv_eig); +} + + +/** + * @brief apply Laplacian or inverse of Laplacian to a vector by kronecker product + * + * Note: diag could be either eigenvalue of Laplacian or inverse of eigenvalue of Laplacian + */ +void Lap_Kron(int Nx, int Ny, int Nz, double *Vx, double *Vy, double *Vz, + double *vec, double *diag, double *out) +{ + int NxNy = Nx * Ny; + int Nd = Nx * Ny * Nz; + double *vecTVy = (double *) malloc(sizeof(double) * NxNy); + double *VxtvecTVy = out; + double *P = (double *) malloc(sizeof(double) * Nd); + double *PTVyt = vecTVy; + double *VxPTVyt = P; + + // P = diag .* (Vz' x Vy' x Vx') * vec + for (int k = 0; k < Nz; k++) { + cblas_dgemm(CblasColMajor, CblasNoTrans, CblasNoTrans, Nx, Ny, Ny, + 1.0, vec + k*NxNy, Nx, Vy, Ny, 0.0, vecTVy, Nx); + + cblas_dgemm(CblasColMajor, CblasTrans, CblasNoTrans, Nx, Ny, Nx, + 1.0, Vx, Nx, vecTVy, Nx, 0.0, VxtvecTVy + k*NxNy, Nx); + } + + cblas_dgemm(CblasColMajor, CblasNoTrans, CblasNoTrans, NxNy, Nz, Nz, + 1.0, VxtvecTVy, NxNy, Vz, Nz, 0.0, P, NxNy); + + for (int i = 0; i < Nd; i++) { + P[i] *= diag[i]; + } + + // out = diag .* (Vz x Vy x Vx) * P + for (int k = 0; k < Nz; k++) { + cblas_dgemm(CblasColMajor, CblasNoTrans, CblasTrans, Nx, Ny, Ny, + 1.0, P + k*NxNy, Nx, Vy, Ny, 0.0, PTVyt, Nx); + + cblas_dgemm(CblasColMajor, CblasNoTrans, CblasNoTrans, Nx, Ny, Nx, + 1.0, Vx, Nx, PTVyt, Nx, 0.0, VxPTVyt + k*NxNy, Nx); + } + + cblas_dgemm(CblasColMajor, CblasNoTrans, CblasTrans, NxNy, Nz, Nz, + 1.0, VxPTVyt, NxNy, Vz, Nz, 0.0, out, NxNy); + + free(vecTVy); + free(P); +} + + + +/** + * @brief apply Laplacian or inverse of Laplacian to a vector by kronecker product + * + * Note: diag could be either eigenvalue of Laplacian or inverse of eigenvalue of Laplacian + */ +void Lap_Kron_complex(int Nx, int Ny, int Nz, double _Complex *Vx, double _Complex *Vy, double _Complex *Vz, + double _Complex *VyH, double _Complex *VzH, double _Complex *vec, double *diag, double _Complex *out) +{ + int NxNy = Nx * Ny; + int Nd = Nx * Ny * Nz; + double _Complex *vecTVy = (double _Complex*) malloc(sizeof(double _Complex) * NxNy); + double _Complex *VxtvecTVy = out; + double _Complex *P = (double _Complex*) malloc(sizeof(double _Complex) * Nd); + double _Complex *PTVyt = vecTVy; + double _Complex *VxPTVyt = P; + double _Complex aplha = 1, beta = 0; + + // P = Lambda .* (VzH x VyH x VxH) * vec + for (int k = 0; k < Nz; k++) { + cblas_zgemm(CblasColMajor, CblasNoTrans, CblasNoTrans, Nx, Ny, Ny, + &aplha, vec + k*NxNy, Nx, VyH, Ny, &beta, vecTVy, Nx); + + cblas_zgemm(CblasColMajor, CblasConjTrans, CblasNoTrans, Nx, Ny, Nx, + &aplha, Vx, Nx, vecTVy, Nx, &beta, VxtvecTVy + k*NxNy, Nx); + } + + cblas_zgemm(CblasColMajor, CblasNoTrans, CblasNoTrans, NxNy, Nz, Nz, + &aplha, VxtvecTVy, NxNy, VzH, Nz, &beta, P, NxNy); + + for (int i = 0; i < Nd; i++) { + P[i] *= diag[i]; + } + + // out = (Vz x Vy x Vx) * P + for (int k = 0; k < Nz; k++) { + cblas_zgemm(CblasColMajor, CblasNoTrans, CblasTrans, Nx, Ny, Ny, + &aplha, P + k*NxNy, Nx, Vy, Ny, &beta, PTVyt, Nx); + + cblas_zgemm(CblasColMajor, CblasNoTrans, CblasNoTrans, Nx, Ny, Nx, + &aplha, Vx, Nx, PTVyt, Nx, &beta, VxPTVyt + k*NxNy, Nx); + } + + cblas_zgemm(CblasColMajor, CblasNoTrans, CblasTrans, NxNy, Nz, Nz, + &aplha, VxPTVyt, NxNy, Vz, Nz, &beta, out, NxNy); + + free(vecTVy); + free(P); +} + +#ifdef USE_MKL +void Lap_Kron_batch(int Nx, int Ny, int Nz, double *Vx, double *Vy, double *Vz, + double *vec, double *diag, double *out) +{ + int NxNy = Nx * Ny; + int Nd = Nx * Ny * Nz; + double *extra, *vecTVy, *VxtvecTVy, *P, *PTVyt, *VxPTVyt; + extra = (double *) malloc(sizeof(double) * Nd); + vecTVy = P = VxPTVyt = extra; + VxtvecTVy = PTVyt = out; + + cblas_dgemm_batch_wrapper(CblasColMajor, CblasNoTrans, CblasNoTrans, Nx, Ny, Ny, + 1.0, vec, Nx, Vy, Ny, 0.0, vecTVy, Nx, 0, 1, Nz); + cblas_dgemm_batch_wrapper(CblasColMajor, CblasTrans, CblasNoTrans, Nx, Ny, Nx, + 1.0, Vx, Nx, vecTVy, Nx, 0.0, VxtvecTVy, Nx, 1, 0, Nz); + + cblas_dgemm(CblasColMajor, CblasNoTrans, CblasNoTrans, NxNy, Nz, Nz, + 1.0, VxtvecTVy, NxNy, Vz, Nz, 0.0, P, NxNy); + + for (int i = 0; i < Nd; i++) { + P[i] *= diag[i]; + } + + // out = (Vz x Vy x Vx) * P + cblas_dgemm_batch_wrapper(CblasColMajor, CblasNoTrans, CblasTrans, Nx, Ny, Ny, + 1.0, P, Nx, Vy, Ny, 0.0, PTVyt, Nx, 0, 1, Nz); + cblas_dgemm_batch_wrapper(CblasColMajor, CblasNoTrans, CblasNoTrans, Nx, Ny, Nx, + 1.0, Vx, Nx, PTVyt, Nx, 0.0, VxPTVyt, Nx, 1, 0, Nz); + + cblas_dgemm(CblasColMajor, CblasNoTrans, CblasTrans, NxNy, Nz, Nz, + 1.0, VxPTVyt, NxNy, Vz, Nz, 0.0, out, NxNy); + + free(extra); +} + + +void Lap_Kron_complex_batch(int Nx, int Ny, int Nz, double _Complex *Vx, double _Complex *Vy, double _Complex *Vz, + double _Complex *VyH, double _Complex *VzH, double _Complex *vec, double *diag, double _Complex *out) +{ + int NxNy = Nx * Ny; + int Nd = Nx * Ny * Nz; + double _Complex *extra = (double _Complex*) malloc(sizeof(double _Complex) * Nd); + double _Complex *vecTVy, *VxtvecTVy, *P, *PTVyt, *VxPTVyt; + vecTVy = P = VxPTVyt = extra; + VxtvecTVy = PTVyt = out; + double _Complex alpha = 1, beta = 0; + + // P = Lambda .* (VzH x VyH x VxH) * vec + cblas_zgemm_batch_wrapper(CblasColMajor, CblasNoTrans, CblasNoTrans, Nx, Ny, Ny, + &alpha, vec, Nx, VyH, Ny, &beta, vecTVy, Nx, 0, 1, Nz); + cblas_zgemm_batch_wrapper(CblasColMajor, CblasConjTrans, CblasNoTrans, Nx, Ny, Nx, + &alpha, Vx, Nx, vecTVy, Nx, &beta, VxtvecTVy, Nx, 1, 0, Nz); + + cblas_zgemm(CblasColMajor, CblasNoTrans, CblasNoTrans, NxNy, Nz, Nz, + &alpha, VxtvecTVy, NxNy, VzH, Nz, &beta, P, NxNy); + + for (int i = 0; i < Nd; i++) { + P[i] *= diag[i]; + } + + // out = (Vz x Vy x Vx) * P + cblas_zgemm_batch_wrapper(CblasColMajor, CblasNoTrans, CblasTrans, Nx, Ny, Ny, + &alpha, P, Nx, Vy, Ny, &beta, PTVyt, Nx, 0, 1, Nz); + cblas_zgemm_batch_wrapper(CblasColMajor, CblasNoTrans, CblasNoTrans, Nx, Ny, Nx, + &alpha, Vx, Nx, PTVyt, Nx, &beta, VxPTVyt, Nx, 1, 0, Nz); + + cblas_zgemm(CblasColMajor, CblasNoTrans, CblasTrans, NxNy, Nz, Nz, + &alpha, VxPTVyt, NxNy, Vz, Nz, &beta, out, NxNy); + + free(extra); +} + + +// Multi-column function is not useful on CPU, no speedup at all. Try them if you want. +void Lap_Kron_multicol_batch(int Nx, int Ny, int Nz, double *Vx, double *Vy, double *Vz, + double *vec, int ncol, double *diag, double *out) +{ + int NxNy = Nx * Ny; + int Nd = Nx * Ny * Nz; + int len = Nd * ncol; + double *extra, *VxTvec, *VxtvecTVy, *P, *PTVyt, *VxPTVyt; + extra = (double *) malloc(sizeof(double) * len); + VxTvec = P = VxPTVyt = extra; + VxtvecTVy = PTVyt = out; + + // P = Lambda .* (Vz' x Vy' x Vx') * vec + cblas_dgemm_batch_wrapper(CblasColMajor, CblasTrans, CblasNoTrans, Nx, Ny, Nx, + 1.0, Vx, Nx, vec, Nx, 0.0, VxTvec, Nx, 1, 0, Nz*ncol); + + cblas_dgemm_batch_wrapper(CblasColMajor, CblasNoTrans, CblasNoTrans, Nx, Ny, Ny, + 1.0, VxTvec, Nx, Vy, Ny, 0.0, VxtvecTVy, Nx, 0, 1, Nz*ncol); + + cblas_dgemm_batch_wrapper(CblasColMajor, CblasNoTrans, CblasNoTrans, NxNy, Nz, Nz, + 1.0, VxtvecTVy, NxNy, Vz, Nz, 0.0, P, NxNy, 0, 1, ncol); + + // apply diagonal term + for (int n = 0; n < ncol; n++) { + for (int i = 0; i < Nd; i++) { + P[i+n*Nd] *= diag[i]; + } + } + + // out = (Vz x Vy x Vx) * P + cblas_dgemm_batch_wrapper(CblasColMajor, CblasNoTrans, CblasNoTrans, Nx, Ny, Nx, + 1.0, Vx, Nx, P, Nx, 0.0, PTVyt, Nx, 1, 0, Nz*ncol); + + cblas_dgemm_batch_wrapper(CblasColMajor, CblasNoTrans, CblasTrans, Nx, Ny, Ny, + 1.0, PTVyt, Nx, Vy, Ny, 0.0, VxPTVyt, Nx, 0, 1, Nz*ncol); + + cblas_dgemm_batch_wrapper(CblasColMajor, CblasNoTrans, CblasTrans, NxNy, Nz, Nz, + 1.0, VxPTVyt, NxNy, Vz, Nz, 0.0, out, NxNy, 0, 1, ncol); + + free(extra); +} + + +void Lap_Kron_multicol_complex_batch(int Nx, int Ny, int Nz, double _Complex *Vx, double _Complex *Vy, double _Complex *Vz, + double _Complex *VyH, double _Complex *VzH, double _Complex *vec, int ncol, double *diag, double _Complex *out) +{ + int NxNy = Nx * Ny; + int Nd = Nx * Ny * Nz; + double _Complex *extra = (double _Complex*) malloc(sizeof(double _Complex) * Nd * ncol); + double _Complex *vecTVy, *VxtvecTVy, *P, *PTVyt, *VxPTVyt; + vecTVy = P = VxPTVyt = extra; + VxtvecTVy = PTVyt = out; + double _Complex alpha = 1, beta = 0; + + // P = Lambda .* (VzH x VyH x VxH) * vec + cblas_zgemm_batch_wrapper(CblasColMajor, CblasNoTrans, CblasNoTrans, Nx, Ny, Ny, + &alpha, vec, Nx, VyH, Ny, &beta, vecTVy, Nx, 0, 1, Nz*ncol); + cblas_zgemm_batch_wrapper(CblasColMajor, CblasConjTrans, CblasNoTrans, Nx, Ny, Nx, + &alpha, Vx, Nx, vecTVy, Nx, &beta, VxtvecTVy, Nx, 1, 0, Nz*ncol); + + cblas_zgemm_batch_wrapper(CblasColMajor, CblasNoTrans, CblasNoTrans, NxNy, Nz, Nz, + &alpha, VxtvecTVy, NxNy, VzH, Nz, &beta, P, NxNy, 0, 1, ncol); + + for (int n = 0; n < ncol; n++) { + for (int i = 0; i < Nd; i++) { + P[i+n*Nd] *= diag[i]; + } + } + + // out = (Vz x Vy x Vx) * P + cblas_zgemm_batch_wrapper(CblasColMajor, CblasNoTrans, CblasTrans, Nx, Ny, Ny, + &alpha, P, Nx, Vy, Ny, &beta, PTVyt, Nx, 0, 1, Nz*ncol); + cblas_zgemm_batch_wrapper(CblasColMajor, CblasNoTrans, CblasNoTrans, Nx, Ny, Nx, + &alpha, Vx, Nx, PTVyt, Nx, &beta, VxPTVyt, Nx, 1, 0, Nz*ncol); + + cblas_zgemm_batch_wrapper(CblasColMajor, CblasNoTrans, CblasTrans, NxNy, Nz, Nz, + &alpha, VxPTVyt, NxNy, Vz, Nz, &beta, out, NxNy, 0, 1, ncol); + + free(extra); +} + + +void cblas_dgemm_batch_wrapper(const CBLAS_LAYOUT Layout, + const CBLAS_TRANSPOSE transa, const CBLAS_TRANSPOSE transb, + const MKL_INT m, const MKL_INT n, const MKL_INT k, + const double alpha, const double *a, const MKL_INT lda, const double *b, const MKL_INT ldb, + const double beta, double *c, const MKL_INT ldc, const int aFixed, const int bFixed, const MKL_INT batch) +{ + double** a_array = (double**) malloc(sizeof(double *)*batch); + double** b_array = (double**) malloc(sizeof(double *)*batch); + double** c_array = (double**) malloc(sizeof(double *)*batch); + int size_a = transa == CblasNoTrans ? lda*k : lda*m; + int size_b = transb == CblasNoTrans ? ldb*n : ldb*k; + int size_c = ldc*n; + for (int i = 0; i < batch; i++) { + a_array[i] = (double*) a + (aFixed ? 0 : i*size_a); + b_array[i] = (double*) b + (bFixed ? 0 : i*size_b); + c_array[i] = (double*) c + i*size_c; + } + + // Passing pointers + cblas_dgemm_batch(Layout, &transa, &transb, + &m, &n, &k, + &alpha, (const double**)a_array, &lda, + (const double**)b_array, &ldb, + &beta, c_array, &ldc, + 1, &batch); + + free(a_array); + free(b_array); + free(c_array); +} + + +void cblas_zgemm_batch_wrapper(const CBLAS_LAYOUT Layout, + const CBLAS_TRANSPOSE transa, const CBLAS_TRANSPOSE transb, + const MKL_INT m, const MKL_INT n, const MKL_INT k, + const double _Complex *alpha, const double _Complex *a, const MKL_INT lda, const double _Complex *b, const MKL_INT ldb, + const double _Complex *beta, double _Complex *c, const MKL_INT ldc, const int aFixed, const int bFixed, const MKL_INT batch) +{ + double _Complex ** a_array = (double _Complex **) malloc(sizeof(double _Complex *)*batch); + double _Complex ** b_array = (double _Complex **) malloc(sizeof(double _Complex *)*batch); + double _Complex ** c_array = (double _Complex **) malloc(sizeof(double _Complex *)*batch); + int size_a = transa == CblasNoTrans ? lda*k : lda*m; + int size_b = transb == CblasNoTrans ? ldb*n : ldb*k; + int size_c = ldc*n; + for (int i = 0; i < batch; i++) { + a_array[i] = (double _Complex*) a + (aFixed ? 0 : i*size_a); + b_array[i] = (double _Complex*) b + (bFixed ? 0 : i*size_b); + c_array[i] = (double _Complex*) c + i*size_c; + } + + // Passing the arrays as pointers + cblas_zgemm_batch(Layout, &transa, &transb, + &m, &n, &k, + alpha, (const void**)a_array, &lda, + (const void**)b_array, &ldb, + beta, (void**)c_array, &ldc, + 1, &batch); + + + free(a_array); + free(b_array); + free(c_array); +} +#endif \ No newline at end of file diff --git a/src/highT/include/dssq.h b/src/linearScaling/include/dssq.h similarity index 62% rename from src/highT/include/dssq.h rename to src/linearScaling/include/dssq.h index 5d6905be..34a69c9c 100644 --- a/src/highT/include/dssq.h +++ b/src/linearScaling/include/dssq.h @@ -1,99 +1,81 @@ -/** - * @file dssq.h - * @brief This file contains the data structure declarations for SQ method. - * - * @authors Xin Jing - * Phanish Suryanarayana - * - * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech. - */ - -#ifndef DSSQ_H -#define DSSQ_H - -#include - -/** - * @brief This structure type is for SQ communication. - * - * Variables required for SQ communication, to get all nodes within PR domain - */ -typedef struct _SQIND -{ - int *send_neighs; - int *rec_neighs; - int *send_counts; - int *rec_counts; - int send_layers[6]; - int rec_layers[6]; - - int *x_scounts; - int *y_scounts; - int *z_scounts; - int *x_rcounts; - int *y_rcounts; - int *z_rcounts; - - int *scounts; - int *sdispls; - int *rcounts; - int *rdispls; - int n_in; - int n_out; - -}SQIND; - - -/** - * @brief This structure type is for SQ method. - */ -typedef struct _SQ_OBJ -{ - int nloc[3]; // Number of finite difference intervals on each direction within Rcut distance - int coords[3]; // Coordinates of each process - int rem[3]; // Remainder of total - - MPI_Comm dmcomm_SQ; // SQ Communicator topology - int DMnx_SQ; - int DMny_SQ; - int DMnz_SQ; - int DMnd_SQ; - int DMVertices_SQ[6]; - - int Nx_loc; - int Ny_loc; - int Nz_loc; - int Nd_loc; // Total number of finite difference nodes within Rcut domain - - int DMnx_PR; - int DMny_PR; - int DMnz_PR; - int DMnd_PR; - int DMVertices_PR[6]; // Domain vertices of PR (process+Rcut) domain - - int Nx_ex; - int Ny_ex; - int Nz_ex; - int Nd_ex; - - MPI_Comm SQ_dist_graph_comm; // SQ Communicator for transferring data in PR domain - SQIND *SqInd; // Communicator information for SQ_dist_graph_comm - - double **lanczos_vec_all; - double **w_all; - double *lanczos_vec; - double *w; - - double *mineig; - double *maxeig; - double *lambda_max; - double *Veff_loc_SQ; - double **gnd; - double **gwt; - double *Veff_PR; // Veff operator within PR (process+Rcut) domain - double *x_ex; - int forceFlag; -} SQ_OBJ; - - +/** + * @file dssq.h + * @brief This file contains the data structure declarations for SQ method. + * + * @authors Xin Jing + * Phanish Suryanarayana + * + * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech. + */ + +#ifndef DSSQ_H +#define DSSQ_H + +#include + +// declare datatypes (defined elsewhere) +typedef struct _D2DEXT_OBJ D2Dext_OBJ; +typedef struct _KRON_LAP KRON_LAP; +typedef struct _MPEXP_OBJ MPEXP_OBJ; + +/** + * @brief This structure type is for SQ method. + */ +typedef struct _SQ_OBJ +{ + int nloc[3]; // Number of finite difference intervals on each direction within Rcut distance + + MPI_Comm dmcomm_SQ; // SQ Communicator topology + int DMnx_SQ; + int DMny_SQ; + int DMnz_SQ; + int DMnd_SQ; + int DMVertices_SQ[6]; + + int Nx_loc; + int Ny_loc; + int Nz_loc; + int Nd_loc; // Total number of finite difference nodes within Rcut domain + + int DMnx_PR; + int DMny_PR; + int DMnz_PR; + int DMnd_PR; + int DMVertices_PR[6]; // Domain vertices of PR (process+Rcut) domain + + int Nx_ex; + int Ny_ex; + int Nz_ex; + int Nd_ex; + + MPI_Comm dmcomm_d2dext_sq; // SQ Communicator for transferring data in PR domain + D2Dext_OBJ *d2dext_dmcomm_sq; + D2Dext_OBJ *d2dext_dmcomm_sq_ext; + + double **lanczos_vec_all; + double **w_all; + double *lanczos_vec; + double *w; + + double *mineig; + double *maxeig; + double *lambda_max; + double *Veff_loc_SQ; + double **gnd; + double **gwt; + double *Veff_PR; // Veff operator within PR (process+Rcut) domain + double *x_ex; + int forceFlag; + + // exact exchange + KRON_LAP *kron_lap; + MPEXP_OBJ *MpExp_exx; + double **Dn; + double **Dn_exx; + double *basis; + double **exxPot; + double *erfcR; +} SQ_OBJ; + + #endif // DSSQ_H \ No newline at end of file diff --git a/src/linearScaling/include/spdft.h b/src/linearScaling/include/spdft.h new file mode 100644 index 00000000..b77753cf --- /dev/null +++ b/src/linearScaling/include/spdft.h @@ -0,0 +1,95 @@ +/** + * @file spdft.c + * @brief This file contains functions for the spectral-partitioned DFT method. + * + * @authors Abhiraj Sharma + * John E. Pask + * + * Copyright (c) 2022 Material Physics & Mechanics Group, Georgia Tech. + */ + + +#ifndef SPDFT_H +#define SPDFT_H + +#include "isddft.h" + + +// create plane wavevectors & allocate memory +void spDFT_initialization(SPARC_OBJ *pSPARC, double eshift); + +// Calculate rescaled planewaves during NPT type simulations +void spDFT_planewaves(SPARC_OBJ *pSPARC); + +// Calculate kinetic and nonlocal contribution of plane waves +void spDFT_eigen_kinetic_nonlocal(SPARC_OBJ *pSPARC); + + +// Calculate kinetic contribution of planewaves +void spDFT_kinetic(SPARC_OBJ *pSPARC, int kpt); + + +// Calculate nonlocal contribution of planewaves +void spDFT_nonlocal_energy_stress(SPARC_OBJ *pSPARC, int kpt); +void spDFT_nonlocal_energy_pressure(SPARC_OBJ *pSPARC, int kpt, int ncol, int *indices_G, int *indices, int *COUNT_idn); + + +// Calculate electron density due to plane waves +void spDFT_electrondensity_homo(SPARC_OBJ *pSPARC, double *rho); + + +// Calculate total eigenvalue contribution of plane waves +void spDFT_eigen_total(SPARC_OBJ *pSPARC); + + +// Calculate minimum and maximum eigenvalues among plane waves +void spDFT_eigen_minmax(SPARC_OBJ *pSPARC, double *eigmin, double *eigmax); + + +double sigmoid(double x, double shift1, double shift2, double smearing); + + +// Occupation constrint for Fermi level calulation +double occ_constraint_spDFT(SPARC_OBJ *pSPARC, double lambda_f); + + +// Calculation of electronic occupations +void spDFT_occupation(SPARC_OBJ *pSPARC, double lambda_f); + + +// functions needed for electronic entropy calculation in spDFT +double partialoccupation_sp(double x, double x0, double y0); +double entropy_sp_limx0(double x, double x0, double y0); +double entropy_FD(double x); +double generate_grid(double x1, double x2, int nnodes, double *nodes); +int find_xref_entropyref(double occ, double *x, double *entropy_x); +double numeric_intg_trapz_uniform(int nnodes, double shift, double h, double *f); +double numeric_intg_trapz_nonuniform(int nnodes, double h, double occ, double x_ref, double entropy_ref, double *dentropy); + +// Electronic entropy calculation in spDFT +double spDFT_entropy(SPARC_OBJ *pSPARC, int kpt, int spn); + +// Stress contribution from homogenous gas in spDFT +void spDFT_stress(SPARC_OBJ *pSPARC); + +// Pressure contribution from homogenous gas in spDFT +void spDFT_pressure_homo(SPARC_OBJ *pSPARC); + +// Check the minimum pw occupation +void spDFT_occcheck(SPARC_OBJ *pSPARC, int rank); + +// Print the splitting energy in .spDFT file +void spDFT_write(SPARC_OBJ *pSPARC, int rank); + +// Read and scatter data from .spDFT file +void spDFT_read(SPARC_OBJ *pSPARC); + +// Free variables at the end of each scf cycle +void spDFT_free_scfvar(SPARC_OBJ *pSPARC); + + +// Free variables at the end of the simulation +void spDFT_finalization(SPARC_OBJ *pSPARC); + +#endif // SPDFT_H + diff --git a/src/highT/include/sq.h b/src/linearScaling/include/sq.h similarity index 96% rename from src/highT/include/sq.h rename to src/linearScaling/include/sq.h index 77c75536..3949e26a 100644 --- a/src/highT/include/sq.h +++ b/src/linearScaling/include/sq.h @@ -1,206 +1,206 @@ -/** - * @file sq.h - * @brief This file contains the function declarations for SQ method. - * - * @authors Xin Jing - * Phanish Suryanarayana - * - * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech. - */ - -#ifndef SQ_H -#define SQ_H - -#include "isddft.h" - - -/** - * @brief Gauss Quadrature method - * - * @param scf_iter The scf iteration counter - */ -void GaussQuadrature(SPARC_OBJ *pSPARC, int scf_iter); - -/** - * @brief Tridiagonal eigenvalue solver for Gauss method - * - * @param diag Diagonal elements of tridiagonal matrix. Length = # of FD nodes in nodal Rcut domain - * @param subdiag Subdiagonal elements of tridiagonal matrix. Length = # of FD nodes in nodal Rcut domain - * @param nd FD node index in current process domain - * @param lambda_min minimal eigenvale - * @param lambda_max maximal eigenvale - */ -void TridiagEigenSolve_gauss(SPARC_OBJ *pSPARC, double *diag, double *subdiag, int nd, double *lambda_min, double *lambda_max); - -/** - * @brief Lanczos algorithm for Gauss method - * - * @param vkm1 Initial guess for Lanczos algorithm - * @param lambda_min minimal eigenvale - * @param lambda_max maximal eigenvale - * @param nd FD node index in current process domain - */ -void LanczosAlgorithm_gauss(SPARC_OBJ *pSPARC, double *vkm1, double *lambda_min, double *lambda_max, int nd); - - -/** - * @brief Compute nodal Hamiltonian times a vector - * - * @param x The vector multiplied by nodal hamiltonian. Vector size is the nodal Rcut domain - * @param nd The index of current node w.r.t. PR domain - * @param Hx The vector stores the result of Hx - */ -void HsubTimesVec(SPARC_OBJ *pSPARC, const double *x, const int nd, double *Hx); - -/** - * @brief Calculate (a * Laplacian + diag(Veff)) times x - * - * @param pSPARC SPARC object pointer - * @param x vector - * @param a scaling of Laplacian - * @param Veff effective potential - * @param nd number of grid points - * @param Hx (a * Laplacian + diag(Veff))x - */ -void Lap_vec_mult_orth_SQ( - SPARC_OBJ *pSPARC, const double *x, const double a, const double *Veff, int nd, double *Hx); - - -/** - * @brief Kernel for calculating y = (a * Lap + b * diag(v0)) * x. - * Modified from stencil_3axis_thread_v2 function - * - * @param x0 : Input domain with extended boundary - * @param radius : Radius of the stencil (radius * 2 = stencil order) - * @param stride_y : Distance between y(i, j, k) and y(i, j+1, k) - * @param stride_y_ex : Distance between x0(i, j, k) and x0(i, j+1, k) - * @param stride_z : Distance between y(i, j, k) and y(i, j, k+1) - * @param stride_z_ex : Distance between x0(i, j, k) and x0(i, j, k+1) - * @param [x_spos, x_epos) : X index range of y that will be computed in this kernel - * @param [y_spos, y_epos) : Y index range of y that will be computed in this kernel - * @param [z_spos, z_epos) : Z index range of y that will be computed in this kernel - * @param x_ex_spos : X start index in x0 that will be computed in this kernel - * @param y_ex_spos : Y start index in x0 that will be computed in this kernel - * @param z_ex_spos : Z start index in x0 that will be computed in this kernel - * @param stencil_coefs : Stencil coefficients for the stencil points, length radius+1, - * ordered as [x_0 y_0 z_0 x_1 y_1 y_2 ... x_radius y_radius z_radius] - * @param coef_0 : Stencil coefficient for the center element - * @param b : Scaling factor of v0 - * @param v0 : Values of the diagonal matrix - * @param stride_y_v : Distance between v0(i, j, k) and v0(i, j+1, k) - * @param stride_z_v : Distance between v0(i, j, k) and v0(i, j+1, k) - * @param istart : start index in x-direction of v0 - * @param jstart : start index in y-direction of v0 - * @param kstart : start index in z-direction of v0 - * @param y (OUT) : Output domain with original boundary - * - */ -void stencil_3axis_thread_sq( - const double *x0, const int radius, - const int stride_y, const int stride_y_ex, - const int stride_z, const int stride_z_ex, - const int x_spos, const int x_epos, - const int y_spos, const int y_epos, - const int z_spos, const int z_epos, - const int x_ex_spos, const int y_ex_spos, // this allows us to give x as x0 for - const int z_ex_spos, // calc inner part of Lx - const double *stencil_coefs, - const double coef_0, const double b, const double *v0, - const int stride_y_v, const int stride_z_v, - const int istart, const int jstart, const int kstart, - double *y -); - - -/** - * @brief Kernel for calculating y = (a * Lap + b * diag(v0)) * x. - * Modified from stencil_3axis_thread_v2 function - * - * @param x0 : Input domain with extended boundary - * @param radius : Radius of the stencil (radius * 2 = stencil order) - * @param stride_y : Distance between y(i, j, k) and y(i, j+1, k) - * @param stride_y_ex : Distance between x0(i, j, k) and x0(i, j+1, k) - * @param stride_z : Distance between y(i, j, k) and y(i, j, k+1) - * @param stride_z_ex : Distance between x0(i, j, k) and x0(i, j, k+1) - * @param [x_spos, x_epos) : X index range of y that will be computed in this kernel - * @param [y_spos, y_epos) : Y index range of y that will be computed in this kernel - * @param [z_spos, z_epos) : Z index range of y that will be computed in this kernel - * @param x_ex_spos : X start index in x0 that will be computed in this kernel - * @param y_ex_spos : Y start index in x0 that will be computed in this kernel - * @param z_ex_spos : Z start index in x0 that will be computed in this kernel - * @param stencil_coefs : Stencil coefficients for the stencil points, length radius+1, - * ordered as [x_0 y_0 z_0 x_1 y_1 y_2 ... x_radius y_radius z_radius] - * @param coef_0 : Stencil coefficient for the center element - * @param b : Scaling factor of v0 - * @param v0 : Values of the diagonal matrix - * @param stride_y_v : Distance between v0(i, j, k) and v0(i, j+1, k) - * @param stride_z_v : Distance between v0(i, j, k) and v0(i, j+1, k) - * @param istart : start index in x-direction of v0 - * @param jstart : start index in y-direction of v0 - * @param kstart : start index in z-direction of v0 - * @param y (OUT) : Output domain with original boundary - * - */ -void stencil_3axis_thread_radius6_sq( - const double *x0, const int radius, - const int stride_y, const int stride_y_ex, - const int stride_z, const int stride_z_ex, - const int x_spos, const int x_epos, - const int y_spos, const int y_epos, - const int z_spos, const int z_epos, - const int x_ex_spos, const int y_ex_spos, // this allows us to give x as x0 for - const int z_ex_spos, // calc inner part of Lx - const double *stencil_coefs, - const double coef_0, const double b, const double *v0, - const int stride_y_v, const int stride_z_v, - const int istart, const int jstart, const int kstart, - double *y -); - - -/** - * @brief Kernel for calculating y = (a * Lap + b * diag(v0)) * x. - * Modified from stencil_3axis_thread_v2 function - * - * @param x0 : Input domain with extended boundary - * @param radius : Radius of the stencil (radius * 2 = stencil order) - * @param stride_y : Distance between y(i, j, k) and y(i, j+1, k) - * @param stride_y_ex : Distance between x0(i, j, k) and x0(i, j+1, k) - * @param stride_z : Distance between y(i, j, k) and y(i, j, k+1) - * @param stride_z_ex : Distance between x0(i, j, k) and x0(i, j, k+1) - * @param [x_spos, x_epos) : X index range of y that will be computed in this kernel - * @param [y_spos, y_epos) : Y index range of y that will be computed in this kernel - * @param [z_spos, z_epos) : Z index range of y that will be computed in this kernel - * @param x_ex_spos : X start index in x0 that will be computed in this kernel - * @param y_ex_spos : Y start index in x0 that will be computed in this kernel - * @param z_ex_spos : Z start index in x0 that will be computed in this kernel - * @param stencil_coefs : Stencil coefficients for the stencil points, length radius+1, - * ordered as [x_0 y_0 z_0 x_1 y_1 y_2 ... x_radius y_radius z_radius] - * @param coef_0 : Stencil coefficient for the center element - * @param b : Scaling factor of v0 - * @param v0 : Values of the diagonal matrix - * @param stride_y_v : Distance between v0(i, j, k) and v0(i, j+1, k) - * @param stride_z_v : Distance between v0(i, j, k) and v0(i, j+1, k) - * @param istart : start index in x-direction of v0 - * @param jstart : start index in y-direction of v0 - * @param kstart : start index in z-direction of v0 - * @param y (OUT) : Output domain with original boundary - * - */ -void stencil_3axis_thread_variable_radius_sq( - const double *x0, const int radius, - const int stride_y, const int stride_y_ex, - const int stride_z, const int stride_z_ex, - const int x_spos, const int x_epos, - const int y_spos, const int y_epos, - const int z_spos, const int z_epos, - const int x_ex_spos, const int y_ex_spos, // this allows us to give x as x0 for - const int z_ex_spos, // calc inner part of Lx - const double *stencil_coefs, - const double coef_0, const double b, const double *v0, - const int stride_y_v, const int stride_z_v, - const int istart, const int jstart, const int kstart, - double *y -); - +/** + * @file sq.h + * @brief This file contains the function declarations for SQ method. + * + * @authors Xin Jing + * Phanish Suryanarayana + * + * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech. + */ + +#ifndef SQ_H +#define SQ_H + +#include "isddft.h" + + +/** + * @brief Gauss Quadrature method + * + * @param scf_iter The scf iteration counter + */ +void GaussQuadrature(SPARC_OBJ *pSPARC, int SCFCount, int spn_i); + +/** + * @brief Tridiagonal eigenvalue solver for Gauss method + * + * @param diag Diagonal elements of tridiagonal matrix. Length = # of FD nodes in nodal Rcut domain + * @param subdiag Subdiagonal elements of tridiagonal matrix. Length = # of FD nodes in nodal Rcut domain + * @param nd FD node index in current process domain + * @param lambda_min minimal eigenvale + * @param lambda_max maximal eigenvale + */ +void TridiagEigenSolve_gauss(SPARC_OBJ *pSPARC, double *diag, double *subdiag, int nd, int spn_i, double *lambda_min, double *lambda_max); + +/** + * @brief Lanczos algorithm for Gauss method + * + * @param vkm1 Initial guess for Lanczos algorithm + * @param lambda_min minimal eigenvale + * @param lambda_max maximal eigenvale + * @param nd FD node index in current process domain + */ +void LanczosAlgorithm_gauss(SPARC_OBJ *pSPARC, double *vkm1, double *lambda_min, double *lambda_max, int nd, int spn_i); + + +/** + * @brief Compute nodal Hamiltonian times a vector + * + * @param x The vector multiplied by nodal hamiltonian. Vector size is the nodal Rcut domain + * @param nd The index of current node w.r.t. PR domain + * @param Hx The vector stores the result of Hx + */ +void HsubTimesVec(SPARC_OBJ *pSPARC, const double *x, const int nd, double *Hx); + +/** + * @brief Calculate (a * Laplacian + diag(Veff)) times x + * + * @param pSPARC SPARC object pointer + * @param x vector + * @param a scaling of Laplacian + * @param Veff effective potential + * @param nd number of grid points + * @param Hx (a * Laplacian + diag(Veff))x + */ +void Lap_vec_mult_orth_SQ( + SPARC_OBJ *pSPARC, const double *x, const double a, const double *Veff, int nd, double *Hx); + + +/** + * @brief Kernel for calculating y = (a * Lap + b * diag(v0)) * x. + * Modified from stencil_3axis_thread_v2 function + * + * @param x0 : Input domain with extended boundary + * @param radius : Radius of the stencil (radius * 2 = stencil order) + * @param stride_y : Distance between y(i, j, k) and y(i, j+1, k) + * @param stride_y_ex : Distance between x0(i, j, k) and x0(i, j+1, k) + * @param stride_z : Distance between y(i, j, k) and y(i, j, k+1) + * @param stride_z_ex : Distance between x0(i, j, k) and x0(i, j, k+1) + * @param [x_spos, x_epos) : X index range of y that will be computed in this kernel + * @param [y_spos, y_epos) : Y index range of y that will be computed in this kernel + * @param [z_spos, z_epos) : Z index range of y that will be computed in this kernel + * @param x_ex_spos : X start index in x0 that will be computed in this kernel + * @param y_ex_spos : Y start index in x0 that will be computed in this kernel + * @param z_ex_spos : Z start index in x0 that will be computed in this kernel + * @param stencil_coefs : Stencil coefficients for the stencil points, length radius+1, + * ordered as [x_0 y_0 z_0 x_1 y_1 y_2 ... x_radius y_radius z_radius] + * @param coef_0 : Stencil coefficient for the center element + * @param b : Scaling factor of v0 + * @param v0 : Values of the diagonal matrix + * @param stride_y_v : Distance between v0(i, j, k) and v0(i, j+1, k) + * @param stride_z_v : Distance between v0(i, j, k) and v0(i, j+1, k) + * @param istart : start index in x-direction of v0 + * @param jstart : start index in y-direction of v0 + * @param kstart : start index in z-direction of v0 + * @param y (OUT) : Output domain with original boundary + * + */ +void stencil_3axis_thread_sq( + const double *x0, const int radius, + const int stride_y, const int stride_y_ex, + const int stride_z, const int stride_z_ex, + const int x_spos, const int x_epos, + const int y_spos, const int y_epos, + const int z_spos, const int z_epos, + const int x_ex_spos, const int y_ex_spos, // this allows us to give x as x0 for + const int z_ex_spos, // calc inner part of Lx + const double *stencil_coefs, + const double coef_0, const double b, const double *v0, + const int stride_y_v, const int stride_z_v, + const int istart, const int jstart, const int kstart, + double *y +); + + +/** + * @brief Kernel for calculating y = (a * Lap + b * diag(v0)) * x. + * Modified from stencil_3axis_thread_v2 function + * + * @param x0 : Input domain with extended boundary + * @param radius : Radius of the stencil (radius * 2 = stencil order) + * @param stride_y : Distance between y(i, j, k) and y(i, j+1, k) + * @param stride_y_ex : Distance between x0(i, j, k) and x0(i, j+1, k) + * @param stride_z : Distance between y(i, j, k) and y(i, j, k+1) + * @param stride_z_ex : Distance between x0(i, j, k) and x0(i, j, k+1) + * @param [x_spos, x_epos) : X index range of y that will be computed in this kernel + * @param [y_spos, y_epos) : Y index range of y that will be computed in this kernel + * @param [z_spos, z_epos) : Z index range of y that will be computed in this kernel + * @param x_ex_spos : X start index in x0 that will be computed in this kernel + * @param y_ex_spos : Y start index in x0 that will be computed in this kernel + * @param z_ex_spos : Z start index in x0 that will be computed in this kernel + * @param stencil_coefs : Stencil coefficients for the stencil points, length radius+1, + * ordered as [x_0 y_0 z_0 x_1 y_1 y_2 ... x_radius y_radius z_radius] + * @param coef_0 : Stencil coefficient for the center element + * @param b : Scaling factor of v0 + * @param v0 : Values of the diagonal matrix + * @param stride_y_v : Distance between v0(i, j, k) and v0(i, j+1, k) + * @param stride_z_v : Distance between v0(i, j, k) and v0(i, j+1, k) + * @param istart : start index in x-direction of v0 + * @param jstart : start index in y-direction of v0 + * @param kstart : start index in z-direction of v0 + * @param y (OUT) : Output domain with original boundary + * + */ +void stencil_3axis_thread_radius6_sq( + const double *x0, const int radius, + const int stride_y, const int stride_y_ex, + const int stride_z, const int stride_z_ex, + const int x_spos, const int x_epos, + const int y_spos, const int y_epos, + const int z_spos, const int z_epos, + const int x_ex_spos, const int y_ex_spos, // this allows us to give x as x0 for + const int z_ex_spos, // calc inner part of Lx + const double *stencil_coefs, + const double coef_0, const double b, const double *v0, + const int stride_y_v, const int stride_z_v, + const int istart, const int jstart, const int kstart, + double *y +); + + +/** + * @brief Kernel for calculating y = (a * Lap + b * diag(v0)) * x. + * Modified from stencil_3axis_thread_v2 function + * + * @param x0 : Input domain with extended boundary + * @param radius : Radius of the stencil (radius * 2 = stencil order) + * @param stride_y : Distance between y(i, j, k) and y(i, j+1, k) + * @param stride_y_ex : Distance between x0(i, j, k) and x0(i, j+1, k) + * @param stride_z : Distance between y(i, j, k) and y(i, j, k+1) + * @param stride_z_ex : Distance between x0(i, j, k) and x0(i, j, k+1) + * @param [x_spos, x_epos) : X index range of y that will be computed in this kernel + * @param [y_spos, y_epos) : Y index range of y that will be computed in this kernel + * @param [z_spos, z_epos) : Z index range of y that will be computed in this kernel + * @param x_ex_spos : X start index in x0 that will be computed in this kernel + * @param y_ex_spos : Y start index in x0 that will be computed in this kernel + * @param z_ex_spos : Z start index in x0 that will be computed in this kernel + * @param stencil_coefs : Stencil coefficients for the stencil points, length radius+1, + * ordered as [x_0 y_0 z_0 x_1 y_1 y_2 ... x_radius y_radius z_radius] + * @param coef_0 : Stencil coefficient for the center element + * @param b : Scaling factor of v0 + * @param v0 : Values of the diagonal matrix + * @param stride_y_v : Distance between v0(i, j, k) and v0(i, j+1, k) + * @param stride_z_v : Distance between v0(i, j, k) and v0(i, j+1, k) + * @param istart : start index in x-direction of v0 + * @param jstart : start index in y-direction of v0 + * @param kstart : start index in z-direction of v0 + * @param y (OUT) : Output domain with original boundary + * + */ +void stencil_3axis_thread_variable_radius_sq( + const double *x0, const int radius, + const int stride_y, const int stride_y_ex, + const int stride_z, const int stride_z_ex, + const int x_spos, const int x_epos, + const int y_spos, const int y_epos, + const int z_spos, const int z_epos, + const int x_ex_spos, const int y_ex_spos, // this allows us to give x as x0 for + const int z_ex_spos, // calc inner part of Lx + const double *stencil_coefs, + const double coef_0, const double b, const double *v0, + const int stride_y_v, const int stride_z_v, + const int istart, const int jstart, const int kstart, + double *y +); + #endif // SQ_H \ No newline at end of file diff --git a/src/highT/include/sqDensity.h b/src/linearScaling/include/sqDensity.h similarity index 83% rename from src/highT/include/sqDensity.h rename to src/linearScaling/include/sqDensity.h index 69bfab72..cbc10259 100644 --- a/src/highT/include/sqDensity.h +++ b/src/linearScaling/include/sqDensity.h @@ -1,28 +1,31 @@ -/** - * @file sqDensity.h - * @brief This file contains the function declarations for SQ method. - * - * @authors Xin Jing - * Phanish Suryanarayana - * - * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech. - */ - -#ifndef SQDENSITY_H -#define SQDENSITY_H - -#include "isddft.h" - -/** - * @brief Calculate electron density using SQ method - */ -void Calculate_elecDens_SQ(SPARC_OBJ *pSPARC, int SCFcount); - - -/** - * @brief Compute column of density matrix using Gauss Quadrature - */ -void Gauss_density_matrix_col(SPARC_OBJ *pSPARC, int Nd, int npl, double *DMcol, double *V, double *w, double *D); - - +/** + * @file sqDensity.h + * @brief This file contains the function declarations for SQ method. + * + * @authors Xin Jing + * Phanish Suryanarayana + * + * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech. + */ + +#ifndef SQDENSITY_H +#define SQDENSITY_H + +#include "isddft.h" + +/** + * @brief Calculate electron density using SQ method + */ +void Calculate_elecDens_SQ(SPARC_OBJ *pSPARC, int SCFcount); + +void find_Efermi_SQ(SPARC_OBJ *pSPARC, int SCFcount); + +void Calculate_elecDens_Gauss(SPARC_OBJ *pSPARC); + + +/** + * @brief Compute column of density matrix using Gauss Quadrature + */ +void Gauss_density_matrix_col(SPARC_OBJ *pSPARC, int Nd, int npl, double *DMcol, double *V, double *w, double *D); + #endif \ No newline at end of file diff --git a/src/highT/include/sqEnergy.h b/src/linearScaling/include/sqEnergy.h similarity index 96% rename from src/highT/include/sqEnergy.h rename to src/linearScaling/include/sqEnergy.h index 4abc9c4b..97db3ceb 100644 --- a/src/highT/include/sqEnergy.h +++ b/src/linearScaling/include/sqEnergy.h @@ -1,67 +1,67 @@ -/** - * @file sqEnergy.h - * @brief This file contains the function declarations for SQ method. - * - * @authors Xin Jing - * Phanish Suryanarayana - * - * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech. - */ - -#ifndef SQENERGY_H -#define SQENERGY_H - -#include "isddft.h" - -/** - * @brief Calculate Band energy with SQ method - */ -double Calculate_Eband_SQ(SPARC_OBJ *pSPARC); - -/** - * @brief Calculate electronic entropy with SQ method - */ -double Calculate_electronicEntropy_SQ(SPARC_OBJ *pSPARC); - -/** - * @brief Calculate band energy with Gauss quadrature in SQ method - */ -double Calculate_Eband_SQ_Gauss(SPARC_OBJ *pSPARC, int DMnd, MPI_Comm comm); - -/** - * @brief Occupation constraints with Gauss quadrature - */ -double occ_constraint_SQ_gauss(SPARC_OBJ *pSPARC, double lambda_f); - -/** - * @brief Band energy function - * - * TODO: Can be removed and simply replace the code. - */ -double UbandFunc(double t, double lambda_f, double bet, int type); - -/** - * @brief Entropy function - */ -double EentFunc(double t, double lambda_f, double bet, int type); - - -/** - * @brief Calculate band energy with Gauss quadrature in SQ method - */ -double Calculate_Eband_SQ_Gauss(SPARC_OBJ *pSPARC, int DMnd, MPI_Comm comm); - - -/** - * @brief Calculate electronic entropy with Gauss quadrature in SQ method - */ -double Calculate_electronicEntropy_SQ_Gauss(SPARC_OBJ *pSPARC, int DMnd, MPI_Comm comm); - -/** - * @brief Compute repulsive energy correction for atoms having rc-overlap - * - * TODO: Add implementation from SQDFT - */ -void OverlapCorrection_SQ(SPARC_OBJ *pSPARC); - +/** + * @file sqEnergy.h + * @brief This file contains the function declarations for SQ method. + * + * @authors Xin Jing + * Phanish Suryanarayana + * + * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech. + */ + +#ifndef SQENERGY_H +#define SQENERGY_H + +#include "isddft.h" + +/** + * @brief Calculate Band energy with SQ method + */ +double Calculate_Eband_SQ(SPARC_OBJ *pSPARC); + +/** + * @brief Calculate electronic entropy with SQ method + */ +double Calculate_electronicEntropy_SQ(SPARC_OBJ *pSPARC); + +/** + * @brief Calculate band energy with Gauss quadrature in SQ method + */ +double Calculate_Eband_SQ_Gauss(SPARC_OBJ *pSPARC, int DMnd, MPI_Comm comm); + +/** + * @brief Occupation constraints with Gauss quadrature + */ +double occ_constraint_SQ_gauss(SPARC_OBJ *pSPARC, double lambda_f); + +/** + * @brief Band energy function + * + * TODO: Can be removed and simply replace the code. + */ +double UbandFunc(double t, double lambda_f, double bet, int type); + +/** + * @brief Entropy function + */ +double EentFunc(double t, double lambda_f, double bet, int type); + + +/** + * @brief Calculate band energy with Gauss quadrature in SQ method + */ +double Calculate_Eband_SQ_Gauss(SPARC_OBJ *pSPARC, int DMnd, MPI_Comm comm); + + +/** + * @brief Calculate electronic entropy with Gauss quadrature in SQ method + */ +double Calculate_electronicEntropy_SQ_Gauss(SPARC_OBJ *pSPARC, int DMnd, MPI_Comm comm); + +/** + * @brief Compute repulsive energy correction for atoms having rc-overlap + * + * TODO: Add implementation from SQDFT + */ +void OverlapCorrection_SQ(SPARC_OBJ *pSPARC); + #endif \ No newline at end of file diff --git a/src/highT/include/sqFinalization.h b/src/linearScaling/include/sqFinalization.h similarity index 83% rename from src/highT/include/sqFinalization.h rename to src/linearScaling/include/sqFinalization.h index 4fcedd6c..452d791f 100644 --- a/src/highT/include/sqFinalization.h +++ b/src/linearScaling/include/sqFinalization.h @@ -1,26 +1,31 @@ -/** - * @file sqFinalization.h - * @brief This file contains the function declarations for SQ method. - * - * @authors Xin Jing - * Phanish Suryanarayana - * - * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech. - */ - -#ifndef SQFINALIZATION_H -#define SQFINALIZATION_H - -#include "isddft.h" - -/** - * @brief Free all allocated memory spaces and communicators - */ -void Free_SQ(SPARC_OBJ *pSPARC); - -/** - * @brief Free SCF variables for SQ methods. - */ -void Free_scfvar_SQ(SPARC_OBJ *pSPARC); - +/** + * @file sqFinalization.h + * @brief This file contains the function declarations for SQ method. + * + * @authors Xin Jing + * Phanish Suryanarayana + * + * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech. + */ + +#ifndef SQFINALIZATION_H +#define SQFINALIZATION_H + +#include "isddft.h" + +/** + * @brief Free all allocated memory spaces and communicators + */ +void Free_SQ(SPARC_OBJ *pSPARC); + +/** + * @brief Free SCF variables for SQ methods. + */ +void Free_scfvar_SQ(SPARC_OBJ *pSPARC); + +/** + * @brief Free SCF variables for SQ-hybrid + */ +void free_exx_SQ(SPARC_OBJ *pSPARC); + #endif // SQFINALIZATION_H \ No newline at end of file diff --git a/src/highT/include/sqInitialization.h b/src/linearScaling/include/sqInitialization.h similarity index 87% rename from src/highT/include/sqInitialization.h rename to src/linearScaling/include/sqInitialization.h index 91f05e09..d00c904e 100644 --- a/src/highT/include/sqInitialization.h +++ b/src/linearScaling/include/sqInitialization.h @@ -1,20 +1,22 @@ -/** - * @file sqInitialization.h - * @brief This file contains the function declarations for SQ method. - * - * @authors Xin Jing - * Phanish Suryanarayana - * - * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech. - */ - -#ifndef SQINITIALIZATION_H -#define SQINITIALIZATION_H - -#include "isddft.h" -/** - * @brief Initialize SQ variables and create necessary communicators - */ -void init_SQ(SPARC_OBJ *pSPARC); - +/** + * @file sqInitialization.h + * @brief This file contains the function declarations for SQ method. + * + * @authors Xin Jing + * Phanish Suryanarayana + * + * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech. + */ + +#ifndef SQINITIALIZATION_H +#define SQINITIALIZATION_H + +#include "isddft.h" +/** + * @brief Initialize SQ variables and create necessary communicators + */ +void init_SQ(SPARC_OBJ *pSPARC); + +double memory_estimation_SQ(const SPARC_OBJ *pSPARC); + #endif // SQINITIALIZATION_H \ No newline at end of file diff --git a/src/highT/include/sqNlocVecRoutines.h b/src/linearScaling/include/sqNlocVecRoutines.h similarity index 97% rename from src/highT/include/sqNlocVecRoutines.h rename to src/linearScaling/include/sqNlocVecRoutines.h index 2c070e54..3b28a55c 100644 --- a/src/highT/include/sqNlocVecRoutines.h +++ b/src/linearScaling/include/sqNlocVecRoutines.h @@ -1,43 +1,43 @@ -/** - * @file sqNlocVecRoutines.h - * @brief This file contains the function declarations for SQ method. - * - * @authors Xin Jing - * Phanish Suryanarayana - * - * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech. - */ - -#ifndef SQNLOCVECROUTINES_H -#define SQNLOCVECROUTINES_H - -/** - * @brief This function gets the overlapping nodes of each Rcut cuboidal or spherical domain of - * each FD node in current domain and atoms and their images' rc spherical domain. In current - * implementation, only nloc_mem_flag in SQDFT is implemented, i.e., saving nonlocal projector - * chi matrix for each FD node. - * - * @TODO Implement the nloc_mem_flag option if memory issue happens. - */ -void GetNonlocalProjectorsForNode(SPARC_OBJ *pSPARC, NLOC_PROJ_OBJ *nlocProj, NLOC_PROJ_OBJ ***nlocProj_SQ, - ATOM_NLOC_INFLUENCE_OBJ *Atom_Influence_nloc, ATOM_NLOC_INFLUENCE_OBJ ***Atom_Influence_nloc_SQ, MPI_Comm comm); - -/** - * @brief Calculate Vnl times vectors in a matrix-free way. - */ -void Vnl_vec_mult_SQ(const SPARC_OBJ *pSPARC, int DMnd, ATOM_NLOC_INFLUENCE_OBJ *Atom_Influence_nloc, - NLOC_PROJ_OBJ *nlocProj, const double *x, double *Hx); - -/** - * @brief Calculate Vnl times vectors in a matrix-free way for force calculation. - */ -void Vnl_vec_mult_J_SQ(const SPARC_OBJ *pSPARC, int DMnd, int nd, ATOM_NLOC_INFLUENCE_OBJ *Atom_Influence_nloc, - NLOC_PROJ_OBJ *nlocProj, double *x, double *Vx); - -/** - * @brief Calculate Vnl times vectors in a matrix-free way for stress calculation. - */ -void Vnl_vec_mult_dir_SQ(const SPARC_OBJ *pSPARC, int DMnd, int nd, ATOM_NLOC_INFLUENCE_OBJ *Atom_Influence_nloc, - NLOC_PROJ_OBJ *nlocProj, int dir, double *x, double *Vx); - +/** + * @file sqNlocVecRoutines.h + * @brief This file contains the function declarations for SQ method. + * + * @authors Xin Jing + * Phanish Suryanarayana + * + * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech. + */ + +#ifndef SQNLOCVECROUTINES_H +#define SQNLOCVECROUTINES_H + +/** + * @brief This function gets the overlapping nodes of each Rcut cuboidal or spherical domain of + * each FD node in current domain and atoms and their images' rc spherical domain. In current + * implementation, only nloc_mem_flag in SQDFT is implemented, i.e., saving nonlocal projector + * chi matrix for each FD node. + * + * @TODO Implement the nloc_mem_flag option if memory issue happens. + */ +void GetNonlocalProjectorsForNode(SPARC_OBJ *pSPARC, NLOC_PROJ_OBJ *nlocProj, NLOC_PROJ_OBJ ***nlocProj_SQ, + ATOM_NLOC_INFLUENCE_OBJ *Atom_Influence_nloc, ATOM_NLOC_INFLUENCE_OBJ ***Atom_Influence_nloc_SQ, MPI_Comm comm); + +/** + * @brief Calculate Vnl times vectors in a matrix-free way. + */ +void Vnl_vec_mult_SQ(const SPARC_OBJ *pSPARC, int DMnd, ATOM_NLOC_INFLUENCE_OBJ *Atom_Influence_nloc, + NLOC_PROJ_OBJ *nlocProj, const double *x, double *Hx); + +/** + * @brief Calculate Vnl times vectors in a matrix-free way for force calculation. + */ +void Vnl_vec_mult_J_SQ(const SPARC_OBJ *pSPARC, int DMnd, int nd, ATOM_NLOC_INFLUENCE_OBJ *Atom_Influence_nloc, + NLOC_PROJ_OBJ *nlocProj, double *x, double *Vx); + +/** + * @brief Calculate Vnl times vectors in a matrix-free way for stress calculation. + */ +void Vnl_vec_mult_dir_SQ(const SPARC_OBJ *pSPARC, int DMnd, int nd, ATOM_NLOC_INFLUENCE_OBJ *Atom_Influence_nloc, + NLOC_PROJ_OBJ *nlocProj, int dir, double *x, double *Vx); + #endif \ No newline at end of file diff --git a/src/highT/include/sqParallelization.h b/src/linearScaling/include/sqParallelization.h similarity index 93% rename from src/highT/include/sqParallelization.h rename to src/linearScaling/include/sqParallelization.h index 8acec13b..bab4793a 100644 --- a/src/highT/include/sqParallelization.h +++ b/src/linearScaling/include/sqParallelization.h @@ -1,55 +1,56 @@ -/** - * @file sqParallelization.h - * @brief This file contains the function declarations for SQ method. - * - * @authors Xin Jing - * Phanish Suryanarayana - * - * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech. - */ - -#ifndef SQPARALLELIZATION_H -#define SQPARALLELIZATION_H - -/** - * @brief Set up sub-communicators for SQ method. - * - * Note: Part of the codes are copied and modified from the code in parallelization.c file - */ -void Setup_Comms_SQ(SPARC_OBJ *pSPARC); - -/** - * @brief Create communication topology for SQ type communication - * - * @param DMnxnynz Number of FD nodes of current processor in 3 directions - * @param np Number of processors in 3 directions for current cartesian topology - * @param cart Cartesian topology, where the SQ communicator is built on - * @param comm_sq The SQ communicator - * - * Note: SQ type communication is for each process getting all values within their - * P.R. domain (Process + Rcut). It is different from Laplacian type communication - * for orthogonal systems, but similar to Lap communication for unorthogonal systems. - */ -void Comm_topologies_sq(SPARC_OBJ *pSPARC, int DMnxnynz[3], int np[3], MPI_Comm cart, MPI_Comm *comm_sq); - -/** - * @brief Transferring Veff to PR domain use SQ type communication - */ -void Transfer_Veff_PR(SPARC_OBJ *pSPARC, double *Veff_PR, MPI_Comm comm_sq); - -/** - * @brief Create a D2D object for communication from SQ domain to phi domain - */ -void create_D2D_sq2phi(SPARC_OBJ *pSPARC); - -/** - * @brief Transferring electron density from SQ domain to phi domain using D2D - */ -void TransferDensity_sq2phi(SPARC_OBJ *pSPARC, double *rho_send, double *rho_recv); - -/** - * @brief Transferring Veff from phi domain to SQ domain using D2D - */ -void TransferVeff_phi2sq(SPARC_OBJ *pSPARC, double *Veff_send, double *Veff_recv); - +/** + * @file sqParallelization.h + * @brief This file contains the function declarations for SQ method. + * + * @authors Xin Jing + * Phanish Suryanarayana + * + * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech. + */ + +#ifndef SQPARALLELIZATION_H +#define SQPARALLELIZATION_H + +/** + * @brief Set up sub-communicators for SQ method. + * + * Note: Part of the codes are copied and modified from the code in parallelization.c file + */ +void Setup_Comms_SQ(SPARC_OBJ *pSPARC); + +/** + * @brief Create communication topology for SQ type communication + * + * @param DMnxnynz Number of FD nodes of current processor in 3 directions + * @param np Number of processors in 3 directions for current cartesian topology + * @param cart Cartesian topology, where the SQ communicator is built on + * @param comm_sq The SQ communicator + * + * Note: SQ type communication is for each process getting all values within their + * P.R. domain (Process + Rcut). It is different from Laplacian type communication + * for orthogonal systems, but similar to Lap communication for unorthogonal systems. + */ +void Comm_topologies_sq(SPARC_OBJ *pSPARC, int DMnxnynz[3], int np[3], MPI_Comm cart, MPI_Comm *comm_sq); + +/** + * @brief Transferring Veff to PR domain use SQ type communication + */ +void Transfer_Veff_PR(SPARC_OBJ *pSPARC, double *Veff_PR, MPI_Comm comm_sq); + +/** + * @brief Create a D2D object for communication from SQ domain to phi domain + */ +void create_D2D_sq2phi(SPARC_OBJ *pSPARC); + +/** + * @brief Transferring electron density from SQ domain to phi domain using D2D + */ +void TransferDensity_sq2phi(SPARC_OBJ *pSPARC, double *rho_send, double *rho_recv); + +/** + * @brief Transferring Veff from phi domain to SQ domain using D2D + */ +void TransferVeff_phi2sq(SPARC_OBJ *pSPARC, double *Veff_send, double *Veff_recv); + +void TransferVeff_sq2sqext(SPARC_OBJ *pSPARC, double *Veff_send, double *Veff_recv); #endif \ No newline at end of file diff --git a/src/highT/include/sqProperties.h b/src/linearScaling/include/sqProperties.h similarity index 88% rename from src/highT/include/sqProperties.h rename to src/linearScaling/include/sqProperties.h index 3e623de3..59b6a055 100644 --- a/src/highT/include/sqProperties.h +++ b/src/linearScaling/include/sqProperties.h @@ -1,48 +1,53 @@ -/** - * @file sqProperties.h - * @brief This file contains the function declarations for SQ method. - * - * @authors Xin Jing - * Phanish Suryanarayana - * - * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech. - */ - -#ifndef SQPROPERTIES_H -#define SQPROPERTIES_H - -#include "isddft.h" - -/** - * @brief Calculate nonlocal forces using SQ method - */ -void Calculate_nonlocal_forces_SQ(SPARC_OBJ *pSPARC); - -/** - * @brief Calculate nonlocal term of pressure in SQ method - */ -void Calculate_nonlocal_pressure_SQ(SPARC_OBJ *pSPARC); - -/** - * @brief Calculate nonlocal and kinetic term of stress in SQ method - */ -void Calculate_nonlocal_kinetic_stress_SQ(SPARC_OBJ *pSPARC); - -/** - * @brief Compute repulsive force correction for atoms having rc-overlap - * - * TODO: Add implementation from SQDFT - */ -void OverlapCorrection_forces_SQ(SPARC_OBJ *pSPARC); - -/** - * @brief Calculate second derivative of 1 point - */ -double D2_1point(double *vec, int N, double *D2_stencil_coeffs, int FDn, int stride); - -/** - * @brief Calculate first derivative of 1 point - */ -double D1_1point(double *vec, int N, double *D1_stencil_coeffs, int FDn, int stride); - +/** + * @file sqProperties.h + * @brief This file contains the function declarations for SQ method. + * + * @authors Xin Jing + * Phanish Suryanarayana + * + * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech. + */ + +#ifndef SQPROPERTIES_H +#define SQPROPERTIES_H + +#include "isddft.h" + +/** + * @brief Calculate nonlocal forces using SQ method + */ +void Calculate_nonlocal_forces_SQ(SPARC_OBJ *pSPARC); + +/** + * @brief Calculate nonlocal term of pressure in SQ method + */ +void Calculate_nonlocal_pressure_SQ(SPARC_OBJ *pSPARC); + +/** + * @brief Calculate nonlocal and kinetic term of stress in SQ method + */ +void Calculate_nonlocal_kinetic_stress_SQ(SPARC_OBJ *pSPARC); + +/** + * @brief Compute repulsive force correction for atoms having rc-overlap + * + * TODO: Add implementation from SQDFT + */ +void OverlapCorrection_forces_SQ(SPARC_OBJ *pSPARC); + +/** + * @brief Calculate second derivative of 1 point + */ +double D2_1point(double *vec, int N, double *D2_stencil_coeffs, int FDn, int stride); + +/** + * @brief Calculate first derivative of 1 point + */ +double D1_1point(double *vec, int N, double *D1_stencil_coeffs, int FDn, int stride); + +/** + * @brief symmetrize SQ stress + */ +void symmetrize_stress_SQ(double *stress_out, double *stress_in); + #endif \ No newline at end of file diff --git a/src/highT/sq.c b/src/linearScaling/sq.c similarity index 85% rename from src/highT/sq.c rename to src/linearScaling/sq.c index 7a6175d1..b12ce357 100644 --- a/src/highT/sq.c +++ b/src/linearScaling/sq.c @@ -22,7 +22,6 @@ #endif #include "sq.h" -#include "sqtool.h" #include "occupation.h" #include "parallelization.h" #include "tools.h" @@ -30,6 +29,8 @@ #include "sqParallelization.h" #include "sqEnergy.h" #include "tools.h" +#include "electrostatics.h" +#include "sqHighTExactExchange.h" #ifdef SPARCX_ACCEL #include "accel.h" @@ -56,11 +57,10 @@ * * @param scf_iter The scf iteration counter */ -void GaussQuadrature(SPARC_OBJ *pSPARC, int SCFCount) { +void GaussQuadrature(SPARC_OBJ *pSPARC, int SCFCount, int spn_i) { if (pSPARC->pSQ->dmcomm_SQ == MPI_COMM_NULL) return; int nd, rank; - int *nloc, DMnx, DMny, DMnz, DMnxny, DMnd; - int DMnx_PR, DMny_PR, DMnxny_PR; + int *nloc, DMnx, DMny, DMnz, DMnd; int Nx_loc, Ny_loc; double lambda_min, lambda_max, lambda_min_MIN, lambda_max_MAX, x1, x2, *t0; double time1, time2; @@ -69,34 +69,21 @@ void GaussQuadrature(SPARC_OBJ *pSPARC, int SCFCount) { nloc = pSQ->nloc; DMnx = pSQ->DMnx_SQ; DMny = pSQ->DMny_SQ; - DMnz = pSQ->DMnz_SQ; - DMnxny = DMnx * DMny; + DMnz = pSQ->DMnz_SQ; DMnd = pSQ->DMnd_SQ; - DMnx_PR = pSQ->DMnx_PR; - DMny_PR = pSQ->DMny_PR; - DMnxny_PR = DMnx_PR * DMny_PR; Nx_loc = pSQ->Nx_loc; Ny_loc = pSQ->Ny_loc; MPI_Comm_rank(pSQ->dmcomm_SQ, & rank); ////////////////////////////////////////////////////////////////////// - // Step 1, get local Veff - // Step 2, communicate to get full values for PR domain - restrict_to_subgrid(pSQ->Veff_loc_SQ, pSQ->Veff_PR, - DMnx_PR, DMnx, DMnxny_PR, DMnxny, - nloc[0], nloc[0]+DMnx-1, nloc[1], nloc[1]+DMny-1, nloc[2], nloc[2]+DMnz-1, - 0, 0, 0); - - // This barrier fixed the severe slowdown of MPI communication on hive - Transfer_Veff_PR(pSPARC, pSQ->Veff_PR, pSQ->SQ_dist_graph_comm); #ifdef DEBUG time2 = MPI_Wtime(); #endif #ifdef SPARCX_ACCEL - if (pSPARC->useACCEL == 1 && pSPARC->cell_typ == 0) + if (pSPARC->useACCEL == 1 && pSPARC->cell_typ == 0 && pSPARC->usefock <=1) { - ACCEL_SQ_LanczosAlgorithm_gauss(pSPARC, DMnx, DMny, DMnz, &lambda_min, &lambda_max); + ACCEL_SQ_LanczosAlgorithm_gauss(pSPARC, DMnx, DMny, DMnz, &lambda_min, &lambda_max); } else #endif // SPARCX_ACCEL @@ -106,11 +93,11 @@ void GaussQuadrature(SPARC_OBJ *pSPARC, int SCFCount) { for (nd = 0; nd < DMnd; nd ++) { // initialize t0 as identity vector memset(t0, 0, sizeof(double)*pSQ->Nd_loc); - t0[center] = 1.0; + t0[center] = 1.0; - LanczosAlgorithm_gauss(pSPARC, t0, &lambda_min, &lambda_max, nd); - pSQ->mineig[nd] = lambda_min; - pSQ->maxeig[nd] = lambda_max; + LanczosAlgorithm_gauss(pSPARC, t0, &lambda_min, &lambda_max, nd, spn_i); + pSQ->mineig[nd+spn_i*DMnd] = lambda_min; + pSQ->maxeig[nd+spn_i*DMnd] = lambda_max; } free(t0); } @@ -122,58 +109,6 @@ void GaussQuadrature(SPARC_OBJ *pSPARC, int SCFCount) { time1 = MPI_Wtime(); if(!rank) printf("Rank %d finished Lanczos taking %.3f ms\n",rank, (time1-time2)*1e3); #endif - - // Find Fermi energy (Efermi) - // For the first SCF without Efermi, communicate across procs to find global - // lambda_min and lambda_max to give as input guesses for Brent's algorithm - // TODO: ADD Newton Raphson method in SQDFT here. - if (SCFCount == 0) { - for (nd = 0; nd < DMnd; nd ++) { - if (nd == 0) { - lambda_min_MIN = pSQ->mineig[nd]; - lambda_max_MAX = pSQ->maxeig[nd]; - } else { - if (pSQ->mineig[nd] < lambda_min_MIN) - lambda_min_MIN = pSQ->mineig[nd]; - if (pSQ->maxeig[nd] > lambda_max_MAX) - lambda_max_MAX = pSQ->maxeig[nd]; - } - } - - MPI_Allreduce(&lambda_max_MAX, &lambda_max, 1, MPI_DOUBLE, MPI_MAX, pSQ->dmcomm_SQ); - MPI_Allreduce(&lambda_min_MIN, &lambda_min, 1, MPI_DOUBLE, MPI_MIN, pSQ->dmcomm_SQ); - } - - x1 = (SCFCount > 0) ? pSPARC->Efermi - 2.0 : min(lambda_min - 1, -6.907755278982137*(1/pSPARC->Beta)); - x2 = (SCFCount > 0) ? pSPARC->Efermi + 2.0 : lambda_max + 1.0; - pSPARC->Efermi = Calculate_FermiLevel(pSPARC, x1, x2, 1e-12, 100, occ_constraint_SQ_gauss); - - #ifdef DEBUG - time2 = MPI_Wtime(); - if(!rank) printf("Rank %d Wating and finding fermi level takes %.3f ms\n",rank, (time2-time1)*1e3); - #endif - - // Calculate Electron Density - double rho_pc, *rho; - rho = (double *) malloc(sizeof(double) * DMnd); - for (int i = 0; i < DMnd; i++) { - rho_pc = 0.0; - for (int j = 0; j < pSPARC->SQ_npl_g; j++) { - rho_pc += pSQ->gwt[i][j] * smearing_function( - pSPARC->Beta, pSQ->gnd[i][j], pSPARC->Efermi, pSPARC->elec_T_type); - } - rho[i] = 2 * rho_pc / pSPARC->dV; - } - - #ifdef DEBUG - time1 = MPI_Wtime(); - if(!rank) printf("Rank %d, calculating electron density takes %.3f ms\n",rank, (time1-time2)*1e3); - #endif - - // Transfer rho into phi domain - TransferDensity_sq2phi(pSPARC, rho, pSPARC->electronDens); - - free(rho); } @@ -185,12 +120,13 @@ void GaussQuadrature(SPARC_OBJ *pSPARC, int SCFCount) { * @param lambda_max maximal eigenvale * @param nd FD node index in current process domain */ -void LanczosAlgorithm_gauss(SPARC_OBJ *pSPARC, double *vkm1, double *lambda_min, double *lambda_max, int nd) { - int rank, i; +void LanczosAlgorithm_gauss(SPARC_OBJ *pSPARC, double *vkm1, double *lambda_min, double *lambda_max, int nd, int spn_i) { + int rank; MPI_Comm_rank(MPI_COMM_WORLD, & rank); SQ_OBJ* pSQ = pSPARC->pSQ; double *vk, *vkp1, val, *aa, *bb; + int DMnd_SQ = pSQ->DMnd_SQ; int Nd_loc = pSQ->Nd_loc; aa = (double *) malloc(sizeof(double)*pSPARC->SQ_npl_g); bb = (double *) malloc(sizeof(double)*pSPARC->SQ_npl_g); @@ -199,9 +135,10 @@ void LanczosAlgorithm_gauss(SPARC_OBJ *pSPARC, double *vkm1, double *lambda_min, Vector2Norm(vkm1, Nd_loc, &val, MPI_COMM_SELF); - int le_count = 0; - double *lanczos_vec = (pSPARC->SQ_gauss_mem == 1) ? pSQ->lanczos_vec_all[nd] : pSQ->lanczos_vec; + size_t le_count = 0; + double *lanczos_vec = (pSPARC->sqHighTFlag == 1) ? pSQ->lanczos_vec_all[nd + spn_i*DMnd_SQ] : pSQ->lanczos_vec; + size_t i; for (i = 0; i < Nd_loc; i++) { vkm1[i] = vkm1[i]/val; lanczos_vec[le_count ++] = vkm1[i]; @@ -259,7 +196,7 @@ void LanczosAlgorithm_gauss(SPARC_OBJ *pSPARC, double *vkm1, double *lambda_min, count = count + 1; } - TridiagEigenSolve_gauss(pSPARC, aa, bb, nd, lambda_min , lambda_max); + TridiagEigenSolve_gauss(pSPARC, aa, bb, nd, spn_i, lambda_min , lambda_max); free(vk); free(vkp1); @@ -276,11 +213,12 @@ void LanczosAlgorithm_gauss(SPARC_OBJ *pSPARC, double *vkm1, double *lambda_min, * @param lambda_min minimal eigenvale * @param lambda_max maximal eigenvale */ -void TridiagEigenSolve_gauss(SPARC_OBJ *pSPARC, double *diag, double *subdiag, int nd, double *lambda_min, double *lambda_max) { +void TridiagEigenSolve_gauss(SPARC_OBJ *pSPARC, double *diag, double *subdiag, int nd, int spn_i, double *lambda_min, double *lambda_max) { int m, l, iter, i, j, k, n; double s, r, p, g, f, dd, c, b, *d, *e, **z; SQ_OBJ* pSQ = pSPARC->pSQ; + int DMnd_SQ = pSQ->DMnd_SQ; n = pSPARC->SQ_npl_g; d = (double *) malloc(sizeof(double) * n); e = (double *) malloc(sizeof(double) * n); @@ -355,11 +293,11 @@ void TridiagEigenSolve_gauss(SPARC_OBJ *pSPARC, double *diag, double *subdiag, i } for (i = 0; i < n; i++) { - pSQ->gnd[nd][i] = d[i] ; - pSQ->gwt[nd][i] = z[0][i] * z[0][i]; + pSQ->gnd[nd+spn_i*DMnd_SQ][i] = d[i] ; + pSQ->gwt[nd+spn_i*DMnd_SQ][i] = z[0][i] * z[0][i]; } - double *w = (pSPARC->SQ_gauss_mem == 1) ? pSQ->w_all[nd] : pSQ->w; + double *w = (pSPARC->sqHighTFlag == 1) ? pSQ->w_all[nd+spn_i*DMnd_SQ] : pSQ->w; int count = 0; // Save all eigenvectors w for (i = 0; i < n; i++) { @@ -374,7 +312,7 @@ void TridiagEigenSolve_gauss(SPARC_OBJ *pSPARC, double *diag, double *subdiag, i if (d[i] > * lambda_max) { *lambda_max = d[i]; } else if (d[i] < * lambda_min) { - * lambda_min = d[i]; + *lambda_min = d[i]; } } // free memory @@ -405,6 +343,10 @@ void HsubTimesVec(SPARC_OBJ *pSPARC, const double *x, const int nd, double *Hx) // Apply nonlocal projector Vnl_vec_mult_SQ(pSPARC, pSQ->Nd_loc, pSPARC->Atom_Influence_nloc_SQ[nd], pSPARC->nlocProj_SQ[nd], x, Hx); + + if ((pSPARC->usefock > 0) && (pSPARC->usefock % 2 == 0)) { + exact_exchange_potential_SQ(pSPARC, x, nd, Hx); + } } @@ -463,7 +405,7 @@ void Lap_vec_mult_orth_SQ( restrict_to_subgrid(x, x_ex, Nx_ex, Nx_loc, NxNy_ex, NxNy_loc, FDn, Nx_loc+FDn-1, FDn, Ny_loc+FDn-1, FDn, Nz_loc+FDn-1, - 0, 0, 0); + 0, 0, 0, sizeof(double)); int stride_y_v = pSQ->DMnx_PR; int stride_z_v = pSQ->DMnx_PR * pSQ->DMny_PR; @@ -706,3 +648,5 @@ void stencil_3axis_thread_radius6_sq( } } + + diff --git a/src/linearScaling/sqDensity.c b/src/linearScaling/sqDensity.c new file mode 100644 index 00000000..527e282f --- /dev/null +++ b/src/linearScaling/sqDensity.c @@ -0,0 +1,199 @@ +/*** + * @file sqProperties.c + * @brief This file contains the functions for force calculation using SQ method. + * + * @authors Xin Jing + * Phanish Suryanarayana + * + * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech. + */ + +#include +#include +#include +#include +#include +#include +#include +/** BLAS and LAPACK routines */ +#ifdef USE_MKL + #include +#else + #include + #include +#endif + +#include "sq.h" +#include "sqDensity.h" +#include "sqEnergy.h" +#include "occupation.h" +#include "tools.h" +#include "sqParallelization.h" +#include "electronDensity.h" + + +#define max(a,b) ((a)>(b)?(a):(b)) +#define min(a,b) ((a)<(b)?(a):(b)) +#define SIGN(a, b) ((b) >= 0.0 ? fabs(a) : -fabs(a)) + +#define TEMP_TOL (1e-14) + + +/** + * @brief Calculate electron density using SQ method + */ +void Calculate_elecDens_SQ(SPARC_OBJ *pSPARC, int SCFcount) { + SQ_OBJ *pSQ = pSPARC->pSQ; + int DMnd = pSQ->DMnd_SQ; + + // Gauss Quadrature for electron density + for (int spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) { + // communicate to get full values for PR domain + int spn_g = spn_i + pSPARC->spin_start_indx; + TransferVeff_sq2sqext(pSPARC, pSQ->Veff_loc_SQ + spn_g * DMnd, pSQ->Veff_PR); + + // perform Gauss Quadrature + GaussQuadrature(pSPARC, SCFcount, spn_i); + } + + // find Fermi energy (Efermi) + find_Efermi_SQ(pSPARC, SCFcount); + + // Calculate Electron Density + Calculate_elecDens_Gauss(pSPARC); + + if (pSPARC->spin_typ == 1) { + Calculate_Magz(pSPARC, pSPARC->Nd_d, pSPARC->mag, pSPARC->electronDens+pSPARC->Nd_d, pSPARC->electronDens+2*pSPARC->Nd_d); // magz + } +} + + +// TODO: ADD Newton Raphson method in SQDFT here. +void find_Efermi_SQ(SPARC_OBJ *pSPARC, int SCFcount) +{ + int rank; + MPI_Comm_rank(MPI_COMM_WORLD, &rank); + if (pSPARC->pSQ->dmcomm_SQ == MPI_COMM_NULL) return; + + SQ_OBJ *pSQ = pSPARC->pSQ; + int DMnd = pSQ->DMnd_SQ; + +#ifdef DEBUG + double t1 = MPI_Wtime(); +#endif + + double lambda_min = DBL_MAX; + double lambda_max = DBL_MIN; + + // For the first SCF without Efermi, communicate across procs to find global + // lambda_min and lambda_max to give as input guesses for Brent's algorithm + if (SCFcount == 0) { + for (int nd = 0; nd < DMnd * pSPARC->Nspin_spincomm; nd++) { + lambda_min = min(lambda_min, pSQ->mineig[nd]); + lambda_max = max(lambda_max, pSQ->maxeig[nd]); + } + MPI_Allreduce(MPI_IN_PLACE, &lambda_max, 1, MPI_DOUBLE, MPI_MAX, pSQ->dmcomm_SQ); + MPI_Allreduce(MPI_IN_PLACE, &lambda_min, 1, MPI_DOUBLE, MPI_MIN, pSQ->dmcomm_SQ); + + if (pSPARC->npspin > 1) { + MPI_Allreduce(MPI_IN_PLACE, &lambda_max, 1, MPI_DOUBLE, MPI_MAX, pSPARC->spin_bridge_comm); + MPI_Allreduce(MPI_IN_PLACE, &lambda_min, 1, MPI_DOUBLE, MPI_MIN, pSPARC->spin_bridge_comm); + } + } + + double x1 = (SCFcount > 0) ? pSPARC->Efermi - 2.0 : min(lambda_min - 1, -6.907755278982137*(1/pSPARC->Beta)); + double x2 = (SCFcount > 0) ? pSPARC->Efermi + 2.0 : lambda_max + 1.0; + pSPARC->Efermi = Calculate_FermiLevel(pSPARC, x1, x2, 1e-12, 100, occ_constraint_SQ_gauss); + +#ifdef DEBUG + double t2 = MPI_Wtime(); + if(!rank) printf("Rank %d Waiting and finding fermi level %.6f takes %.3f ms\n",rank, pSPARC->Efermi, (t2-t1)*1e3); +#endif + +} + + +void Calculate_elecDens_Gauss(SPARC_OBJ *pSPARC) +{ + int rank; + MPI_Comm_rank(MPI_COMM_WORLD, &rank); + // if (pSPARC->pSQ->dmcomm_SQ == MPI_COMM_NULL) return; + + SQ_OBJ *pSQ = pSPARC->pSQ; + int DMnd = pSQ->DMnd_SQ; + +#ifdef DEBUG + double t1 = MPI_Wtime(); +#endif + + double *rho = (double *) calloc(DMnd * pSPARC->Nspdentd, sizeof(double)); + double *rho_ = rho + (pSPARC->Nspin-1) * DMnd; // Nspin here is only 1 and 2 + + for (int spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) { + int spn_g = spn_i + pSPARC->spin_start_indx; + for (int i = 0; i < DMnd; i++) { + double rho_pc = 0.0; + for (int j = 0; j < pSPARC->SQ_npl_g; j++) { + rho_pc += pSQ->gwt[i + spn_i * DMnd][j] * smearing_function( + pSPARC->Beta, pSQ->gnd[i + spn_i * DMnd][j], pSPARC->Efermi, pSPARC->elec_T_type); + } + rho_[i + spn_g*DMnd] = pSPARC->occfac * rho_pc / pSPARC->dV; + } + } + + if (pSPARC->npspin > 1) { + MPI_Allreduce(MPI_IN_PLACE, rho, pSPARC->Nspdentd*DMnd, MPI_DOUBLE, MPI_SUM, pSPARC->spin_bridge_comm); + } + + if (pSPARC->Nspin > 1) { + for (int i = 0; i < DMnd; i++) { + rho[i] = rho[DMnd+i] + rho[DMnd*2+i]; + } + } + +#ifdef DEBUG + double t2 = MPI_Wtime(); + if (!rank) printf("rank %d, calculating electron density takes %.3f ms\n",rank, (t2-t1)*1e3); +#endif + + for (int n = 0; n < pSPARC->Nspdentd; n++) { + TransferDensity_sq2phi(pSPARC, rho+n*DMnd, pSPARC->electronDens + n*pSPARC->Nd_d); + } + +#ifdef DEBUG + t1 = MPI_Wtime(); + if (!rank) printf("rank %d, transferring electron denisty into phi domain takes %.3f ms\n",rank, (t1-t2)*1e3); +#endif + free(rho); +} + + + +/** + * @brief Compute column of density matrix using Gauss Quadrature + */ +void Gauss_density_matrix_col(SPARC_OBJ *pSPARC, int Nd, int npl, double *DMcol, double *V, double *w, double *D) +{ + double *wte1 = (double *) calloc(sizeof(double), npl); + double *gdwte1 = (double *) calloc(sizeof(double), npl); + double *wgdwte1 = (double *) calloc(sizeof(double), npl); + + for (int j = 0; j < npl; j++) { + wte1[j] = w[j * npl]; + } + + for (int j = 0; j < npl; j++) { + gdwte1[j] = wte1[j] * smearing_function( + pSPARC->Beta, D[j], pSPARC->Efermi, pSPARC->elec_T_type); + } + + cblas_dgemv (CblasColMajor, CblasNoTrans, npl, npl, 1.0, + w, npl, gdwte1, 1, 0.0, wgdwte1, 1); + + cblas_dgemv (CblasColMajor, CblasNoTrans, Nd, npl, 1.0/pSPARC->dV, + V, Nd, wgdwte1, 1, 0.0, DMcol, 1); + + free(wte1); + free(gdwte1); + free(wgdwte1); +} \ No newline at end of file diff --git a/src/highT/sqEnergy.c b/src/linearScaling/sqEnergy.c similarity index 70% rename from src/highT/sqEnergy.c rename to src/linearScaling/sqEnergy.c index af0c7be2..ec0d89e0 100644 --- a/src/highT/sqEnergy.c +++ b/src/linearScaling/sqEnergy.c @@ -71,15 +71,23 @@ double Calculate_Eband_SQ_Gauss(SPARC_OBJ *pSPARC, int DMnd, MPI_Comm comm) { MPI_Comm_size(comm, &size); Eband = 0.0; - for (i = 0; i < DMnd; i++) { - ebs = 0.0; - for (j = 0; j < pSPARC->SQ_npl_g; j++) { - ebs = ebs + UbandFunc(pSQ->gnd[i][j], pSPARC->Efermi, pSPARC->Beta, pSPARC->elec_T_type) * pSQ->gwt[i][j]; + for (int spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) { + for (i = 0; i < DMnd; i++) { + ebs = 0.0; + for (j = 0; j < pSPARC->SQ_npl_g; j++) { + ebs = ebs + UbandFunc(pSQ->gnd[i + spn_i*DMnd][j], pSPARC->Efermi, pSPARC->Beta, pSPARC->elec_T_type) * pSQ->gwt[i + spn_i*DMnd][j]; + } + Eband += pSPARC->occfac * ebs; } - Eband += 2 * ebs; } - if (size > 1) + + if (size > 1) { MPI_Allreduce(MPI_IN_PLACE, &Eband, 1, MPI_DOUBLE, MPI_SUM, comm); + } + + if (pSPARC->npspin > 1) { + MPI_Allreduce(MPI_IN_PLACE, &Eband, 1, MPI_DOUBLE, MPI_SUM, pSPARC->spin_bridge_comm); + } return Eband; } @@ -97,16 +105,23 @@ double Calculate_electronicEntropy_SQ_Gauss(SPARC_OBJ *pSPARC, int DMnd, MPI_Com MPI_Comm_size(comm, &size); Entropy = 0.0; - for (i = 0; i < DMnd; i++) { - // entropy energy - ent = 0.0; - for (j = 0; j < pSPARC->SQ_npl_g; j++) { - ent = ent + EentFunc(pSQ->gnd[i][j], pSPARC->Efermi, pSPARC->Beta, pSPARC->elec_T_type) * pSQ->gwt[i][j]; + for (int spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) { + for (i = 0; i < DMnd; i++) { + // entropy energy + ent = 0.0; + for (j = 0; j < pSPARC->SQ_npl_g; j++) { + ent = ent + EentFunc(pSQ->gnd[i + spn_i*DMnd][j], pSPARC->Efermi, pSPARC->Beta, pSPARC->elec_T_type) * pSQ->gwt[i + spn_i*DMnd][j]; + } + Entropy += pSPARC->occfac * ent/pSPARC->Beta; } - Entropy += 2 * ent/pSPARC->Beta; } - if (size > 1) + if (size > 1) { MPI_Allreduce(MPI_IN_PLACE, &Entropy, 1, MPI_DOUBLE, MPI_SUM, comm); + } + + if (pSPARC->npspin > 1) { + MPI_Allreduce(MPI_IN_PLACE, &Entropy, 1, MPI_DOUBLE, MPI_SUM, pSPARC->spin_bridge_comm); + } return Entropy; } @@ -115,23 +130,27 @@ double Calculate_electronicEntropy_SQ_Gauss(SPARC_OBJ *pSPARC, int DMnd, MPI_Com * @brief Occupation constraints with Gauss quadrature */ double occ_constraint_SQ_gauss(SPARC_OBJ *pSPARC, double lambda_f) { + if (pSPARC->spincomm_index < 0) return 0.0; + int k, j, rank; - double g, fval, g_global; + double g, fval; SQ_OBJ* pSQ = pSPARC->pSQ; MPI_Comm_rank(pSQ->dmcomm_SQ, &rank); - g = 0.0; - for (k = 0; k < pSQ->DMnd_SQ; k++) { + g = 0.0; + for (k = 0; k < pSQ->DMnd_SQ*pSPARC->Nspin_spincomm; k++) { for (j = 0; j < pSPARC->SQ_npl_g; j++) { - g += 2 * pSQ->gwt[k][j] * smearing_function( + g += pSPARC->occfac * pSQ->gwt[k][j] * smearing_function( pSPARC->Beta, pSQ->gnd[k][j], lambda_f, pSPARC->elec_T_type); } } - MPI_Allreduce(&g, &g_global, 1, MPI_DOUBLE, MPI_SUM, pSQ->dmcomm_SQ); - g = g_global; + MPI_Allreduce(MPI_IN_PLACE, &g, 1, MPI_DOUBLE, MPI_SUM, pSQ->dmcomm_SQ); + + if (pSPARC->npspin > 1) { + MPI_Allreduce(MPI_IN_PLACE, &g, 1, MPI_DOUBLE, MPI_SUM, pSPARC->spin_bridge_comm); + } - // fval = (g - (-pSQ->Ncharge))/(-1*pSQ->Ncharge); fval = (g - pSPARC->PosCharge)/pSPARC->PosCharge; return fval; } diff --git a/src/highT/sqFinalization.c b/src/linearScaling/sqFinalization.c similarity index 78% rename from src/highT/sqFinalization.c rename to src/linearScaling/sqFinalization.c index c623e66c..402a5790 100644 --- a/src/highT/sqFinalization.c +++ b/src/linearScaling/sqFinalization.c @@ -15,6 +15,8 @@ #include "sqFinalization.h" #include "parallelization.h" #include "tools.h" +#include "electrostatics.h" +#include "kroneckerLaplacian.h" /** * @brief Free all allocated memory spaces and communicators @@ -51,7 +53,7 @@ void Free_SQ(SPARC_OBJ *pSPARC) { free(pSQ->Veff_loc_SQ); free(pSQ->x_ex); - if (pSPARC->SQ_gauss_mem == 1) { + if (pSPARC->sqHighTFlag == 1) { for (i = 0; i < pSQ->DMnd_SQ; i++) { free(pSQ->lanczos_vec_all[i]); free(pSQ->w_all[i]); @@ -63,21 +65,24 @@ void Free_SQ(SPARC_OBJ *pSPARC) { free(pSQ->w); } - MPI_Comm_free(&pSQ->SQ_dist_graph_comm); - - free(pSQ->SqInd->scounts); - free(pSQ->SqInd->sdispls); - free(pSQ->SqInd->rcounts); - free(pSQ->SqInd->rdispls); - - free(pSQ->SqInd->x_scounts); - free(pSQ->SqInd->y_scounts); - free(pSQ->SqInd->z_scounts); - free(pSQ->SqInd->x_rcounts); - free(pSQ->SqInd->y_rcounts); - free(pSQ->SqInd->z_rcounts); + if (pSPARC->usefock) { + for (int i = 0; i < pSQ->DMnd_SQ; i++) + free(pSQ->Dn[i]); + free(pSQ->Dn); + for (int i = 0; i < pSQ->DMnd_PR; i++) + free(pSQ->Dn_exx[i]); + free(pSQ->Dn_exx); + free_exx_SQ(pSPARC); + } - free(pSQ->SqInd); + free_D2Dext_Target(pSQ->d2dext_dmcomm_sq, pSQ->dmcomm_d2dext_sq); + free_D2Dext_Target(pSQ->d2dext_dmcomm_sq_ext, pSQ->dmcomm_d2dext_sq); + free(pSQ->d2dext_dmcomm_sq); + free(pSQ->d2dext_dmcomm_sq_ext); + if (pSQ->dmcomm_d2dext_sq != MPI_COMM_NULL) + MPI_Comm_free(&pSQ->dmcomm_d2dext_sq); + MPI_Comm_free(&pSPARC->spincomm); + MPI_Comm_free(&pSPARC->spin_bridge_comm); MPI_Comm_free(&pSQ->dmcomm_SQ); free(pSPARC->pSQ); } @@ -166,3 +171,27 @@ void Free_scfvar_SQ(SPARC_OBJ *pSPARC) { } +/** + * @brief Free SCF variables for SQ-hybrid + */ +void free_exx_SQ(SPARC_OBJ *pSPARC) +{ + SQ_OBJ *pSQ = pSPARC->pSQ; + if (pSQ->dmcomm_SQ == MPI_COMM_NULL) return; + + free_kron_Lap(pSQ->kron_lap); + free(pSQ->kron_lap); + free_multipole_expansion(pSQ->MpExp_exx, MPI_COMM_SELF); + free(pSQ->MpExp_exx); + if (pSPARC->ExxAcc == 1) { + free(pSQ->basis); + int nExxPot = (pSPARC->SQ_highT_hybrid_gauss_mem == 1) ? pSQ->DMnd_SQ : 1; + for (int i = 0; i < nExxPot; i++) { + free(pSQ->exxPot[i]); + } + free(pSQ->exxPot); + } + if (strcmpi(pSPARC->XC,"HSE") == 0) { + free(pSQ->erfcR); + } +} diff --git a/src/highT/sqInitialization.c b/src/linearScaling/sqInitialization.c similarity index 52% rename from src/highT/sqInitialization.c rename to src/linearScaling/sqInitialization.c index 3b3143fb..fe139fa7 100644 --- a/src/highT/sqInitialization.c +++ b/src/linearScaling/sqInitialization.c @@ -16,8 +16,25 @@ #include #include +/** BLAS and LAPACK routines */ +#ifdef USE_MKL + #define MKL_Complex16 double _Complex + #include +#else + #include + #include +#endif + #include "sqInitialization.h" -#include "sqParallelization.h" +#include "parallelization.h" +#include "electrostatics.h" +#include "sqHighTExactExchange.h" +#include "sqFinalization.h" +#include "kroneckerLaplacian.h" +#include "tools.h" + +#define max(a,b) ((a)>(b)?(a):(b)) +#define min(a,b) ((a)<(b)?(a):(b)) /** * @brief Initialize SQ variables and create necessary communicators @@ -27,8 +44,7 @@ void init_SQ(SPARC_OBJ *pSPARC) { if (pSQ->dmcomm_SQ == MPI_COMM_NULL) return; int rank, FDn; MPI_Comm_rank(pSQ->dmcomm_SQ, &rank); - - pSQ->SqInd = (SQIND *) malloc(sizeof(SQIND)); + // start to get variables pSQ->nloc[0] = ceil(pSPARC->SQ_rcut / pSPARC->delta_x); pSQ->nloc[1] = ceil(pSPARC->SQ_rcut / pSPARC->delta_y); @@ -60,55 +76,35 @@ void init_SQ(SPARC_OBJ *pSPARC) { // allocate variables pSQ->Veff_PR = (double *) calloc(sizeof(double), pSQ->DMnd_PR); - pSQ->Veff_loc_SQ = (double *) calloc(sizeof(double), pSQ->DMnd_SQ); + pSQ->Veff_loc_SQ = (double *) calloc(sizeof(double), pSQ->DMnd_SQ*pSPARC->Nspden); pSQ->x_ex = (double *) malloc(sizeof(double)*pSQ->Nd_ex); memset(pSQ->x_ex, 0, sizeof(double)*pSQ->Nd_ex); - // Get coordinates for each process in kptcomm_topo - MPI_Cart_coords(pSQ->dmcomm_SQ, rank, 3, pSQ->coords); - - // Get information of process configuration - pSQ->rem[0] = pSPARC->Nx % pSPARC->npNdx_SQ; - pSQ->rem[1] = pSPARC->Ny % pSPARC->npNdy_SQ; - pSQ->rem[2] = pSPARC->Nz % pSPARC->npNdz_SQ; - - int DMnxnynz[3] = {pSQ->DMnx_SQ, pSQ->DMny_SQ, pSQ->DMnz_SQ}; - int npNd[3] = {pSPARC->npNdx_SQ, pSPARC->npNdy_SQ, pSPARC->npNdz_SQ}; - // Creating communication topology for PR domain - Comm_topologies_sq(pSPARC, DMnxnynz, npNd, pSQ->dmcomm_SQ, &pSQ->SQ_dist_graph_comm); - - pSQ->mineig = (double *) calloc(sizeof(double), pSQ->DMnd_SQ); - pSQ->maxeig = (double *) calloc(sizeof(double), pSQ->DMnd_SQ); - pSQ->lambda_max = (double *) calloc(sizeof(double), pSQ->DMnd_SQ); - - pSQ->gnd = (double **) calloc(sizeof(double *), pSQ->DMnd_SQ); - pSQ->gwt = (double **) calloc(sizeof(double *), pSQ->DMnd_SQ); - for (int i = 0; i < pSQ->DMnd_SQ; i++) { + // initialize for d2dext communication + int gridsizes[3] = {pSPARC->Nx, pSPARC->Ny, pSPARC->Nz}; + int dims[3] = {pSPARC->npNdx_SQ, pSPARC->npNdy_SQ, pSPARC->npNdz_SQ}; + pSQ->d2dext_dmcomm_sq = (D2Dext_OBJ *) malloc(sizeof(D2Dext_OBJ)); + pSQ->d2dext_dmcomm_sq_ext = (D2Dext_OBJ *) malloc(sizeof(D2Dext_OBJ)); + Set_D2Dext_Target(pSQ->d2dext_dmcomm_sq, pSQ->d2dext_dmcomm_sq_ext, + pSQ->DMnx_SQ, pSQ->DMny_SQ, pSQ->DMnz_SQ, pSQ->nloc[0], pSQ->nloc[1], pSQ->nloc[2], + gridsizes, dims, pSQ->dmcomm_SQ, &pSQ->dmcomm_d2dext_sq); + + pSQ->mineig = (double *) calloc(sizeof(double), pSQ->DMnd_SQ * pSPARC->Nspin_spincomm); + pSQ->maxeig = (double *) calloc(sizeof(double), pSQ->DMnd_SQ * pSPARC->Nspin_spincomm); + pSQ->lambda_max = (double *) calloc(sizeof(double), pSQ->DMnd_SQ * pSPARC->Nspin_spincomm); + + pSQ->gnd = (double **) calloc(sizeof(double *), pSQ->DMnd_SQ * pSPARC->Nspin_spincomm); + pSQ->gwt = (double **) calloc(sizeof(double *), pSQ->DMnd_SQ * pSPARC->Nspin_spincomm); + for (int i = 0; i < pSQ->DMnd_SQ * pSPARC->Nspin_spincomm; i++) { pSQ->gnd[i] = (double *) calloc(sizeof(double), pSPARC->SQ_npl_g); pSQ->gwt[i] = (double *) calloc(sizeof(double), pSPARC->SQ_npl_g); } - if (pSPARC->SQ_gauss_mem == 1) { // save vectors for all FD nodes - pSQ->lanczos_vec_all = (double **) calloc(sizeof(double *), pSQ->DMnd_SQ); - assert(pSQ->lanczos_vec_all != NULL); - for (int i = 0; i < pSQ->DMnd_SQ; i++) { - pSQ->lanczos_vec_all[i] = (double *) calloc(sizeof(double), pSQ->Nd_loc * pSPARC->SQ_npl_g); - assert(pSQ->lanczos_vec_all[i] != NULL); - } - - pSQ->w_all = (double **) calloc(sizeof(double *), pSQ->DMnd_SQ); - assert(pSQ->w_all != NULL); - for (int i = 0; i < pSQ->DMnd_SQ; i++) { - pSQ->w_all[i] = (double *) calloc(sizeof(double), pSPARC->SQ_npl_g * pSPARC->SQ_npl_g); - assert(pSQ->w_all[i] != NULL); - } - } else { - pSQ->lanczos_vec = (double *) calloc(sizeof(double), pSQ->Nd_loc * pSPARC->SQ_npl_g); - assert(pSQ->lanczos_vec != NULL); - - pSQ->w = (double *) calloc(sizeof(double), pSPARC->SQ_npl_g * pSPARC->SQ_npl_g); - assert(pSQ->w != NULL); - } + pSQ->lanczos_vec = (double *) calloc((size_t)pSQ->Nd_loc * (size_t)pSPARC->SQ_npl_g, sizeof(double)); + assert(pSQ->lanczos_vec != NULL); + + pSQ->w = (double *) calloc(pSPARC->SQ_npl_g * pSPARC->SQ_npl_g, sizeof(double)); + assert(pSQ->w != NULL); pSQ->DMVertices_PR[0] = pSQ->DMVertices_SQ[0] - pSQ->nloc[0]; pSQ->DMVertices_PR[1] = pSQ->DMVertices_SQ[1] + pSQ->nloc[0]; @@ -126,3 +122,45 @@ void init_SQ(SPARC_OBJ *pSPARC) { #endif pSQ->forceFlag = 0; } + + +double memory_estimation_SQ(const SPARC_OBJ *pSPARC) +{ + int rank, nproc; + MPI_Comm_rank(MPI_COMM_WORLD, &rank); + MPI_Comm_size(MPI_COMM_WORLD, &nproc); + + SQ_OBJ *pSQ = pSPARC->pSQ; + // TODO: add accurate memory estimation + double mem_PR = (double) sizeof(double) * pSQ->DMnd_PR * pSPARC->Nspin_spincomm * nproc; + double mem_phi = (double) sizeof(double) * pSPARC->Nd_d * (6+pSPARC->SQ_npl_g*2+1) * pSPARC->Nspin_spincomm * nproc; + double mem_chi = (double) sizeof(double) * pSPARC->Nd_d * pSQ->Nd_loc * 0.3 * pSPARC->Nspin_spincomm * nproc; + + double mem_Rcut = (double) sizeof(double) * pSQ->Nd_loc * pSPARC->SQ_npl_g * pSPARC->Nspin_spincomm * nproc; + + double memory_usage = 0.0; + memory_usage = mem_PR + mem_Rcut + mem_phi + mem_chi; + +#ifdef DEBUG + if (rank == 0) { + char mem_str[32]; + printf("----------------------\n"); + printf("Estimated memory usage\n"); + formatBytes(memory_usage, 32, mem_str); + printf("Total: %s\n", mem_str); + formatBytes(mem_PR, 32, mem_str); + printf("Vectors in P.R. domain : %s\n", mem_str); + formatBytes(mem_Rcut, 32, mem_str); + printf("Vectors in Rcut domain : %s\n", mem_str); + formatBytes(mem_phi, 32, mem_str); + printf("Vectors in phi domain : %s\n", mem_str); + formatBytes(mem_chi, 32, mem_str); + printf("All saved nonlocal projectors: %s\n", mem_str); + printf("----------------------------------------------\n"); + formatBytes(memory_usage/nproc,32,mem_str); + printf("Estimated memory usage per processor: %s\n",mem_str); + } +#endif + + return memory_usage; +} \ No newline at end of file diff --git a/src/highT/sqNlocVecRoutines.c b/src/linearScaling/sqNlocVecRoutines.c similarity index 99% rename from src/highT/sqNlocVecRoutines.c rename to src/linearScaling/sqNlocVecRoutines.c index e61f7d17..3cbffa60 100644 --- a/src/highT/sqNlocVecRoutines.c +++ b/src/linearScaling/sqNlocVecRoutines.c @@ -24,7 +24,6 @@ #include "isddft.h" #include "sqNlocVecRoutines.h" -#include "sqtool.h" #define max(a,b) ((a)>(b)?(a):(b)) diff --git a/src/highT/sqParallelization.c b/src/linearScaling/sqParallelization.c similarity index 56% rename from src/highT/sqParallelization.c rename to src/linearScaling/sqParallelization.c index f1231216..aae1a6a7 100644 --- a/src/highT/sqParallelization.c +++ b/src/linearScaling/sqParallelization.c @@ -14,10 +14,10 @@ #include #include #include +#include #include "isddft.h" #include "sqParallelization.h" -#include "sqtool.h" #include "occupation.h" #include "sqNlocVecRoutines.h" #include "parallelization.h" @@ -48,9 +48,72 @@ void Setup_Comms_SQ(SPARC_OBJ *pSPARC) { MPI_Comm_size(MPI_COMM_WORLD, &nproc); MPI_Comm_rank(MPI_COMM_WORLD, &rank); #ifdef DEBUG - if (rank == 0) printf("Set up SQ communicators.\n"); + if (rank == 0) printf("Set up SQ communicators.\n"); #endif + //------------------------------------------------// + // set up spincomm // + //------------------------------------------------// + // Allocate number of spin communicators + // if npspin is not provided by user, or the given npspin is too large + if (pSPARC->npspin == 0) { + pSPARC->npspin = min(nproc, pSPARC->Nspin); + } else if (pSPARC->npspin > pSPARC->Nspin || pSPARC->npspin > nproc) { + pSPARC->npspin = min(nproc, pSPARC->Nspin); + if (rank == 0) { + printf("WARNING: npspin is larger than pSPARC->Nspin or nproc!\n" + " Forcing npspin = min(nproc, pSPARC->Nspin) = %d.\n\n",pSPARC->npspin); + } + } + + // Allocate number of processors and their local indices in a spin communicator + int size_spincomm = nproc / pSPARC->npspin; + if (rank < (nproc - nproc % pSPARC->npspin)) + pSPARC->spincomm_index = rank / size_spincomm; + else + pSPARC->spincomm_index = -1; + + // calculate number of spin assigned to each spincomm + if (rank < (nproc - nproc % pSPARC->npspin)) { + pSPARC->Nspin_spincomm = pSPARC->Nspin / pSPARC->npspin; + pSPARC->Nspinor_spincomm = pSPARC->Nspinor / pSPARC->npspin; + } else { + pSPARC->Nspin_spincomm = 0; + pSPARC->Nspinor_spincomm = 0; + } + + // calculate start and end indices of the spin obtained by each spincomm + if (pSPARC->spincomm_index == -1) { + pSPARC->spin_start_indx = 0; + } else { + pSPARC->spin_start_indx = pSPARC->spincomm_index * pSPARC->Nspin_spincomm; + } + pSPARC->spin_end_indx = pSPARC->spin_start_indx + pSPARC->Nspin_spincomm - 1; + +#ifdef DEBUG + t1 = MPI_Wtime(); +#endif + // split the MPI_COMM_WORLD into spincomms using color = spincomm_index + int color = (pSPARC->spincomm_index >= 0) ? pSPARC->spincomm_index : INT_MAX; + MPI_Comm_split(MPI_COMM_WORLD, color, 0, &pSPARC->spincomm); +#ifdef DEBUG + t2 = MPI_Wtime(); + if (rank == 0) printf("\n--set up spincomm took %.3f ms\n",(t2-t1)*1000); +#endif + int rank_spincomm; + MPI_Comm_rank(pSPARC->spincomm, &rank_spincomm); + + //------------------------------------------------------// + // set up spin_bridge_comm // + //------------------------------------------------------// + // spin_bridge_comm contains all processes with the same rank_spincomm + if (rank < nproc - nproc % pSPARC->npspin) { + color = rank_spincomm; + } else { + color = INT_MAX; + } + MPI_Comm_split(MPI_COMM_WORLD, color, pSPARC->spincomm_index, &pSPARC->spin_bridge_comm); + //------------------------------------------------// // set up SQcomm_topo // //------------------------------------------------// @@ -63,7 +126,7 @@ void Setup_Comms_SQ(SPARC_OBJ *pSPARC) { npNd = pSPARC->npNdx_SQ * pSPARC->npNdy_SQ * pSPARC->npNdz_SQ; // try to use all processors if (npNd == 0) { // when user does not provide domain decomposition parameters - npNd = nproc; + npNd = size_spincomm; SPARC_Dims_create(npNd, 3, gridsizes, minsize, dims, &ierr); if (ierr == 1 && rank == 0) { printf("WARNING: error occured when calculating best domain distribution\n"); @@ -71,17 +134,22 @@ void Setup_Comms_SQ(SPARC_OBJ *pSPARC) { pSPARC->npNdx_SQ = dims[0]; pSPARC->npNdy_SQ = dims[1]; pSPARC->npNdz_SQ = dims[2]; + pSPARC->useDefaultParalFlag = 1; } else if (npNd < 0 || npNd > nproc) { // when domain decomposition parameters are not reasonable - npNd = nproc; + npNd = size_spincomm; SPARC_Dims_create(npNd, 3, gridsizes, minsize, dims, &ierr); pSPARC->npNdx_SQ = dims[0]; pSPARC->npNdy_SQ = dims[1]; pSPARC->npNdz_SQ = dims[2]; + if (!rank) printf("WARNING: Default parallelization used because parallelization parameters are unreasonable.\n"); + pSPARC->useDefaultParalFlag = 1; } else { dims[0] = pSPARC->npNdx_SQ; dims[1] = pSPARC->npNdy_SQ; dims[2] = pSPARC->npNdz_SQ; + if (!rank) printf("WARNING: Default parallelization not used. This could result in degradation of performance.\n"); + pSPARC->useDefaultParalFlag = 0; } // SQ only works in Periodic B.C. @@ -94,15 +162,19 @@ void Setup_Comms_SQ(SPARC_OBJ *pSPARC) { #endif // Processes in bandcomm with rank >= dims[0]*dims[1]*…*dims[d-1] will return MPI_COMM_NULL - MPI_Cart_create(MPI_COMM_WORLD, 3, dims, periods, 1, &pSQ->dmcomm_SQ); // 1 is to reorder rank + if (pSPARC->spincomm_index >= 0) { + MPI_Cart_create(pSPARC->spincomm, 3, dims, periods, 1, &pSQ->dmcomm_SQ); // 1 is to reorder rank + } else { + pSQ->dmcomm_SQ = MPI_COMM_NULL; + } #ifdef DEBUG if (rank == 0) { printf("========================================================================\n" "SQ domain decomposition:" - "np total = %d, {Nx, Ny, Nz} = {%d, %d, %d}\n" + "np total = %d, npspin %d, {Nx, Ny, Nz} = {%d, %d, %d}\n" "nproc used = %d = {%d, %d, %d}, nodes/proc = {%.2f, %.2f, %.2f}\n\n", - nproc,pSPARC->Nx,pSPARC->Ny,pSPARC->Nz,dims[0]*dims[1]*dims[2],dims[0],dims[1],dims[2],pSPARC->Nx/(double)dims[0],pSPARC->Ny/(double)dims[1],pSPARC->Nz/(double)dims[2]); + nproc,pSPARC->npspin,pSPARC->Nx,pSPARC->Ny,pSPARC->Nz,dims[0]*dims[1]*dims[2],dims[0],dims[1],dims[2],pSPARC->Nx/(double)dims[0],pSPARC->Ny/(double)dims[1],pSPARC->Nz/(double)dims[2]); } #endif @@ -198,7 +270,7 @@ void Setup_Comms_SQ(SPARC_OBJ *pSPARC) { #ifdef DEBUG t1 = MPI_Wtime(); -#endif +#endif // Processes in bandcomm with rank >= dims[0]*dims[1]*…*dims[d-1] will return MPI_COMM_NULL MPI_Cart_create(MPI_COMM_WORLD, 3, dims, periods, 1, &pSPARC->dmcomm_phi); // 1 is to reorder rank @@ -271,7 +343,7 @@ void Setup_Comms_SQ(SPARC_OBJ *pSPARC) { DMnz = pSPARC->DMVertices[5] - pSPARC->DMVertices[4] + 1; DMnd = DMnx * DMny * DMnz; // allocate memory for electron density (sum of atom potential) and charge density - pSPARC->electronDens_at = (double *)malloc( DMnd * pSPARC->Nspdentd * sizeof(double) ); + pSPARC->electronDens_at = (double *)malloc( DMnd * sizeof(double) ); pSPARC->electronDens_core = (double *)calloc( DMnd, sizeof(double) ); pSPARC->psdChrgDens = (double *)malloc( DMnd * sizeof(double) ); pSPARC->psdChrgDens_ref = (double *)malloc( DMnd * sizeof(double) ); @@ -282,6 +354,18 @@ void Setup_Comms_SQ(SPARC_OBJ *pSPARC) { // allocate memory for electron density pSPARC->electronDens = (double *)malloc( DMnd * pSPARC->Nspdentd * sizeof(double) ); assert(pSPARC->electronDens != NULL); + if (pSPARC->usefock > 0) + pSPARC->electronDens_pbe = (double *)malloc( DMnd * pSPARC->Nspdentd * sizeof(double) ); + // allocate memory for magnetization + if (pSPARC->spin_typ > 0) { + pSPARC->mag = (double *)malloc( DMnd * pSPARC->Nmag * sizeof(double) ); + assert(pSPARC->mag != NULL); + int ncol = (pSPARC->spin_typ > 1) + pSPARC->spin_typ; // 0 0 1 3 + pSPARC->mag_at = (double *)malloc( DMnd * ncol * sizeof(double) ); + assert(pSPARC->mag_at != NULL); + pSPARC->AtomMag = (double *)malloc( (pSPARC->spin_typ == 2 ? 3 : 1) * pSPARC->n_atom * sizeof(double) ); + assert(pSPARC->AtomMag != NULL); + } // allocate memory for charge extrapolation arrays if(pSPARC->MDFlag == 1 || pSPARC->RelaxFlag == 1 || pSPARC->RelaxFlag == 3){ pSPARC->delectronDens = (double *)malloc( DMnd * sizeof(double) ); @@ -332,9 +416,14 @@ void Setup_Comms_SQ(SPARC_OBJ *pSPARC) { pSPARC->mixing_hist_xkm1 != NULL && pSPARC->mixing_hist_Xk != NULL && pSPARC->mixing_hist_Fk != NULL && pSPARC->mixing_hist_Pfk != NULL); - if (pSPARC->MixingVariable == 1) { // for potential mixing, the history is stored already + if (pSPARC->MixingVariable == 1) { pSPARC->Veff_loc_dmcomm_phi_in = (double *)malloc(DMnd * pSPARC->Nspdend * sizeof(double)); assert(pSPARC->Veff_loc_dmcomm_phi_in != NULL); + } + + if (pSPARC->MixingVariable == 0 && pSPARC->spin_typ) { + pSPARC->electronDens_in = (double *)malloc(DMnd * pSPARC->Nspdentd * sizeof(double)); + assert(pSPARC->electronDens_in != NULL); } // initialize electrostatic potential as random guess vector @@ -358,6 +447,7 @@ void Setup_Comms_SQ(SPARC_OBJ *pSPARC) { printf("Total number of processors: %d\n", nproc); printf("-----------------------------------------------\n"); printf("== SQ domain ==\n"); + printf("npspin : %d\n", pSPARC->npspin); printf("Total number of processors used for SQ domain: %d\n", pSPARC->npNdx_SQ*pSPARC->npNdy_SQ*pSPARC->npNdz_SQ); printf("Embeded Cartesian topology dims: (%d,%d,%d)\n", pSPARC->npNdx_SQ, pSPARC->npNdy_SQ, pSPARC->npNdz_SQ); printf("# of FD-grid points per processor: %d = (%d,%d,%d)\n", pSQ->DMnd_SQ,pSQ->DMnx_SQ,pSQ->DMny_SQ,pSQ->DMnz_SQ); @@ -374,328 +464,6 @@ void Setup_Comms_SQ(SPARC_OBJ *pSPARC) { create_D2D_sq2phi(pSPARC); } - - -/** - * @brief Create communication topology for SQ type communication - * - * @param DMnxnynz Number of FD nodes of current processor in 3 directions - * @param np Number of processors in 3 directions for current cartesian topology - * @param cart Cartesian topology, where the SQ communicator is built on - * @param comm_sq The SQ communicator - * - * Note: SQ type communication is for each process getting all values within their - * P.R. domain (Process + Rcut). It is different from Laplacian type communication - * for orthogonal systems, but similar to Lap communication for unorthogonal systems. - */ -void Comm_topologies_sq(SPARC_OBJ *pSPARC, int DMnxnynz[3], int np[3], MPI_Comm cart, MPI_Comm *comm_sq) { -#define send_layers(i,j) send_layers[(i)*2+(j)] -#define rec_layers(i,j) rec_layers[(i)*2+(j)] - - int i, j, k, rank, count, sum, sign, neigh_size, large, small, reorder = 0; - int neigh_coords[3], sources = 0, destinations = 0, max_layer; - int *nloc, *coords, *rem; - int *send_neighs, *rec_neighs, *send_counts, *rec_counts, *send_layers, *rec_layers; - MPI_Comm_rank(cart, &rank); - ////////////////////////////////////////////////////////////////////// - - SQ_OBJ* pSQ = pSPARC->pSQ; - SQIND *SqInd = pSQ->SqInd; - - // Estimation of maximum layers communication for SQ comm - max_layer = 1; - max_layer *= (2 * (pSQ->nloc[0] / (pSPARC->Nx / np[0]) + 1) + 1); - max_layer *= (2 * (pSQ->nloc[1] / (pSPARC->Ny / np[1]) + 1) + 1); - max_layer *= (2 * (pSQ->nloc[2] / (pSPARC->Nz / np[2]) + 1) + 1); - - SqInd->send_neighs = (int*) calloc(max_layer, sizeof(int)); - SqInd->rec_neighs = (int*) calloc(max_layer, sizeof(int)); - SqInd->send_counts = (int*) calloc(max_layer, sizeof(int)); - SqInd->rec_counts = (int*) calloc(max_layer, sizeof(int)); - - nloc = pSQ->nloc; - coords = pSQ->coords; - rem = pSQ->rem; - send_neighs = SqInd->send_neighs; - rec_neighs = SqInd->rec_neighs; - send_counts = SqInd->send_counts; - rec_counts = SqInd->rec_counts; - send_layers = SqInd->send_layers; - rec_layers = SqInd->rec_layers; - ////////////////////////////////////////////////////////////////////// - - // sending - count = 0; - for (i = 0; i < 3; i++) { // loop over x, y, z axis - sign = -1; // sign indicates direction. e.g. left is -1. right is +1 - Find_size_dir(rem[i], coords[i], DMnxnynz[i], &small, &large); - - for (j = 0; j < 2; j++) { // loop over 2 directions - memcpy(neigh_coords, coords, 3*sizeof(int)); - sum = nloc[i]; - send_layers(i, j) = 0; - neigh_size = 0; - - while (sum > 0) { - neigh_coords[i] = (neigh_coords[i] + sign + np[i]) % np[i]; // shift coordinates - send_layers(i,j)++; - *(send_counts + count) = min(sum, DMnxnynz[i]); - if (neigh_coords[i] < rem[i]) // find neighbor's size in this direction - neigh_size = large; - else - neigh_size = small; - - sum -= neigh_size; - count++; - } - sign *= (-1); - } - } - - count = 0; - for (k = -send_layers[4]; k <= send_layers[5]; k++) { - for (j = -send_layers[2]; j <= send_layers[3]; j++) { - for (i = -send_layers[0]; i <= send_layers[1]; i++) { - memcpy(neigh_coords, coords, 3*sizeof(int)); - if(i || j || k) { - neigh_coords[0] = (neigh_coords[0] + i + np[0]) % np[0]; // shift coordinates - neigh_coords[1] = (neigh_coords[1] + j + np[1]) % np[1]; // shift coordinates - neigh_coords[2] = (neigh_coords[2] + k + np[2]) % np[2]; // shift coordinates - MPI_Cart_rank(cart, neigh_coords, send_neighs + count); // find neighbor's rank - count ++; - } - } - } - } - - destinations = (send_layers[0] + send_layers[1] + 1) * (send_layers[2] + send_layers[3] + 1) * (send_layers[4] + send_layers[5] + 1) - 1; - - // Then receiving elements from others. - count = 0; - for (i = 0; i < 3; i++) { - sign = -1; - Find_size_dir(rem[i], coords[i], DMnxnynz[i], &small, &large); - - for (j = 0; j < 2; j++) { - memcpy(neigh_coords, coords, 3*sizeof(int)); - sum = nloc[i]; - rec_layers(i, j) = 0; - - while (sum > 0) { - neigh_coords[i] = (neigh_coords[i] + sign + np[i]) % np[i]; - - if (neigh_coords[i] < rem[i]) { - neigh_size = large; - } else { - neigh_size = small; - } - rec_layers(i,j)++; - sum -= neigh_size; - *(rec_counts + count) = neigh_size; - count++; - } - *(rec_counts + count - 1) = neigh_size + sum; - sign *= (-1); - } - } - - count = 0; - for (k = rec_layers[5]; k >= -rec_layers[4]; k--) { - for (j = rec_layers[3]; j >= -rec_layers[2]; j--) { - for (i = rec_layers[1]; i >= -rec_layers[0]; i--) { - memcpy(neigh_coords, coords, 3*sizeof(int)); - if(i || j || k) { - neigh_coords[0] = (neigh_coords[0] + i + np[0]) % np[0]; // shift coordinates - neigh_coords[1] = (neigh_coords[1] + j + np[1]) % np[1]; // shift coordinates - neigh_coords[2] = (neigh_coords[2] + k + np[2]) % np[2]; // shift coordinates - MPI_Cart_rank(cart, neigh_coords, rec_neighs + count); // find neighbor's rank - count ++; - } - } - } - } - - sources = (rec_layers[0] + rec_layers[1] + 1) * (rec_layers[2] + rec_layers[3] + 1) * (rec_layers[4] + rec_layers[5] + 1) - 1; - -#undef send_layers -#undef rec_layers - - MPI_Dist_graph_create_adjacent(cart, sources, rec_neighs, (int *)MPI_UNWEIGHTED, - destinations, send_neighs, (int *)MPI_UNWEIGHTED, MPI_INFO_NULL, reorder, comm_sq); - - SqInd->scounts = (int*) calloc(destinations, sizeof(int)); // send counts of elements - SqInd->rcounts = (int*) calloc(sources, sizeof(int)); // receive counts of elements - SqInd->sdispls = (int*) calloc(destinations, sizeof(int)); // send displacements - SqInd->rdispls = (int*) calloc(sources, sizeof(int)); // receive displacements - assert(SqInd->scounts != NULL && SqInd->rcounts != NULL && SqInd->sdispls != NULL && SqInd->rdispls != NULL); - - SqInd->x_scounts = (int*) calloc(sizeof(int), send_layers[0] + send_layers[1] + 1); - SqInd->y_scounts = (int*) calloc(sizeof(int), send_layers[2] + send_layers[3] + 1); - SqInd->z_scounts = (int*) calloc(sizeof(int), send_layers[4] + send_layers[5] + 1); - SqInd->x_rcounts = (int*) calloc(sizeof(int), rec_layers[0] + rec_layers[1] + 1); - SqInd->y_rcounts = (int*) calloc(sizeof(int), rec_layers[2] + rec_layers[3] + 1); - SqInd->z_rcounts = (int*) calloc(sizeof(int), rec_layers[4] + rec_layers[5] + 1); - assert(SqInd->x_scounts != NULL && SqInd->y_scounts != NULL && SqInd->z_scounts != NULL - && SqInd->x_rcounts != NULL && SqInd->y_rcounts != NULL && SqInd->z_rcounts != NULL); - - Get_xyz_rs_counts(send_counts, send_layers, DMnxnynz, SqInd->x_scounts, SqInd->y_scounts, SqInd->z_scounts); - - Get_xyz_rs_counts(rec_counts, rec_layers, DMnxnynz, SqInd->x_rcounts, SqInd->y_rcounts, SqInd->z_rcounts); - - SqInd->n_in = 0; - SqInd->n_out = 0; - - count = 0; - for (k = 0; k < send_layers[4] + send_layers[5] + 1; k++) { - for (j = 0; j < send_layers[2] + send_layers[3] + 1; j++) { - for (i = 0; i < send_layers[0] + send_layers[1] + 1; i++) { - if (i != send_layers[0] || j != send_layers[2] || k != send_layers[4]) { - SqInd->scounts[count] = SqInd->x_scounts[i] * SqInd->y_scounts[j] * SqInd->z_scounts[k]; - - if (count > 0) - SqInd->sdispls[count] = SqInd->sdispls[count - 1] + SqInd->scounts[count - 1]; - - SqInd->n_out += SqInd->scounts[count]; - count ++; - } - } - } - } - - count = 0; - for (k = rec_layers[4] + rec_layers[5]; k >= 0; k--) { - for (j = rec_layers[2] + rec_layers[3]; j >= 0; j--) { - for (i = rec_layers[0] + rec_layers[1]; i >= 0; i--) { - if (i != rec_layers[0] || j != rec_layers[2] || k != rec_layers[4]) { - SqInd->rcounts[count] = SqInd->x_rcounts[i] * SqInd->y_rcounts[j] * SqInd->z_rcounts[k]; - - if (count > 0) - SqInd->rdispls[count] = SqInd->rdispls[count - 1] + SqInd->rcounts[count - 1]; - - SqInd->n_in += SqInd->rcounts[count]; - count ++; - } - } - } - } - - free(SqInd->send_neighs); - free(SqInd->rec_neighs); - free(SqInd->send_counts); - free(SqInd->rec_counts); -} - -/** - * @brief Transferring Veff to PR domain use SQ type communication - */ -void Transfer_Veff_PR(SPARC_OBJ *pSPARC, double *Veff_PR, MPI_Comm comm_sq) { -#define Veff_PR(i,j,k) Veff_PR[(i)+(j)*DMnx_PR+(k)*DMnxny_PR] - int i, j, k, ii, jj, kk, count, *nloc, rank; - double *x_in, *x_out; - int DMnx_PR, DMny_PR, DMnxny_PR; - MPI_Request request; - SQ_OBJ *pSQ = pSPARC->pSQ; - SQIND *SqInd = pSQ->SqInd; - int psize[3] = {pSQ->DMnx_SQ, pSQ->DMny_SQ, pSQ->DMnz_SQ}; // number of nodes in each direction - - MPI_Comm_rank(comm_sq, &rank); - nloc = pSQ->nloc; - DMnx_PR = pSQ->DMnx_SQ + 2*pSQ->nloc[0]; - DMny_PR = pSQ->DMny_SQ + 2*pSQ->nloc[1]; - DMnxny_PR = DMnx_PR * DMny_PR; - ////////////////////////////////////////////////////////////////////// - - x_in = (double*) calloc(SqInd->n_in, sizeof(double)); // number of elements received from each neighbor - x_out = (double*) calloc(SqInd->n_out, sizeof(double)); // number of elements sent to each neighbor - assert(x_in != NULL && x_out != NULL); - - #ifdef DEBUG - double tcomm1, tcomm2; - tcomm1 = MPI_Wtime(); - #endif - // assemble x_out - count = 0; - for (k = 0; k < SqInd->send_layers[4] + SqInd->send_layers[5] + 1; k++) { - for (j = 0; j < SqInd->send_layers[2] + SqInd->send_layers[3] + 1; j++) { - for (i = 0; i < SqInd->send_layers[0] + SqInd->send_layers[1] + 1; i++) { - - if (i != SqInd->rec_layers[0] || j != SqInd->rec_layers[2] || k != SqInd->rec_layers[4]) { - - int start[3] = {0, 0 , 0}; // range of elements to be sent out - int end[3] = {psize[0], psize[1], psize[2]}; - - if (i < SqInd->send_layers[0]) - end[0] = SqInd->x_scounts[i]; - else - start[0] = psize[0] - SqInd->x_scounts[i]; - - if (j < SqInd->send_layers[2]) - end[1] = SqInd->y_scounts[j]; - else - start[1] = psize[1] - SqInd->y_scounts[j]; - - if (k < SqInd->send_layers[4]) - end[2] = SqInd->z_scounts[k]; - else - start[2] = psize[2] - SqInd->z_scounts[k]; - - for (kk = start[2]; kk < end[2]; kk++) { - for (jj = start[1]; jj < end[1]; jj++) { - for (ii = start[0]; ii < end[0]; ii++) { - x_out[count++] = Veff_PR(ii + nloc[0], jj + nloc[1], kk + nloc[2]); - } - } - } - } - } - } - } - - MPI_Ineighbor_alltoallv(x_out, SqInd->scounts, SqInd->sdispls, MPI_DOUBLE, x_in, SqInd->rcounts, SqInd->rdispls, MPI_DOUBLE, comm_sq, &request); - MPI_Wait(&request, MPI_STATUS_IGNORE); - - // assemble x_in - int start[3] = {0,0,0}; - int end[3]; - - count = 0; - end[2] = 2 * nloc[2] + psize[2]; - for (k = SqInd->rec_layers[4] + SqInd->rec_layers[5]; k >= 0; k--) { - end[1] = 2 * nloc[1] + psize[1]; - for (j = SqInd->rec_layers[2] + SqInd->rec_layers[3]; j >= 0; j--) { - end[0] = 2 * nloc[0] + psize[0]; - for (i = SqInd->rec_layers[0] + SqInd->rec_layers[1]; i >= 0; i--) { - - start[0] = end[0] - SqInd->x_rcounts[i]; - start[1] = end[1] - SqInd->y_rcounts[j]; - start[2] = end[2] - SqInd->z_rcounts[k]; - - if (i != SqInd->rec_layers[0] || j != SqInd->rec_layers[2] || k != SqInd->rec_layers[4]) { - for (kk = start[2]; kk < end[2]; kk++) { - for (jj = start[1]; jj < end[1]; jj++) { - for (ii = start[0]; ii < end[0]; ii++) { - Veff_PR(ii,jj,kk) = x_in[count++]; - } - } - } - } - - end[0] = start[0]; - } - end[1] = start[1]; - } - end[2] = start[2]; - } - - #ifdef DEBUG - tcomm2 = MPI_Wtime(); - if(!rank) printf("Rank %d Transfering Veff into P.R. (Process + Rcut) domain takes %.3f ms\n",rank, (tcomm2-tcomm1)*1e3); - #endif - free(x_in); - free(x_out); -#undef Veff_PR -} - /** * @brief Create a D2D object for communication from SQ domain to phi domain */ @@ -715,8 +483,11 @@ void create_D2D_sq2phi(SPARC_OBJ *pSPARC) { rdims[1] = pSPARC->npNdy_phi; rdims[2] = pSPARC->npNdz_phi; + // printf("pSQ->dmcomm_SQ null? %d, pSPARC->dmcomm_phi null? %d\n", pSQ->dmcomm_SQ==MPI_COMM_NULL, pSPARC->dmcomm_phi==MPI_COMM_NULL); + // fflush(stdout); + Set_D2D_Target(&pSPARC->d2d_s2p_sq, &pSPARC->d2d_s2p_phi, gridsizes, pSQ->DMVertices_SQ, pSPARC->DMVertices, - pSQ->dmcomm_SQ, sdims, pSPARC->dmcomm_phi, rdims, MPI_COMM_WORLD); + (pSPARC->spincomm_index == 0 ? pSQ->dmcomm_SQ : MPI_COMM_NULL), sdims, pSPARC->dmcomm_phi, rdims, MPI_COMM_WORLD); } /** @@ -738,7 +509,8 @@ void TransferDensity_sq2phi(SPARC_OBJ *pSPARC, double *rho_send, double *rho_rec #endif D2D(&pSPARC->d2d_s2p_sq, &pSPARC->d2d_s2p_phi, gridsizes, pSQ->DMVertices_SQ, rho_send, - pSPARC->DMVertices, rho_recv, pSQ->dmcomm_SQ, sdims, pSPARC->dmcomm_phi, rdims, MPI_COMM_WORLD, sizeof(double)); + pSPARC->DMVertices, rho_recv, (pSPARC->spincomm_index == 0 ? pSQ->dmcomm_SQ : MPI_COMM_NULL), + sdims, pSPARC->dmcomm_phi, rdims, MPI_COMM_WORLD, sizeof(double)); #ifdef DEBUG t2 = MPI_Wtime(); @@ -765,12 +537,34 @@ void TransferVeff_phi2sq(SPARC_OBJ *pSPARC, double *Veff_send, double *Veff_recv #endif D2D(&pSPARC->d2d_s2p_phi, &pSPARC->d2d_s2p_sq, gridsizes, pSPARC->DMVertices, Veff_send, - pSQ->DMVertices_SQ, Veff_recv, pSPARC->dmcomm_phi, sdims, pSQ->dmcomm_SQ, rdims, MPI_COMM_WORLD, sizeof(double)); + pSQ->DMVertices_SQ, Veff_recv, pSPARC->dmcomm_phi, sdims, (pSPARC->spincomm_index == 0 ? pSQ->dmcomm_SQ : MPI_COMM_NULL), + rdims, MPI_COMM_WORLD, sizeof(double)); #ifdef DEBUG t2 = MPI_Wtime(); if (rank == 0) printf("rank = %d, Transfer Veff from dmcomm_phi to SQ domain using D2D took %.3f ms\n", rank, (t2-t1)*1e3); + t1 = MPI_Wtime(); #endif -} + if (pSPARC->npspin > 1 && pSPARC->spincomm_index >= 0) { + MPI_Bcast(Veff_recv, pSQ->DMnd_SQ, MPI_DOUBLE, 0, pSPARC->spin_bridge_comm); + } + +#ifdef DEBUG + t2 = MPI_Wtime(); + if (rank == 0) printf("rank = %d, Transfer Veff btw/ spincomms took %.3f ms\n", rank, (t2-t1)*1e3); +#endif +} +void TransferVeff_sq2sqext(SPARC_OBJ *pSPARC, double *Veff_send, double *Veff_recv) +{ + SQ_OBJ *pSQ = pSPARC->pSQ; + int DMnx = pSQ->DMnx_SQ; + int DMny = pSQ->DMny_SQ; + int DMnz = pSQ->DMnz_SQ; + int DMnd = pSQ->DMnd_SQ; + int *nloc = pSQ->nloc; + + D2Dext(pSQ->d2dext_dmcomm_sq, pSQ->d2dext_dmcomm_sq_ext, DMnx, DMny, DMnz, + nloc[0], nloc[1], nloc[2], Veff_send, Veff_recv, pSQ->dmcomm_d2dext_sq, sizeof(double)); +} diff --git a/src/linearScaling/sqProperties.c b/src/linearScaling/sqProperties.c new file mode 100644 index 00000000..cc564991 --- /dev/null +++ b/src/linearScaling/sqProperties.c @@ -0,0 +1,403 @@ +/*** + * @file sqProperties.c + * @brief This file contains the functions for force calculation using SQ method. + * + * @authors Xin Jing + * Phanish Suryanarayana + * + * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech. + */ + +#include +#include +#include +#include +#include +#include +/** BLAS and LAPACK routines */ +#ifdef USE_MKL + #include +#else + #include + #include +#endif + +#include "sqProperties.h" +#include "isddft.h" +#include "sqDensity.h" +#include "sq.h" +#include "sqNlocVecRoutines.h" +#include "occupation.h" +#include "stress.h" +#include "gradVecRoutines.h" +#include "tools.h" +#include "sqHighTExactExchange.h" + + +#define max(a,b) ((a)>(b)?(a):(b)) +#define min(a,b) ((a)<(b)?(a):(b)) +#define SIGN(a, b) ((b) >= 0.0 ? fabs(a) : -fabs(a)) + +#define TEMP_TOL (1e-14) + + +/** + * @brief Calculate nonlocal forces using SQ method + */ +void Calculate_nonlocal_forces_SQ(SPARC_OBJ *pSPARC) { +#define s_k(i,j) s_k[3*i+j] +#define s_nl(i,j) s_nl[3*i+j] + SQ_OBJ *pSQ = pSPARC->pSQ; + if (pSQ->dmcomm_SQ == MPI_COMM_NULL) return; + + int rank, size, i, count; + MPI_Comm_rank(MPI_COMM_WORLD, &rank); + MPI_Comm_size(pSQ->dmcomm_SQ, &size); + +#ifdef DEBUG + if(!rank) printf("Start computing non-local component of the forces... "); + double time1, time2; + time1 = MPI_Wtime(); +#endif + + int DMnd = pSQ->DMnd_SQ; + int FDn = pSPARC->order / 2; + int *nloc = pSQ->nloc; + int Nx_loc = pSQ->Nx_loc; + int Ny_loc = pSQ->Ny_loc; + int Nz_loc = pSQ->Nz_loc; + int Nd_loc = pSQ->Nd_loc; + int NxNy_loc = Nx_loc * Ny_loc; + + int Nx_ex = pSQ->Nx_ex; + int Ny_ex = pSQ->Ny_ex; + int NxNy_ex = Nx_ex * Ny_ex; + + double energy_nl = 0; + double s_k[9], s_nl[9], s_exx[9]; + memset(s_k, 0, sizeof(double)*9); + memset(s_nl, 0, sizeof(double)*9); + memset(s_exx, 0, sizeof(double)*9); + + // force_nloc is in order nonlocal_force_x, nonlocal_force_y, nonlocal_force_z + double *force_nloc = (double *)calloc(3 * pSPARC->n_atom, sizeof(double)); + + double *gradx_DM = (double *) calloc(sizeof(double), Nd_loc); + double *grady_DM = (double *) calloc(sizeof(double), Nd_loc); + double *gradz_DM = (double *) calloc(sizeof(double), Nd_loc); + double *DMcol_loc = NULL; + if (!pSPARC->usefock) DMcol_loc = (double *) calloc(sizeof(double), Nd_loc); + + double *DMcol = pSQ->x_ex, *t0 = NULL; + // only need t0 for initial gauss guess when vectors are not saved for Gauss quadrature + if (pSPARC->sqHighTFlag == 0) { + t0 = (double *) calloc(sizeof(double), Nd_loc); + } + + // loop over finite difference nodes in the processor domain + for (int spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) { + for (int nd = 0; nd < DMnd; nd++) { + // Density matrix by Gauss quadrature + if (pSPARC->usefock) { + restrict_to_subgrid(pSQ->Dn[nd], DMcol, Nx_ex, Nx_loc, NxNy_ex, NxNy_loc, + FDn, Nx_loc+FDn-1, FDn, Ny_loc+FDn-1, FDn, Nz_loc+FDn-1, 0, 0, 0, sizeof(double)); + DMcol_loc = pSQ->Dn[nd]; + } else if (pSPARC->sqHighTFlag == 0) { + memset(t0, 0, sizeof(double) * Nd_loc); + int center = nloc[0] + nloc[1]*Nx_loc + nloc[2]*NxNy_loc; + t0[center] = 1; + double lambda_min, lambda_max; + LanczosAlgorithm_gauss(pSPARC, t0, &lambda_min, &lambda_max, nd, spn_i); + Gauss_density_matrix_col(pSPARC, pSQ->Nd_loc, pSPARC->SQ_npl_g, DMcol_loc, pSQ->lanczos_vec, pSQ->w, pSQ->gnd[nd+spn_i*DMnd]); + + restrict_to_subgrid(DMcol_loc, DMcol, Nx_ex, Nx_loc, NxNy_ex, NxNy_loc, + FDn, Nx_loc+FDn-1, FDn, Ny_loc+FDn-1, FDn, Nz_loc+FDn-1, 0, 0, 0, sizeof(double)); + } else { + // Already saved + Gauss_density_matrix_col(pSPARC, pSQ->Nd_loc, pSPARC->SQ_npl_g, DMcol_loc, pSQ->lanczos_vec_all[nd+spn_i*DMnd], pSQ->w_all[nd+spn_i*DMnd], pSQ->gnd[nd+spn_i*DMnd]); + restrict_to_subgrid(DMcol_loc, DMcol, Nx_ex, Nx_loc, NxNy_ex, NxNy_loc, + FDn, Nx_loc+FDn-1, FDn, Ny_loc+FDn-1, FDn, Nz_loc+FDn-1, 0, 0, 0, sizeof(double)); + } + + Calc_DX( DMcol, gradx_DM, FDn, 1, Nx_ex, Nx_loc, NxNy_ex, NxNy_loc, + 0, Nx_loc, 0, Ny_loc, 0, Nz_loc, FDn, FDn, FDn, pSPARC->D1_stencil_coeffs_x, 0); + + Calc_DX( DMcol, grady_DM, FDn, Nx_ex, Nx_ex, Nx_loc, NxNy_ex, NxNy_loc, + 0, Nx_loc, 0, Ny_loc, 0, Nz_loc, FDn, FDn, FDn, pSPARC->D1_stencil_coeffs_y, 0); + + Calc_DX( DMcol, gradz_DM, FDn, NxNy_ex, Nx_ex, Nx_loc, NxNy_ex, NxNy_loc, + 0, Nx_loc, 0, Ny_loc, 0, Nz_loc, FDn, FDn, FDn, pSPARC->D1_stencil_coeffs_z, 0); + + if(pSPARC->Calc_stress == 1) { + int center = nloc[0] + nloc[1]*Nx_loc + nloc[2]*NxNy_loc; + // int center_ex = (nloc[0]+FDn) + (nloc[1]+FDn)*DMnx_locex + (nloc[2]+FDn)*DMnxny_locex; + // s_k(0,0) += 2* D2_1point(DMcol, center_ex, pSPARC->D2_stencil_coeffs_x, FDn, 1) * pSPARC->dV; + // s_k(1,1) += 2* D2_1point(DMcol, center_ex, pSPARC->D2_stencil_coeffs_y, FDn, DMnx_locex) * pSPARC->dV; + // s_k(2,2) += 2* D2_1point(DMcol, center_ex, pSPARC->D2_stencil_coeffs_z, FDn, DMnxny_locex) * pSPARC->dV; + // D2 way converge much slower than D1*D1 way for diagonal term + + // x-direction + s_k(0,0) += pSPARC->occfac * D1_1point(gradx_DM, center, pSPARC->D1_stencil_coeffs_x, FDn, 1) * pSPARC->dV; + s_k(0,1) += pSPARC->occfac * D1_1point(grady_DM, center, pSPARC->D1_stencil_coeffs_x, FDn, 1) * pSPARC->dV; + s_k(0,2) += pSPARC->occfac * D1_1point(gradz_DM, center, pSPARC->D1_stencil_coeffs_x, FDn, 1) * pSPARC->dV; + + // y-direction + s_k(1,0) += pSPARC->occfac * D1_1point(gradx_DM, center, pSPARC->D1_stencil_coeffs_y, FDn, Nx_loc) * pSPARC->dV; + s_k(1,1) += pSPARC->occfac * D1_1point(grady_DM, center, pSPARC->D1_stencil_coeffs_y, FDn, Nx_loc) * pSPARC->dV; + s_k(1,2) += pSPARC->occfac * D1_1point(gradz_DM, center, pSPARC->D1_stencil_coeffs_y, FDn, Nx_loc) * pSPARC->dV; + + // z-direction + s_k(2,0) += pSPARC->occfac * D1_1point(gradx_DM, center, pSPARC->D1_stencil_coeffs_z, FDn, NxNy_loc) * pSPARC->dV; + s_k(2,1) += pSPARC->occfac * D1_1point(grady_DM, center, pSPARC->D1_stencil_coeffs_z, FDn, NxNy_loc) * pSPARC->dV; + s_k(2,2) += pSPARC->occfac * D1_1point(gradz_DM, center, pSPARC->D1_stencil_coeffs_z, FDn, NxNy_loc) * pSPARC->dV; + } + + if(pSPARC->Calc_stress == 1 || pSPARC->Calc_pres == 1) { + double *temp; + temp = (double *) calloc(sizeof(double), pSPARC->n_atom); + Vnl_vec_mult_J_SQ(pSPARC, pSQ->Nd_loc, nd, pSPARC->Atom_Influence_nloc_SQ[nd], + pSPARC->nlocProj_SQ[nd], DMcol_loc, temp); + for (i = 0; i < pSPARC->n_atom; i++) + energy_nl += temp[i]; + free(temp); + } + + Vnl_vec_mult_J_SQ(pSPARC, pSQ->Nd_loc, nd, pSPARC->Atom_Influence_nloc_SQ[nd], + pSPARC->nlocProj_SQ[nd], gradx_DM, force_nloc); + + if(pSPARC->Calc_stress == 1) { + Vnl_vec_mult_dir_SQ(pSPARC, pSQ->Nd_loc, nd, pSPARC->Atom_Influence_nloc_SQ[nd], + pSPARC->nlocProj_SQ[nd], 1, gradx_DM, &s_nl(0,0)); + Vnl_vec_mult_dir_SQ(pSPARC, pSQ->Nd_loc, nd, pSPARC->Atom_Influence_nloc_SQ[nd], + pSPARC->nlocProj_SQ[nd], 2, gradx_DM, &s_nl(0,1)); + Vnl_vec_mult_dir_SQ(pSPARC, pSQ->Nd_loc, nd, pSPARC->Atom_Influence_nloc_SQ[nd], + pSPARC->nlocProj_SQ[nd], 3, gradx_DM, &s_nl(0,2)); + } else if (pSPARC->Calc_pres == 1) { + Vnl_vec_mult_dir_SQ(pSPARC, pSQ->Nd_loc, nd, pSPARC->Atom_Influence_nloc_SQ[nd], + pSPARC->nlocProj_SQ[nd], 1, gradx_DM, &pSPARC->pres_nl); + } + + Vnl_vec_mult_J_SQ(pSPARC, pSQ->Nd_loc, nd, pSPARC->Atom_Influence_nloc_SQ[nd], + pSPARC->nlocProj_SQ[nd], grady_DM, force_nloc + pSPARC->n_atom); + + if(pSPARC->Calc_stress == 1) { + Vnl_vec_mult_dir_SQ(pSPARC, pSQ->Nd_loc, nd, pSPARC->Atom_Influence_nloc_SQ[nd], + pSPARC->nlocProj_SQ[nd], 1, grady_DM, &s_nl(1,0)); + Vnl_vec_mult_dir_SQ(pSPARC, pSQ->Nd_loc, nd, pSPARC->Atom_Influence_nloc_SQ[nd], + pSPARC->nlocProj_SQ[nd], 2, grady_DM, &s_nl(1,1)); + Vnl_vec_mult_dir_SQ(pSPARC, pSQ->Nd_loc, nd, pSPARC->Atom_Influence_nloc_SQ[nd], + pSPARC->nlocProj_SQ[nd], 3, grady_DM, &s_nl(1,2)); + } else if (pSPARC->Calc_pres == 1) { + Vnl_vec_mult_dir_SQ(pSPARC, pSQ->Nd_loc, nd, pSPARC->Atom_Influence_nloc_SQ[nd], + pSPARC->nlocProj_SQ[nd], 2, grady_DM, &pSPARC->pres_nl); + } + + Vnl_vec_mult_J_SQ(pSPARC, pSQ->Nd_loc, nd, pSPARC->Atom_Influence_nloc_SQ[nd], + pSPARC->nlocProj_SQ[nd], gradz_DM, force_nloc + 2 * pSPARC->n_atom); + + if(pSPARC->Calc_stress == 1) { + Vnl_vec_mult_dir_SQ(pSPARC, pSQ->Nd_loc, nd, pSPARC->Atom_Influence_nloc_SQ[nd], + pSPARC->nlocProj_SQ[nd], 1, gradz_DM, &s_nl(2,0)); + Vnl_vec_mult_dir_SQ(pSPARC, pSQ->Nd_loc, nd, pSPARC->Atom_Influence_nloc_SQ[nd], + pSPARC->nlocProj_SQ[nd], 2, gradz_DM, &s_nl(2,1)); + Vnl_vec_mult_dir_SQ(pSPARC, pSQ->Nd_loc, nd, pSPARC->Atom_Influence_nloc_SQ[nd], + pSPARC->nlocProj_SQ[nd], 3, gradz_DM, &s_nl(2,2)); + } else if (pSPARC->Calc_pres == 1) { + Vnl_vec_mult_dir_SQ(pSPARC, pSQ->Nd_loc, nd, pSPARC->Atom_Influence_nloc_SQ[nd], + pSPARC->nlocProj_SQ[nd], 3, gradz_DM, &pSPARC->pres_nl); + } + + if(pSPARC->Calc_stress == 1 && pSPARC->usefock) { + exact_exchange_stress_node_SQ(pSPARC, pSQ->Dn[nd], gradx_DM, grady_DM, gradz_DM, s_exx); + } + } + } + + for (i = 0; i < 3 * pSPARC->n_atom; i++) { + force_nloc[i] *= (-2 * pSPARC->occfac * pSPARC->dV); + } + + if (size > 1) { + MPI_Allreduce(MPI_IN_PLACE, force_nloc, 3 * pSPARC->n_atom, MPI_DOUBLE, MPI_SUM, pSQ->dmcomm_SQ); + } + + if (pSPARC->npspin > 1) { + MPI_Allreduce(MPI_IN_PLACE, force_nloc, 3 * pSPARC->n_atom, MPI_DOUBLE, MPI_SUM, pSPARC->spin_bridge_comm); + } + +#ifdef DEBUG + time2 = MPI_Wtime(); + if(!rank) + printf("Computing non-local component of the forces takes %.3f ms\n", (time2 - time1)*1e3); + + if (!rank) { + printf("force_nloc = \n"); + for (i = 0; i < pSPARC->n_atom; i++) { + printf("%18.14f %18.14f %18.14f\n", force_nloc[i], force_nloc[i+pSPARC->n_atom], force_nloc[i+pSPARC->n_atom*2]); + } + } + if (!rank) { + printf("force_loc = \n"); + for (i = 0; i < pSPARC->n_atom; i++) { + printf("%18.14f %18.14f %18.14f\n", pSPARC->forces[i*3], pSPARC->forces[i*3+1], pSPARC->forces[i*3+2]); + } + } +#endif + + // Add nonlocal forces into correct position. + count = 0; + for (int j = 0; j < 3; j++) { + for (i = 0; i < pSPARC->n_atom; i++) { + pSPARC->forces[j + 3*i] += force_nloc[count++]; + } + } + + double vol; + vol = pSPARC->range_x * pSPARC->range_y * pSPARC->range_z; + + if (pSPARC->Calc_pres + pSPARC->Calc_stress > 0) { + pSPARC->pres_nl *= (-2 * pSPARC->occfac * pSPARC->dV); + energy_nl *= (-pSPARC->occfac * pSPARC->dV); + pSPARC->pres_nl += energy_nl; + } + + if (pSPARC->Calc_stress == 1) { + if (size > 1) { + MPI_Allreduce(MPI_IN_PLACE, &energy_nl, 1, MPI_DOUBLE, MPI_SUM, pSQ->dmcomm_SQ); + MPI_Allreduce(MPI_IN_PLACE, s_k, 9, MPI_DOUBLE, MPI_SUM, pSQ->dmcomm_SQ); + MPI_Allreduce(MPI_IN_PLACE, s_nl, 9, MPI_DOUBLE, MPI_SUM, pSQ->dmcomm_SQ); + } + + if (pSPARC->npspin > 1) { + MPI_Allreduce(MPI_IN_PLACE, &energy_nl, 1, MPI_DOUBLE, MPI_SUM, pSPARC->spin_bridge_comm); + MPI_Allreduce(MPI_IN_PLACE, s_k, 9, MPI_DOUBLE, MPI_SUM, pSPARC->spin_bridge_comm); + MPI_Allreduce(MPI_IN_PLACE, s_nl, 9, MPI_DOUBLE, MPI_SUM, pSPARC->spin_bridge_comm); + } + + for (i = 0; i < 9; i++) { + s_k[i] /= vol; + s_nl[i] *= (-2 * pSPARC->occfac * pSPARC->dV); + s_nl[i] /= vol; + } + energy_nl /= vol; + + symmetrize_stress_SQ(pSPARC->stress_k, s_k); + symmetrize_stress_SQ(pSPARC->stress_nl, s_nl); + pSPARC->stress_nl[0] += energy_nl; + pSPARC->stress_nl[3] += energy_nl; + pSPARC->stress_nl[5] += energy_nl; + + if (pSPARC->usefock && size > 1) { + MPI_Allreduce(MPI_IN_PLACE, &s_exx, 9, MPI_DOUBLE, MPI_SUM, pSQ->dmcomm_SQ); + for (i = 0; i < 9; i++) s_exx[i] *= pSPARC->exx_frac*pSPARC->dV; + s_exx[0] -= 2*pSPARC->Eexx; s_exx[4] -= 2*pSPARC->Eexx; s_exx[8] -= 2*pSPARC->Eexx; + for (i = 0; i < 9; i++) s_exx[i] /= vol; + symmetrize_stress_SQ(pSPARC->stress_exx, s_exx); + } + } else if (pSPARC->Calc_pres == 1) { + if (size > 1) { + MPI_Allreduce(MPI_IN_PLACE, &pSPARC->pres_nl, 1, MPI_DOUBLE, MPI_SUM, pSQ->dmcomm_SQ); + } + if (pSPARC->npspin > 1) { + MPI_Allreduce(MPI_IN_PLACE, &pSPARC->pres_nl, 1, MPI_DOUBLE, MPI_SUM, pSPARC->spin_bridge_comm); + } + if (pSPARC->usefock) exact_exchange_pressure_SQ(pSPARC); + } + + free(force_nloc); + free(gradx_DM); + free(grady_DM); + free(gradz_DM); + if (!pSPARC->usefock) free(DMcol_loc); + if (pSPARC->sqHighTFlag == 0) { + free(t0); + } +#undef s_k +#undef s_nl +} + + +/** + * @brief Calculate nonlocal term of pressure in SQ method + */ +void Calculate_nonlocal_pressure_SQ(SPARC_OBJ *pSPARC) { + // Nonlocal pressure term are calculated in SQ force calculation. + int rank; + MPI_Comm_rank(MPI_COMM_WORLD, &rank); +#ifdef DEBUG + if (!rank){ + printf("Pressure contribution from nonlocal pseudopotential: %.15f Ha\n",pSPARC->pres_nl); + } +#endif + return; +} + +/** + * @brief Calculate nonlocal and kinetic term of stress in SQ method + */ +void Calculate_nonlocal_kinetic_stress_SQ(SPARC_OBJ *pSPARC) { + // Nonlocal and kinetic stress are calculated in SQ force calculation. + int rank; + MPI_Comm_rank(MPI_COMM_WORLD, &rank); +#ifdef DEBUG + if (!rank){ + printf("\nNon-local contribution to stress"); + PrintStress(pSPARC, pSPARC->stress_nl, NULL); + printf("\nKinetic contribution to stress"); + PrintStress(pSPARC, pSPARC->stress_k, NULL); + } +#endif + return; +} + + +/** + * @brief Compute repulsive force correction for atoms having rc-overlap + * + * TODO: Add implementation from SQDFT + */ +void OverlapCorrection_forces_SQ(SPARC_OBJ *pSPARC) { + return; +} + +/** + * @brief Calculate second derivative of 1 point + */ +double D2_1point(double *vec, int N, double *D2_stencil_coeffs, int FDn, int stride) +{ + double D2 = vec[N] * D2_stencil_coeffs[0]; + for(int r = 1; r <= FDn; r++) { + int rstride = r * stride; + D2 += (vec[N + rstride] + vec[N - rstride]) * D2_stencil_coeffs[r]; + } + return D2; +} + +/** + * @brief Calculate first derivative of 1 point + */ +double D1_1point(double *vec, int N, double *D1_stencil_coeffs, int FDn, int stride) +{ + double D1 = 0; + for(int r = 1; r <= FDn; r++) { + int rstride = r * stride; + D1 += (vec[N + rstride] - vec[N - rstride]) * D1_stencil_coeffs[r]; + } + return D1; +} + + +/** + * @brief symmetrize SQ stress + */ +void symmetrize_stress_SQ(double *stress_out, double *stress_in) { +#define stress_in(i,j) stress_in[i*3+j] + + stress_out[0] = stress_in(0,0); + stress_out[1] = (stress_in(0,1) + stress_in(1,0)) / 2; + stress_out[2] = (stress_in(0,2) + stress_in(2,0)) / 2;; + stress_out[3] = stress_in(1,1); + stress_out[4] = (stress_in(1,2) + stress_in(2,1)) / 2; + stress_out[5] = stress_in(2,2); +#undef stress_in +} \ No newline at end of file diff --git a/src/makefile b/src/makefile index 5cfb9d1e..091d52c7 100644 --- a/src/makefile +++ b/src/makefile @@ -13,12 +13,15 @@ USE_DP_SUBEIG = 0 # Set USE_FFTW = 1 to use FFTW for fast Fourier transform in vdWDF. Don't open it together with USE_MKL USE_FFTW = 0 # Set DEBUG_MODE = 1 to run with debug mode and print debug output -DEBUG_MODE = 0 +DEBUG_MODE = 1 # Enable SIMD vectorization for complex stencil routines # CAUTION: for some compilers this results in wrong results! Use for intel/19.0.3 or later versions ENABLE_SIMD_COMPLEX = 1 +# Enable ACCEL by GT +USE_ACCELGT = 0 + # Specify the path MKLROOT if it's not already set to compile with MKL, e.g, # MKLROOT = /opt/intel/compilers_and_libraries_2017.4.196/linux/mkl @@ -33,7 +36,7 @@ ENABLE_SIMD_COMPLEX = 1 # BLASROOT = /usr/lib64 # LDFLAGS += -L$(BLASROOT) -CPPFLAGS = -Iinclude/ -Ixc/exx/include -Ixc/vdW/d3/include -Ixc/vdW/vdWDF/include -Ixc/mgga/include -IhighT/include -Icyclix/include -Icyclix/mlff -IhighT/mlff -Imlff/ +CPPFLAGS = -Iinclude/ -Ixc/exx/include -Ixc/vdW/d3/include -Ixc/vdW/vdWDF/include -Ixc/mgga/include -IlinearScaling/include -Iofdft/ -Icyclix/include -Icyclix/mlff -IhighT/mlff -Imlff/ -IhighT/include LDLIBS = -lrt ifeq ($(USE_MKL), 1) @@ -83,7 +86,7 @@ OBJSC = main.o initialization.o readfiles.o atomdata.o parallelization.o relax.o hamiltonianVecRoutines.o lapVecRoutines.o lapVecRoutinesKpt.o \ linearSolver.o mixing.o exchangeCorrelation.o eigenSolver.o eigenSolverKpt.o energy.o \ forces.o stress.o pressure.o finalization.o spinOrbitCoupling.o printing.o \ - linearAlgebra.o \ + linearAlgebra.o kroneckerLaplacian.o\ xc/vdW/d3/d3correction.o xc/vdW/d3/d3findR0ab.o xc/vdW/d3/d3copyC6.o \ xc/vdW/d3/d3initialization.o xc/vdW/d3/d3finalization.o xc/vdW/d3/d3forceStress.o \ xc/vdW/vdWDF/vdWDFinitialization.o xc/vdW/vdWDF/vdWDFfinalization.o \ @@ -95,11 +98,12 @@ OBJSC = main.o initialization.o readfiles.o atomdata.o parallelization.o relax.o xc/exx/exactExchange.o xc/exx/exactExchangeKpt.o xc/exx/exactExchangeInitialization.o \ xc/exx/exactExchangeFinalization.o xc/exx/exactExchangeStress.o \ xc/exx/exactExchangePressure.o xc/exx/exactExchangeEnergyDensity.o \ - highT/sq.o highT/sqInitialization.o highT/sqFinalization.o highT/sqEnergy.o\ - highT/sqDensity.o highT/sqNlocVecRoutines.o highT/sqParallelization.o \ - highT/sqProperties.o highT/sqtool.o \ + linearScaling/sq.o linearScaling/sqInitialization.o linearScaling/sqFinalization.o linearScaling/sqEnergy.o\ + linearScaling/sqDensity.o linearScaling/sqNlocVecRoutines.o linearScaling/sqParallelization.o linearScaling/sqProperties.o\ + highT/sqHighTExactExchange.o highT/sqHighT.o highT/sqHighTDensity.o highT/sqHighTInitialization.o\ cyclix/cyclix_tools.o cyclix/cyclix_forces.o cyclix/cyclix_gradVec.o cyclix/cyclix_lapVec.o \ cyclix/cyclix_stress.o \ + ofdft/ofdft.o\ mlff/covariance_matrix.o mlff/regression.o mlff/spherical_harmonics.o mlff/soap_descriptor.o mlff/sparc_mlff_interface.o \ mlff/bessel_NR.o mlff/nrutils.o mlff/sparsification.o mlff/tools_mlff.o mlff/mlff_read_write.o \ mlff/descriptor.o mlff/ddbp_tools.o highT/mlff/internal_energy_model.o cyclix/mlff/cyclix_mlff_tools.o \ diff --git a/src/nlocVecRoutines.c b/src/nlocVecRoutines.c index b9d831c0..d0fcc563 100644 --- a/src/nlocVecRoutines.c +++ b/src/nlocVecRoutines.c @@ -119,7 +119,7 @@ void GetInfluencingAtoms_nloc(SPARC_OBJ *pSPARC, ATOM_NLOC_INFLUENCE_OBJ **Atom_ atmcount++; ppmin = ppmax = qqmin = qqmax = rrmin = rrmax = 0; if (pSPARC->BCx == 0) { - if (pSPARC->SQFlag == 1) { + if (pSPARC->sqAmbientFlag == 1 || pSPARC->sqHighTFlag == 1) { // rcut_x is the real ruct in x direction. double rcut_x = pSPARC->pSQ->nloc[0] * pSPARC->delta_x; ppmax = floor((rcbox_x + Lx - x0 + rcut_x) / Lx + TEMP_TOL); @@ -130,7 +130,7 @@ void GetInfluencingAtoms_nloc(SPARC_OBJ *pSPARC, ATOM_NLOC_INFLUENCE_OBJ **Atom_ } } if (pSPARC->BCy == 0) { - if (pSPARC->SQFlag == 1) { + if (pSPARC->sqAmbientFlag == 1 || pSPARC->sqHighTFlag == 1) { double rcut_y = pSPARC->pSQ->nloc[1] * pSPARC->delta_y; qqmax = floor((rcbox_y + Ly - y0 + rcut_y) / Ly + TEMP_TOL); qqmin = -floor((rcbox_y + y0 + rcut_y) / Ly + TEMP_TOL); @@ -140,7 +140,7 @@ void GetInfluencingAtoms_nloc(SPARC_OBJ *pSPARC, ATOM_NLOC_INFLUENCE_OBJ **Atom_ } } if (pSPARC->BCz == 0) { - if (pSPARC->SQFlag == 1) { + if (pSPARC->sqAmbientFlag == 1 || pSPARC->sqHighTFlag == 1) { double rcut_z = pSPARC->pSQ->nloc[2] * pSPARC->delta_z; rrmax = floor((rcbox_z + Lz - z0 + rcut_z) / Lz + TEMP_TOL); rrmin = -floor((rcbox_z + z0 + rcut_z) / Lz + TEMP_TOL); @@ -206,7 +206,7 @@ void GetInfluencingAtoms_nloc(SPARC_OBJ *pSPARC, ATOM_NLOC_INFLUENCE_OBJ **Atom_ atmcount2++; ppmin = ppmax = qqmin = qqmax = rrmin = rrmax = 0; if (pSPARC->BCx == 0) { - if (pSPARC->SQFlag == 1) { + if (pSPARC->sqAmbientFlag == 1 || pSPARC->sqHighTFlag == 1) { double rcut_x = pSPARC->pSQ->nloc[0] * pSPARC->delta_x; ppmax = floor((rcbox_x + Lx - x0 + rcut_x) / Lx + TEMP_TOL); ppmin = -floor((rcbox_x + x0 + rcut_x) / Lx + TEMP_TOL); @@ -216,7 +216,7 @@ void GetInfluencingAtoms_nloc(SPARC_OBJ *pSPARC, ATOM_NLOC_INFLUENCE_OBJ **Atom_ } } if (pSPARC->BCy == 0) { - if (pSPARC->SQFlag == 1) { + if (pSPARC->sqAmbientFlag == 1 || pSPARC->sqHighTFlag == 1) { double rcut_y = pSPARC->pSQ->nloc[1] * pSPARC->delta_y; qqmax = floor((rcbox_y + Ly - y0 + rcut_y) / Ly + TEMP_TOL); qqmin = -floor((rcbox_y + y0 + rcut_y) / Ly + TEMP_TOL); @@ -226,7 +226,7 @@ void GetInfluencingAtoms_nloc(SPARC_OBJ *pSPARC, ATOM_NLOC_INFLUENCE_OBJ **Atom_ } } if (pSPARC->BCz == 0) { - if (pSPARC->SQFlag == 1) { + if (pSPARC->sqAmbientFlag == 1 || pSPARC->sqHighTFlag == 1) { double rcut_z = pSPARC->pSQ->nloc[2] * pSPARC->delta_z; rrmax = floor((rcbox_z + Lz - z0 + rcut_z) / Lz + TEMP_TOL); rrmin = -floor((rcbox_z + z0 + rcut_z) / Lz + TEMP_TOL); diff --git a/src/occupation.c b/src/occupation.c index c110c963..f0e8c8c5 100644 --- a/src/occupation.c +++ b/src/occupation.c @@ -184,7 +184,7 @@ double Calculate_FermiLevel(SPARC_OBJ *pSPARC, double x1, double x2, double tol, { #define EPSILON 1e-16 #define SIGN(a,b) ((b) > 0.0 ? fabs((a)) : -fabs((a))) - if (pSPARC->SQFlag == 1) { + if (pSPARC->sqAmbientFlag == 1 || pSPARC->sqHighTFlag == 1) { if (pSPARC->pSQ->dmcomm_SQ == MPI_COMM_NULL) return 0.0; } else { if (pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return 0.0; @@ -293,7 +293,7 @@ double local_Calculate_FermiLevel(SPARC_OBJ *pSPARC, double x1, double x2, doubl { #define EPSILON 1e-16 #define SIGN(a, b) ((b) > 0.0 ? fabs((a)) : -fabs((a))) - if (pSPARC->SQFlag == 1) { + if (pSPARC->sqAmbientFlag == 1 || pSPARC->sqHighTFlag == 1) { if (pSPARC->pSQ->dmcomm_SQ == MPI_COMM_NULL) return 0.0; } else { if (pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return 0.0; diff --git a/src/ofdft/ofdft.c b/src/ofdft/ofdft.c new file mode 100644 index 00000000..d1f62118 --- /dev/null +++ b/src/ofdft/ofdft.c @@ -0,0 +1,764 @@ +/*** + * @file ofdft.c + * @brief This file contains the functions for Orbital Free DFT. + * + * @authors Xin Jing + * Phanish Suryanarayana + * + * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech. + */ + +#include +#include +#include +#include +#include +#include +#include +/** BLAS and LAPACK routines */ +#ifdef USE_MKL + #include +#else + #include + #include +#endif +/** ScaLAPACK routines */ +#ifdef USE_MKL + #include "blacs.h" // Cblacs_* + #include + #include + #include +#endif +#ifdef USE_SCALAPACK + #include "blacs.h" // Cblacs_* + #include "scalapack.h" // ScaLAPACK functions +#endif + +#include "ofdft.h" +#include "tools.h" +#include "lapVecRoutines.h" +#include "electrostatics.h" +#include "exchangeCorrelation.h" +#include "lapVecRoutines.h" +#include "parallelization.h" +#include "electronicGroundState.h" + +#define max(a,b) ((a)>(b)?(a):(b)) +#define min(a,b) ((a)<(b)?(a):(b)) + +#define TEMP_TOL (1e-14) + + +/** + * @brief Initialize OFDFT variables + */ +void init_OFDFT(SPARC_OBJ *pSPARC) { + pSPARC->OFDFT_Cf = 0.3*pow(3*M_PI*M_PI,2.0/3); + pSPARC->OFDFT_lambda = 0.2; +} + +/** + * @brief OFDFT NLCG algorithm to solve for electron density + */ +void OFDFT_NLCG_TETER(SPARC_OBJ *pSPARC) { + if (pSPARC->dmcomm_phi == MPI_COMM_NULL) return; + int i, iter, iter2, maxit, DMnd, rank, s_iter; + int *DMVertices; + double tol1, tol2, eta, s, cst, deltaNew, v1, v2, xi, time1, time2; + double *u, *F, *r, *d, *r_old; + MPI_Comm comm; + comm = pSPARC->dmcomm_phi; + MPI_Comm_rank(comm, &rank); + FILE *output_fp; + + if (!rank && pSPARC->Verbosity) { + output_fp = fopen(pSPARC->OutFilename,"a"); + if (output_fp == NULL) { + printf("\nCannot open file \"%s\"\n",pSPARC->OutFilename); + exit(EXIT_FAILURE); + } + fprintf(output_fp,"===================================================================\n"); + + if(pSPARC->RelaxFlag >= 1) + fprintf(output_fp," Orbital Free DFT NLCG (OFDFT-NLCG#%d) \n", + pSPARC->RelaxCount + pSPARC->restartCount + (pSPARC->RestartFlag == 0)); + else + fprintf(output_fp," Orbital Free DFT NLCG (OFDFT-NLCG#%d) \n",1); + + fprintf(output_fp,"===================================================================\n"); + fprintf(output_fp,"Iteration Free Energy (Ha/atom) NLCG Error Timing (sec)\n"); + fclose(output_fp); + } + + iter = iter2 = 0; + maxit = 1500; + DMnd = pSPARC->Nd_d; + tol1 = pSPARC->OFDFT_tol * pSPARC->OFDFT_tol * pSPARC->Nd; + // Tolerance of brents method to find step length s + tol2 = 1E-2; + DMVertices = pSPARC->DMVertices; + cst = sqrt(pSPARC->Nelectron / pSPARC->dV); + + F = (double *) calloc(DMnd, sizeof(double)); + r = (double *) calloc(DMnd, sizeof(double)); + d = (double *) calloc(DMnd, sizeof(double)); + r_old = (double *) calloc(DMnd, sizeof(double)); + pSPARC->OFDFT_u = (double *) calloc(DMnd, sizeof(double)); + assert(F != NULL && r != NULL && d != NULL && r_old != NULL && pSPARC->OFDFT_u != NULL); + + time1 = MPI_Wtime(); + u = pSPARC->OFDFT_u; + // Be careful! Esc is only correct in rank 0. + // Could be replaced by using MPI_Allreduce in Esc part. + MPI_Bcast(&pSPARC->Esc, 1, MPI_DOUBLE, 0, comm); + for (i = 0; i < DMnd; i++) { + u[i] = sqrt(fabs(pSPARC->electronDens[i])); + } + + HamiltonianVecRoutines_OFDFT(pSPARC, DMnd, DMVertices, u, F, comm); + VectorDotProduct(F, u, DMnd, &eta, comm); + eta *= (pSPARC->dV / pSPARC->Nelectron); + for (i = 0; i < DMnd; i++) + r[i] = -2 * (F[i] - eta * u[i]); + + s = Brent_Emin(pSPARC, tol2, u, r, &s_iter); + extend_normalized_vector(u, r, s, u, DMnd, cst, comm); + for (i = 0; i < DMnd; i++) r_old[i] = r[i]; + + while (iter < maxit) { + HamiltonianVecRoutines_OFDFT(pSPARC, DMnd, DMVertices, u, F, comm); + VectorDotProduct(F, u, DMnd, &eta, comm); + eta *= (pSPARC->dV / pSPARC->Nelectron); + for (i = 0; i < DMnd; i++) + r[i] = -2 * (F[i] - eta * u[i]); + + VectorDotProduct(r, r, DMnd, &deltaNew, comm); + + time2 = MPI_Wtime(); + if (!rank && pSPARC->Verbosity) { + output_fp = fopen(pSPARC->OutFilename,"a"); + if (output_fp == NULL) { + printf("\nCannot open file \"%s\"\n",pSPARC->OutFilename); + exit(EXIT_FAILURE); + } + fprintf(output_fp,"%-6d %18.10E %.3E %.3f\n", + iter+1, pSPARC->Etot/pSPARC->n_atom, sqrt(deltaNew/pSPARC->Nd), time2 - time1); + fclose(output_fp); + } + time1 = MPI_Wtime(); + + #ifdef DEBUG + if (!rank) printf(" iter%-5d s %.6f s-iter %d Energy(Ha/atom) %.6E error %.3E\n", + iter + 1, s, s_iter, pSPARC->Etot/pSPARC->n_atom, sqrt(deltaNew/pSPARC->Nd)); + #endif + + if (deltaNew < tol1) break; + VectorDotProduct(r_old, r, DMnd, &v1, comm); + VectorDotProduct(r_old, r_old, DMnd, &v2, comm); + xi = (deltaNew - v1) / v2; + + if (iter2 == 30 || xi <= 0) { + for (i = 0; i < DMnd; i++) d[i] = r[i]; + iter2 = 0; + } else { + for (i = 0; i < DMnd; i++) + d[i] = xi * d[i] + r[i]; + } + s = Brent_Emin(pSPARC, tol2, u, d, &s_iter); + extend_normalized_vector(u, d, s, u, DMnd, cst, comm); + + for (i = 0; i < DMnd; i++) r_old[i] = r[i]; + iter2 ++; + iter ++; + } + if (iter == maxit) { + if (!rank) printf("WARNING: OFDFT-NLCG %d did not converge to desired accuracy!\n", + pSPARC->RelaxCount + pSPARC->restartCount + (pSPARC->RestartFlag == 0)); + // write to .out file + output_fp = fopen(pSPARC->OutFilename,"a"); + if (output_fp == NULL) { + printf("\nCannot open file \"%s\"\n",pSPARC->OutFilename); + exit(EXIT_FAILURE); + } + fprintf(output_fp,"WARNING: OFDFT-NLCG %d did not converge to desired accuracy!\n", + pSPARC->RelaxCount + pSPARC->restartCount + (pSPARC->RestartFlag == 0)); + fclose(output_fp); + } + + ofdftTotalEnergy(pSPARC, u); + + free(F); + free(r); + free(d); + free(r_old); + free(pSPARC->OFDFT_u); + return; +} + +/** + * @brief Calculate Hamiltonian times a vector in a matrix-free way. + * + * The Hamiltonian includes the TFW kinetic functional. + * TODO: add WGC kinetic functional. + */ +void HamiltonianVecRoutines_OFDFT( + SPARC_OBJ *pSPARC, int DMnd, int *DMVertices, + double *u, double *Hu, MPI_Comm comm) { + + int i, nproc; + double cst; + MPI_Comm_size(comm, &nproc); + + for (i = 0; i < DMnd; i ++) + pSPARC->electronDens[i] = u[i] * u[i]; + + // solve the poisson equation for electrostatic potential, "phi" + Calculate_elecstPotential(pSPARC); + + // calculate xc potential (LDA, PW92), "Vxc" + Calculate_Vxc(pSPARC); + + // calculate Veff_loc_dmcomm_phi = phi + Vxc in "phi-domain" + Calculate_Veff_loc_dmcomm_phi(pSPARC); + + // calculate Vk TFW kinetic functional + // Vk = (5/3)*Cf*(rho.^(2/3)) + cst = (5.0 / 3.0) * pSPARC->OFDFT_Cf; + for (i = 0; i < DMnd; i++) + pSPARC->Veff_loc_dmcomm_phi[i] += cst * pow(pSPARC->electronDens[i], (2.0/3)); + + int dims[3], periods[3], my_coords[3]; + if (nproc > 1) + MPI_Cart_get(comm, 3, dims, periods, my_coords); + else + dims[0] = dims[1] = dims[2] = 1; + + cst = -0.5 * pSPARC->OFDFT_lambda; + + if (pSPARC->cell_typ == 0) + Lap_plus_diag_vec_mult_orth( + pSPARC, DMnd, DMVertices, 1, cst, 1.0, 0.0, + pSPARC->Veff_loc_dmcomm_phi, u, DMnd, Hu, DMnd, comm, dims); + else + Lap_plus_diag_vec_mult_nonorth( + pSPARC, DMnd, DMVertices, 1, cst, 1.0, 0.0, + pSPARC->Veff_loc_dmcomm_phi, u, DMnd, Hu, DMnd, comm, pSPARC->comm_dist_graph_phi, dims); + return; +} + +/** + * @brief Brents algorithm to find a minimal point within an interval + * + * argmin_s Energy(u + s * d) + * return the s and s_iter is the number of iterations to get s. + * TODO: make it more general. Input option for interval, input constraint function, etc. + */ +double Brent_Emin(SPARC_OBJ *pSPARC, double tol, double *U, double *D, int *s_iter) { + + int iter, maxit, DMnd, rank; + double ax, bx, cx, cgold, zeps, tol1, tol2; + double a, b, d, e, etemp, fu, fv, fw, fx, p, q, r, u, v, w, x, xm; + MPI_Comm comm; + + maxit = 100; + ax = 0.0; // lowerbound of interval + bx = 0.5; // start point, middle of interval + cx = 1.0; // upperbound of interval + cgold = 0.3819660; + zeps = 1e-10; + DMnd = pSPARC->Nd_d; + comm = pSPARC->dmcomm_phi; + MPI_Comm_rank(comm, &rank); + + a = min(ax,cx); + b = max(ax,cx); + v = bx; + // This is the start point in MATLAB fminbnd function + // middle point seems to be slightly better + // v = a + cgold * (b-a); + w = v; + x = v; + e = d = 0; + + fx = energy_constraint(pSPARC, U, D, x, DMnd, comm); + fv = fx; + fw = fx; + for (iter = 1; iter < maxit; iter++) { + xm = 0.5 * (a + b); + tol1 = tol * fabs(x) + zeps; + tol2 = 2 * tol1; + if (fabs(x - xm) <= tol2 - 0.5*(b - a)) break; + if (fabs(e) > tol1) { + r = (x - w) * (fx - fv); + q = (x - v) * (fx - fw); + p = (x - v) * q - (x - w) * r; + q = 2 * (q - r); + if (q > 0) p = -p; + q = fabs(q); + etemp = e; + e = d; + if(fabs(p) >= fabs(0.5 * q * etemp) || p <= q * (a-x) || p >= q * (b - x)) goto one; + d = p/q; + u = x+d; + if(((u-a) < tol2) || ((b-u) < tol2)) + d = (((xm-x) >= 0) ? fabs(tol1) : -fabs(tol1)); + goto two; + } + + one:if(x >= xm) e = a-x; + else e = b - x; + d = cgold * e; + + two:if (fabs(d) >= tol1) + u = x + d; + else + u = x + ((d >= 0) ? fabs(tol1) : -fabs(tol1)); + fu = energy_constraint(pSPARC, U, D, u, DMnd, comm); + if (fu <= fx) { + if (u >= x) + a=x; + else + b=x; + + v = w; + fv = fw; + w = x; + fw = fx; + x = u; + fx = fu; + } else { + if (u < x) + a=u; + else + b=u; + + if(fu <= fw || w == x) { + v = w; + fv = fw; + w = u; + fw = fu; + } else if(fu <= fv || v == x || v == w) { + v = u; + fv = fu; + } + } + } + *s_iter = iter; + if(iter == maxit && !rank) + printf("WARNING: Brents method finidng min s fails to converge within %d iterations!", maxit); + + return x; +} + +/** + * @brief Compute the energy with sqrt(rho) = u + s * d + * + * return Energy per atom in Ha/atom + */ +double energy_constraint(SPARC_OBJ *pSPARC, double *u, double *d, double s, int DMnd, MPI_Comm comm) { + int i; + double cst, *nu; + + cst = sqrt(pSPARC->Nelectron / pSPARC->dV); + nu = (double *) calloc(sizeof(double), DMnd); + extend_normalized_vector(u, d, s, nu, DMnd, cst, comm); + for (i = 0; i < DMnd; i ++) + pSPARC->electronDens[i] = nu[i] * nu[i]; + + Calculate_Vxc(pSPARC); + // solve the poisson equation for electrostatic potential, "phi" + Calculate_elecstPotential(pSPARC); + ofdftTotalEnergy(pSPARC, nu); + free(nu); + return (pSPARC->Etot/pSPARC->n_atom); +} + +/** + * @brief Compute the energy with sqrt(rho) = u + */ +void ofdftTotalEnergy(SPARC_OBJ *pSPARC, double *u) { + + int i, DMnd, rank; + double E1, E2, Et1, Et2; + double *Lapu; + MPI_Comm comm; + + Et1 = Et2 = 0; + DMnd = pSPARC->Nd_d; + comm = pSPARC->dmcomm_phi; + Lapu = (double *) calloc(DMnd, sizeof(double)); + MPI_Comm_rank(comm, &rank); + + // calculate exchange correlation energy + Calculate_Exc(pSPARC, pSPARC->electronDens); + + // Eele = 0.5 * integral of phi * (rho + b) + VectorDotProduct(pSPARC->psdChrgDens, pSPARC->elecstPotential, DMnd, &E1, comm); + VectorDotProduct(pSPARC->electronDens, pSPARC->elecstPotential, DMnd, &E2, comm); + E1 *= 0.5 * pSPARC->dV; + E2 *= 0.5 * pSPARC->dV; + pSPARC->OFDFT_Eele = E1 + E2; + + // Et1 = S.ofdft_Cf*sum(rho.^(5/3))*S.dV; + for (i = 0; i < DMnd; i++) + Et1 += pow(pSPARC->electronDens[i], (5.0/3)); + Et1 *= (pSPARC->OFDFT_Cf * pSPARC->dV); + MPI_Allreduce(MPI_IN_PLACE, &Et1, 1, MPI_DOUBLE, MPI_SUM, comm); + + // Et2 = integral of -0.5 * dot(u,Lap(u)) + Lap_vec_mult(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, u, DMnd, Lapu, DMnd, comm); + VectorDotProduct(u, Lapu, DMnd, &Et2, comm); + Et2 *= (-0.5 * pSPARC->dV); + + pSPARC->OFDFT_Ek = Et1 + pSPARC->OFDFT_lambda * Et2; + + pSPARC->Etot = pSPARC->Exc + pSPARC->OFDFT_Eele + pSPARC->OFDFT_Ek + pSPARC->Esc; + // if(!rank) printf("Etot %f, Ek %f, Exc %f, Eele %f, Esc %f\n", pSPARC->Etot, pSPARC->OFDFT_Ek, pSPARC->Exc, pSPARC->OFDFT_Eele, pSPARC->Esc); + free(Lapu); + + return; +} + +/** + * @brief Set up sub-communicators for OFDFT. + * + * Note: Part of the codes are copied and modified from the code in parallelization.c file + */ +void Setup_Comms_OFDFT(SPARC_OBJ *pSPARC) { + int i, dims[3] = {0, 0, 0}, periods[3], ierr; + int nproc, rank; + int npNd, gridsizes[3], minsize, coord_dmcomm[3], rank_dmcomm; + int DMnx, DMny, DMnz, DMnd; +#ifdef DEBUG + double t1, t2; +#endif + MPI_Comm_size(MPI_COMM_WORLD, &nproc); + MPI_Comm_rank(MPI_COMM_WORLD, &rank); +#ifdef DEBUG + if (rank == 0) printf("Set up OFDFT communicators.\n"); +#endif + + //------------------------------------------------// + // set up poisson domain // + //------------------------------------------------// + // some variables are reused here + npNd = pSPARC->npNdx_phi * pSPARC->npNdy_phi * pSPARC->npNdz_phi; + gridsizes[0] = pSPARC->Nx; + gridsizes[1] = pSPARC->Ny; + gridsizes[2] = pSPARC->Nz; + minsize = pSPARC->order/2; + + if (npNd == 0) { + // when user does not provide domain decomposition parameters + npNd = nproc; // try to use all processors + SPARC_Dims_create(npNd, 3, gridsizes, minsize, dims, &ierr); + if (ierr == 1 && rank == 0) { + printf("WARNING: error occured when calculating best domain distribution." + "Please check if your gridsizes are less than MINSIZE\n"); + } + pSPARC->npNdx_phi = dims[0]; + pSPARC->npNdy_phi = dims[1]; + pSPARC->npNdz_phi = dims[2]; + pSPARC->useDefaultParalFlag = 1; + } else if (npNd < 0 || npNd > nproc || pSPARC->Nx / pSPARC->npNdx_phi < minsize || + pSPARC->Ny / pSPARC->npNdy_phi < minsize || pSPARC->Nz / pSPARC->npNdz_phi < minsize) { + // when domain decomposition parameters are not reasonable + npNd = nproc; + SPARC_Dims_create(npNd, 3, gridsizes, minsize, dims, &ierr); + if (ierr == 1 && rank == 0) { + printf("WARNING: error occured when calculating best domain distribution." + "Please check if your gridsizes are less than MINSIZE\n"); + } + pSPARC->npNdx_phi = dims[0]; + pSPARC->npNdy_phi = dims[1]; + pSPARC->npNdz_phi = dims[2]; + if (!rank) printf("WARNING: Default parallelization used because parallelization parameters are unreasonable.\n"); + pSPARC->useDefaultParalFlag = 1; + } else { + dims[0] = pSPARC->npNdx_phi; + dims[1] = pSPARC->npNdy_phi; + dims[2] = pSPARC->npNdz_phi; + if (!rank) printf("WARNING: Default parallelization not used. This could result in degradation of performance.\n"); + pSPARC->useDefaultParalFlag = 0; + } + + // recalculate number of processors in dmcomm_phi + npNd = pSPARC->npNdx_phi * pSPARC->npNdy_phi * pSPARC->npNdz_phi; + + periods[0] = 1 - pSPARC->BCx; + periods[1] = 1 - pSPARC->BCy; + periods[2] = 1 - pSPARC->BCz; + +#ifdef DEBUG + t1 = MPI_Wtime(); +#endif + + // Processes in bandcomm with rank >= dims[0]*dims[1]*…*dims[d-1] will return MPI_COMM_NULL + MPI_Cart_create(MPI_COMM_WORLD, 3, dims, periods, 1, &pSPARC->dmcomm_phi); // 1 is to reorder rank + +#ifdef DEBUG + if (rank == 0) { + printf("========================================================================\n" + "Poisson domain decomposition:" + "np total = %d, {Nx, Ny, Nz} = {%d, %d, %d}\n" + "nproc used = %d = {%d, %d, %d}, nodes/proc = {%.2f, %.2f, %.2f}\n\n", + nproc,pSPARC->Nx,pSPARC->Ny,pSPARC->Nz,dims[0]*dims[1]*dims[2],dims[0],dims[1],dims[2],pSPARC->Nx/(double)dims[0],pSPARC->Ny/(double)dims[1],pSPARC->Nz/(double)dims[2]); + } +#endif + + // find the vertices of the domain in each processor + // pSPARC->DMVertices[6] = [xs,xe,ys,ye,zs,ze] + // int Nx_dist, Ny_dist, Nz_dist; + if (pSPARC->dmcomm_phi != MPI_COMM_NULL) { + MPI_Comm_rank(pSPARC->dmcomm_phi, &rank_dmcomm); + MPI_Cart_coords(pSPARC->dmcomm_phi, rank_dmcomm, 3, coord_dmcomm); + + gridsizes[0] = pSPARC->Nx; + gridsizes[1] = pSPARC->Ny; + gridsizes[2] = pSPARC->Nz; + + // find size of distributed domain + pSPARC->Nx_d = block_decompose(gridsizes[0], dims[0], coord_dmcomm[0]); + pSPARC->Ny_d = block_decompose(gridsizes[1], dims[1], coord_dmcomm[1]); + pSPARC->Nz_d = block_decompose(gridsizes[2], dims[2], coord_dmcomm[2]); + pSPARC->Nd_d = pSPARC->Nx_d * pSPARC->Ny_d * pSPARC->Nz_d; + + // find corners of the distributed domain + pSPARC->DMVertices[0] = block_decompose_nstart(gridsizes[0], dims[0], coord_dmcomm[0]); + pSPARC->DMVertices[1] = pSPARC->DMVertices[0] + pSPARC->Nx_d - 1; + pSPARC->DMVertices[2] = block_decompose_nstart(gridsizes[1], dims[1], coord_dmcomm[1]); + pSPARC->DMVertices[3] = pSPARC->DMVertices[2] + pSPARC->Ny_d - 1; + pSPARC->DMVertices[4] = block_decompose_nstart(gridsizes[2], dims[2], coord_dmcomm[2]); + pSPARC->DMVertices[5] = pSPARC->DMVertices[4] + pSPARC->Nz_d - 1; + } else { + rank_dmcomm = -1; + coord_dmcomm[0] = -1; coord_dmcomm[1] = -1; coord_dmcomm[2] = -1; + pSPARC->Nx_d = 0; + pSPARC->Ny_d = 0; + pSPARC->Nz_d = 0; + pSPARC->Nd_d = 0; + pSPARC->DMVertices[0] = 0; + pSPARC->DMVertices[1] = 0; + pSPARC->DMVertices[2] = 0; + pSPARC->DMVertices[3] = 0; + pSPARC->DMVertices[4] = 0; + pSPARC->DMVertices[5] = 0; + } + + // Set up a 26 neighbor communicator for nonorthogonal systems + // TODO: Modify the communicator based on number of non zero enteries in off diagonal of pSPARC->lapcT + // TODO: Take into account more than 26 Neighbors + if(pSPARC->cell_typ != 0) { + if(pSPARC->dmcomm_phi != MPI_COMM_NULL) { + int rank_chk, dir, tmp; + int ncoords[3]; + int nnproc = 1; // No. of neighboring processors in each direction + int nneighb = pow(2*nnproc+1,3) - 1; // 6 faces + 12 edges + 8 corners + int *neighb; + neighb = (int *) malloc(nneighb * sizeof (int)); + int count = 0, i, j, k; + for(k = -nnproc; k <= nnproc; k++){ + for(j = -nnproc; j <= nnproc; j++){ + for(i = -nnproc; i <= nnproc; i++){ + tmp = 0; + if(i == 0 && j == 0 && k == 0){ + continue; + } else{ + ncoords[0] = coord_dmcomm[0] + i; + ncoords[1] = coord_dmcomm[1] + j; + ncoords[2] = coord_dmcomm[2] + k; + for(dir = 0; dir < 3; dir++){ + if(periods[dir]){ + if(ncoords[dir] < 0) + ncoords[dir] += dims[dir]; + else if(ncoords[dir] >= dims[dir]) + ncoords[dir] -= dims[dir]; + tmp = 1; + } else{ + if(ncoords[dir] < 0 || ncoords[dir] >= dims[dir]){ + rank_chk = MPI_PROC_NULL; + tmp = 0; + break; + } + else + tmp = 1; + } + } + //TODO: For dirchlet give rank = MPI_PROC_NULL for out of bounds coordinates + if(tmp == 1) + MPI_Cart_rank(pSPARC->dmcomm_phi,ncoords,&rank_chk); // proc rank corresponding to ncoords_mapped + + neighb[count] = rank_chk; + count++; + } + } + } + } + MPI_Dist_graph_create_adjacent(pSPARC->dmcomm_phi,nneighb,neighb,(int *)MPI_UNWEIGHTED,nneighb,neighb,(int *)MPI_UNWEIGHTED,MPI_INFO_NULL,0,&pSPARC->comm_dist_graph_phi); // creates a distributed graph topology (adjacent, cartesian cubical) + //pSPARC->dmcomm_phi = pSPARC->comm_dist_graph_phi; + free(neighb); + } + } + +#ifdef DEBUG + t2 = MPI_Wtime(); + if (rank == 0) printf("\n--set up dmcomm_phi took %.3f ms\n",(t2-t1)*1000); +#endif + +#ifdef DEBUG + t2 = MPI_Wtime(); + if (rank == 0) printf("\n--set up dmcomm_phi took %.3f ms\n",(t2-t1)*1000); +#endif + + /* allocate memory for storing atomic forces*/ + pSPARC->forces = (double *)malloc( 3 * pSPARC->n_atom * sizeof(double) ); + assert(pSPARC->forces != NULL); + + if (pSPARC->dmcomm_phi != MPI_COMM_NULL) { + /* allocate memory for electrostatics calculation */ + DMnx = pSPARC->DMVertices[1] - pSPARC->DMVertices[0] + 1; + DMny = pSPARC->DMVertices[3] - pSPARC->DMVertices[2] + 1; + DMnz = pSPARC->DMVertices[5] - pSPARC->DMVertices[4] + 1; + DMnd = DMnx * DMny * DMnz; + // allocate memory for electron density (sum of atom potential) and charge density + pSPARC->electronDens_at = (double *)malloc( DMnd * sizeof(double) ); + pSPARC->electronDens_core = (double *)calloc( DMnd * (2*pSPARC->Nspin-1), sizeof(double) ); + pSPARC->psdChrgDens = (double *)malloc( DMnd * sizeof(double) ); + pSPARC->psdChrgDens_ref = (double *)malloc( DMnd * sizeof(double) ); + pSPARC->Vc = (double *)malloc( DMnd * sizeof(double) ); + assert(pSPARC->electronDens_core != NULL); + assert(pSPARC->electronDens_at != NULL && pSPARC->psdChrgDens != NULL && + pSPARC->psdChrgDens_ref != NULL && pSPARC->Vc != NULL); + // allocate memory for electron density + pSPARC->electronDens = (double *)malloc( DMnd * (2*pSPARC->Nspin-1) * sizeof(double) ); + assert(pSPARC->electronDens != NULL); + // allocate memory for charge extrapolation arrays + if(pSPARC->MDFlag == 1 || pSPARC->RelaxFlag == 1 || pSPARC->RelaxFlag == 3){ + pSPARC->delectronDens = (double *)malloc( DMnd * sizeof(double) ); + assert(pSPARC->delectronDens != NULL); + pSPARC->delectronDens_0dt = (double *)malloc( DMnd * sizeof(double) ); + assert(pSPARC->delectronDens_0dt != NULL); + pSPARC->delectronDens_1dt = (double *)malloc( DMnd * sizeof(double) ); + assert(pSPARC->delectronDens_1dt != NULL); + pSPARC->delectronDens_2dt = (double *)malloc( DMnd * sizeof(double) ); + assert(pSPARC->delectronDens_2dt != NULL); + pSPARC->atom_pos_nm = (double *)malloc( 3 * pSPARC->n_atom * sizeof(double) ); + assert(pSPARC->atom_pos_nm != NULL); + pSPARC->atom_pos_0dt = (double *)malloc( 3 * pSPARC->n_atom * sizeof(double) ); + assert(pSPARC->atom_pos_0dt != NULL); + pSPARC->atom_pos_1dt = (double *)malloc( 3 * pSPARC->n_atom * sizeof(double) ); + assert(pSPARC->atom_pos_1dt != NULL); + pSPARC->atom_pos_2dt = (double *)malloc( 3 * pSPARC->n_atom * sizeof(double) ); + assert(pSPARC->atom_pos_2dt != NULL); + } + // allocate memory for electrostatic potential + pSPARC->elecstPotential = (double *)malloc( DMnd * sizeof(double) ); + assert(pSPARC->elecstPotential != NULL); + + // allocate memory for XC potential + pSPARC->XCPotential = (double *)malloc( DMnd * pSPARC->Nspin * sizeof(double) ); + assert(pSPARC->XCPotential != NULL); + + // allocate memory for exchange-correlation energy density + pSPARC->e_xc = (double *)malloc( DMnd * sizeof(double) ); + assert(pSPARC->e_xc != NULL); + + // if GGA then allocate for xc energy per particle for each grid point and der. wrt. grho + if(strcmp(pSPARC->XC,"GGA_PBE") == 0 || strcmp(pSPARC->XC,"GGA_RPBE") == 0 || strcmp(pSPARC->XC,"GGA_PBEsol") == 0 + || strcmp(pSPARC->XC,"PBE0") == 0 || strcmp(pSPARC->XC,"HF") == 0){ + pSPARC->Dxcdgrho = (double *)malloc( DMnd * (2*pSPARC->Nspin - 1) * sizeof(double) ); + assert(pSPARC->Dxcdgrho != NULL); + } + + pSPARC->Veff_loc_dmcomm_phi = (double *)malloc(DMnd * pSPARC->Nspin * sizeof(double)); + assert(pSPARC->Veff_loc_dmcomm_phi != NULL); + + // initialize electrostatic potential as random guess vector + if (pSPARC->FixRandSeed == 1) { + SeededRandVec(pSPARC->elecstPotential, pSPARC->DMVertices, gridsizes, -1.0, 1.0, 0); + } else { + srand(rank+1); + double rand_min = -1.0, rand_max = 1.0; + for (i = 0; i < DMnd; i++) { + pSPARC->elecstPotential[i] = rand_min + (rand_max - rand_min) * (double) rand() / RAND_MAX; // or 1.0 + } + } + } + + // parallelization summary + #ifdef DEBUG + if (rank == 0) { + printf("\n"); + printf("-----------------------------------------------\n"); + printf("Parallelization summary\n"); + printf("Total number of processors: %d\n", nproc); + printf("-----------------------------------------------\n"); + printf("== Phi domain ==\n"); + printf("Total number of processors used for Phi domain: %d\n", pSPARC->npNdx_phi * pSPARC->npNdy_phi * pSPARC->npNdz_phi); + printf("Embeded Cartesian topology dims: (%d,%d,%d)\n", pSPARC->npNdx_phi,pSPARC->npNdy_phi, pSPARC->npNdz_phi); + printf("# of FD-grid points per processor: %d = (%d,%d,%d)\n", pSPARC->Nd_d,pSPARC->Nx_d,pSPARC->Ny_d,pSPARC->Nz_d); + printf("-----------------------------------------------\n"); + } + #endif +} + + +/** + * @brief Free all allocated memory for OFDFT + */ +void Free_OFDFT(SPARC_OBJ *pSPARC) { + // Free all variables in dmcomm_phi + if (pSPARC->dmcomm_phi != MPI_COMM_NULL) { + if (pSPARC->cell_typ != 0) { + MPI_Comm_free(&pSPARC->comm_dist_graph_phi); + } + MPI_Comm_free(&pSPARC->dmcomm_phi); + } +} + +/** + * @brief Free all allocated memory within each relax step + */ +void Free_NLCGvar_OFDFT(SPARC_OBJ *pSPARC) { + int i; + + // free atom influence struct components + if (pSPARC->dmcomm_phi != MPI_COMM_NULL) { + for (i = 0; i < pSPARC->Ntypes; i++) { + free(pSPARC->Atom_Influence_local[i].coords); + free(pSPARC->Atom_Influence_local[i].atom_spin); + free(pSPARC->Atom_Influence_local[i].atom_index); + free(pSPARC->Atom_Influence_local[i].xs); + free(pSPARC->Atom_Influence_local[i].xe); + free(pSPARC->Atom_Influence_local[i].ys); + free(pSPARC->Atom_Influence_local[i].ye); + free(pSPARC->Atom_Influence_local[i].zs); + free(pSPARC->Atom_Influence_local[i].ze); + } + free(pSPARC->Atom_Influence_local); + } + return; +} + + +/** + * @brief Compute normalized vector with a direction + * + * nu = c * normalize (u + s * d) + */ +void extend_normalized_vector( + double *u, double *d, double s, double *nu, + int len, double c, MPI_Comm comm) { + + int i; + double u_2norm; + + for (i = 0; i < len; i++) { + nu[i] = u[i] + s * d[i]; + } + Vector2Norm(nu, len, &u_2norm, comm); + for (i = 0; i < len; i++) { + nu[i] *= (c / u_2norm); + nu[i] = fabs(nu[i]); + } +} diff --git a/src/ofdft/ofdft.h b/src/ofdft/ofdft.h new file mode 100644 index 00000000..45972f09 --- /dev/null +++ b/src/ofdft/ofdft.h @@ -0,0 +1,83 @@ +/** + * @file ofdft.h + * @brief This file contains the function declarations for Orbital Free DFT. + * + * @authors Xin Jing + * Phanish Suryanarayana + * + * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech. + */ + +#ifndef OFDFT_H +#define OFDFT_H + +#include "isddft.h" + +/** + * @brief Initialize OFDFT variables + */ +void init_OFDFT(SPARC_OBJ *pSPARC); + +/** + * @brief OFDFT NLCG algorithm to solve for electron density + */ +void OFDFT_NLCG_TETER(SPARC_OBJ *pSPARC); + +/** + * @brief Set up sub-communicators for OFDFT. + * + * Note: Part of the codes are copied and modified from the code in parallelization.c file + */ +void Setup_Comms_OFDFT(SPARC_OBJ *pSPARC); + +/** + * @brief Calculate Hamiltonian times a vector in a matrix-free way. + * + * The Hamiltonian includes the TFW kinetic functional. + * TODO: add WGC kinetic functional. + */ +void HamiltonianVecRoutines_OFDFT( + SPARC_OBJ *pSPARC, int DMnd, int *DMVertices, + double *u, double *Hu, MPI_Comm comm); + +/** + * @brief Brents algorithm to find a minimal point within an interval + * + * argmin_s Energy(u + s * d) + * return the s and s_iter is the number of iterations to get s. + * TODO: make it more general. Input option for interval, input constraint function, etc. + */ +double Brent_Emin(SPARC_OBJ *pSPARC, double tol, double *u, double *d, int *s_iter); + +/** + * @brief Compute the energy with sqrt(rho) = u + s * d + * + * return Energy per atom in Ha/atom + */ +double energy_constraint(SPARC_OBJ *pSPARC, double *u, double *d, double s, int DMnd, MPI_Comm comm); + +/** + * @brief Compute the energy with sqrt(rho) = u + */ +void ofdftTotalEnergy(SPARC_OBJ *pSPARC, double *u); + +/** + * @brief Free all allocated memory for OFDFT + */ +void Free_OFDFT(SPARC_OBJ *pSPARC); + +/** + * @brief Free all allocated memory within each relax step + */ +void Free_NLCGvar_OFDFT(SPARC_OBJ *pSPARC); + +/** + * @brief Compute normalized vector with a direction + * + * nu = c * normalize (u + s * d) + */ +void extend_normalized_vector( + double *u, double *d, double s, double *nu, + int len, double c, MPI_Comm comm); + +#endif // OFDFT_H diff --git a/src/orbitalElecDensInit.c b/src/orbitalElecDensInit.c index 7f2396e3..73dccf80 100644 --- a/src/orbitalElecDensInit.c +++ b/src/orbitalElecDensInit.c @@ -117,7 +117,7 @@ void Init_electronDensity(SPARC_OBJ *pSPARC) { // for 1st Relax step/ MDstep, set initial electron density if( (pSPARC->elecgs_Count - pSPARC->StressCount) == 0){ // read initial density from file - if (pSPARC->BandStructFlag == 1) { + if (pSPARC->BandStructFlag == 1 || pSPARC->readInitDens) { char inputDensFnames[3][L_STRING+L_PSD]; // set up input density filename if (rank == 0) { @@ -142,6 +142,8 @@ void Init_electronDensity(SPARC_OBJ *pSPARC) { // copy initial electron density memcpy(pSPARC->electronDens, pSPARC->electronDens_at, DMnd * sizeof(double)); + if (pSPARC->usefock) + memcpy(pSPARC->electronDens_pbe, pSPARC->electronDens_at, DMnd * sizeof(double)); // get intial magnetization if (pSPARC->spin_typ == 1) { memcpy(pSPARC->mag, pSPARC->mag_at, DMnd * sizeof(double)); @@ -216,7 +218,7 @@ void elecDensExtrapolation(SPARC_OBJ *pSPARC) { for (nd = 0; nd < pSPARC->Nd_d; nd++){ pSPARC->delectronDens_2dt[nd] = pSPARC->delectronDens_1dt[nd]; pSPARC->delectronDens_1dt[nd] = pSPARC->delectronDens_0dt[nd]; - double *electronDens = pSPARC->electronDens; + double *electronDens = pSPARC->usefock%2 ? pSPARC->electronDens_pbe : pSPARC->electronDens; pSPARC->delectronDens_0dt[nd] = electronDens[nd] - pSPARC->electronDens_at[nd]; } if(pSPARC->MDFlag == 1){ diff --git a/src/parallelization.c b/src/parallelization.c index d9334e45..e982662b 100644 --- a/src/parallelization.c +++ b/src/parallelization.c @@ -42,6 +42,7 @@ #include "tools.h" #include "isddft.h" #include "initialization.h" +#include "electrostatics.h" #define max(a,b) ((a)>(b)?(a):(b)) #define min(a,b) ((a)<(b)?(a):(b)) @@ -1039,6 +1040,8 @@ void Setup_Comms(SPARC_OBJ *pSPARC) { // allocate memory for electron density pSPARC->electronDens = (double *)malloc( DMnd * pSPARC->Nspdentd * sizeof(double) ); assert(pSPARC->electronDens != NULL); + if (pSPARC->usefock > 0) + pSPARC->electronDens_pbe = (double *)malloc( DMnd * pSPARC->Nspdentd * sizeof(double) ); // allocate memory for magnetization if (pSPARC->spin_typ > 0) { pSPARC->mag = (double *)malloc( DMnd * pSPARC->Nmag * sizeof(double) ); @@ -1129,6 +1132,12 @@ void Setup_Comms(SPARC_OBJ *pSPARC) { assert(pSPARC->Veff_dia_loc_dmcomm_phi != NULL); } } + + if (pSPARC->BC == 1) { + pSPARC->MpExp = (MPEXP_OBJ *) malloc(sizeof(MPEXP_OBJ)); + init_multipole_expansion(pSPARC, pSPARC->MpExp, + pSPARC->Nx, pSPARC->Ny, pSPARC->Nz, pSPARC->Nx_d, pSPARC->Ny_d, pSPARC->Nz_d, pSPARC->DMVertices, pSPARC->dmcomm_phi); + } } // Set up D2D target objects between phi comm and psi comm @@ -1214,7 +1223,7 @@ void Setup_Comms(SPARC_OBJ *pSPARC) { * @brief Creates a balanced division of processors/subset of processors in a * Cartesian grid according to application size. */ -void SPARC_Dims_create(int nproc, int ndims, int *gridsizes, int minsize, int *dims, int *ierr) { +void SPARC_Dims_create(const int nproc, const int ndims, const int *gridsizes, int minsize, int *dims, int *ierr) { #define NPSTRIDE 5 #define NPSTRIDE3D 2 *ierr = 0; @@ -2638,3 +2647,401 @@ void DP2BP( } #endif // "ifdef USE_DP_SUBEIG" + + +void Set_D2Dext_Target(D2Dext_OBJ *d2dext_sender, D2Dext_OBJ *d2dext_recvr, + int DMnx, int DMny, int DMnz, int xext, int yext, int zext, + int gridsizes[3], int dims[3], MPI_Comm cart, MPI_Comm *comm_d2dext) +{ + if (cart == MPI_COMM_NULL) { + *comm_d2dext = MPI_COMM_NULL; + return; + } + int rank, cart_coords[3]; + MPI_Comm_rank(cart, &rank); + MPI_Cart_coords(cart, rank, 3, cart_coords); + + // Estimation of maximum layers communication for SQ comm + int max_layer = 1; + max_layer *= (2 * (xext / (gridsizes[0] / dims[0]) + 1) + 1); + max_layer *= (2 * (yext / (gridsizes[1] / dims[1]) + 1) + 1); + max_layer *= (2 * (zext / (gridsizes[2] / dims[2]) + 1) + 1); + + int *sneighs = (int*) calloc(max_layer, sizeof(int)); + int *rneighs = (int*) calloc(max_layer, sizeof(int)); + int *scounts = (int*) calloc(max_layer, sizeof(int)); + int *rcounts = (int*) calloc(max_layer, sizeof(int)); + + // count sending + int count = 0; + for (int i = 0; i < 3; i++) { // loop over x, y, z axis + int sign = -1; // sign indicates direction. e.g. left is -1. right is +1 + for (int j = 0; j < 2; j++) { // loop over 2 directions + int neigh_coords[3] = {cart_coords[0], cart_coords[1], cart_coords[2]}; + d2dext_sender->layers[i*2+j] = 0; + + int ext = (i == 0 ? xext : (i == 1 ? yext : zext)); + int N_dir = (i == 0 ? DMnx : (i == 1 ? DMny : DMnz)); + + while (ext > 0) { + neigh_coords[i] = (neigh_coords[i] + sign + dims[i]) % dims[i]; // shift coordinates + int neigh_size = block_decompose(gridsizes[i], dims[i], neigh_coords[i]); + d2dext_sender->layers[i*2+j]++; // count the layer + scounts[count] = min(ext, N_dir); // sending counts + ext -= neigh_size; // remaining counts + count++; + } + sign *= (-1); + } + } + + // from left to right, bottom to top, different order from above + count = 0; + for (int k = -d2dext_sender->layers[4]; k <= d2dext_sender->layers[5]; k++) { + for (int j = -d2dext_sender->layers[2]; j <= d2dext_sender->layers[3]; j++) { + for (int i = -d2dext_sender->layers[0]; i <= d2dext_sender->layers[1]; i++) { + int neigh_coords[3] = {cart_coords[0], cart_coords[1], cart_coords[2]}; + if(i || j || k) { + neigh_coords[0] = (neigh_coords[0] + i + dims[0]) % dims[0]; // shift coordinates + neigh_coords[1] = (neigh_coords[1] + j + dims[1]) % dims[1]; // shift coordinates + neigh_coords[2] = (neigh_coords[2] + k + dims[2]) % dims[2]; // shift coordinates + MPI_Cart_rank(cart, neigh_coords, sneighs + count); // find neighbor's rank + count ++; + } + } + } + } + + int destinations = (d2dext_sender->layers[0] + d2dext_sender->layers[1] + 1) + * (d2dext_sender->layers[2] + d2dext_sender->layers[3] + 1) + * (d2dext_sender->layers[4] + d2dext_sender->layers[5] + 1) - 1; + + // Then receiving elements from others. + count = 0; + for (int i = 0; i < 3; i++) { + int sign = -1; + + for (int j = 0; j < 2; j++) { + int neigh_coords[3] = {cart_coords[0], cart_coords[1], cart_coords[2]}; + d2dext_recvr->layers[i*2+j] = 0; + + int ext = (i == 0 ? xext : (i == 1 ? yext : zext)); + while (ext > 0) { + neigh_coords[i] = (neigh_coords[i] + sign + dims[i]) % dims[i]; + int neigh_size = block_decompose(gridsizes[i], dims[i], neigh_coords[i]); + d2dext_recvr->layers[i*2+j]++; // count the layer + rcounts[count] = min(ext, neigh_size); // sending counts + ext -= rcounts[count]; // remaining counts + count++; + } + sign *= (-1); + } + } + + count = 0; + for (int k = d2dext_recvr->layers[5]; k >= -d2dext_recvr->layers[4]; k--) { + for (int j = d2dext_recvr->layers[3]; j >= -d2dext_recvr->layers[2]; j--) { + for (int i = d2dext_recvr->layers[1]; i >= -d2dext_recvr->layers[0]; i--) { + int neigh_coords[3] = {cart_coords[0], cart_coords[1], cart_coords[2]}; + if(i || j || k) { + neigh_coords[0] = (neigh_coords[0] + i + dims[0]) % dims[0]; // shift coordinates + neigh_coords[1] = (neigh_coords[1] + j + dims[1]) % dims[1]; // shift coordinates + neigh_coords[2] = (neigh_coords[2] + k + dims[2]) % dims[2]; // shift coordinates + MPI_Cart_rank(cart, neigh_coords, rneighs + count); // find neighbor's rank + count ++; + } + } + } + } + + int sources = (d2dext_recvr->layers[0] + d2dext_recvr->layers[1] + 1) + * (d2dext_recvr->layers[2] + d2dext_recvr->layers[3] + 1) + * (d2dext_recvr->layers[4] + d2dext_recvr->layers[5] + 1) - 1; + + MPI_Dist_graph_create_adjacent(cart, sources, rneighs, (int *)MPI_UNWEIGHTED, + destinations, sneighs, (int *)MPI_UNWEIGHTED, MPI_INFO_NULL, 0, comm_d2dext); + + d2dext_sender->counts = (int *) calloc(destinations, sizeof(int)); + d2dext_sender->displs = (int *) calloc(destinations, sizeof(int)); + assert(d2dext_sender->counts != NULL && d2dext_sender->displs != NULL); + d2dext_recvr->counts = (int *) calloc(sources, sizeof(int)); + d2dext_recvr->displs = (int *) calloc(sources, sizeof(int)); + assert(d2dext_recvr->counts != NULL && d2dext_recvr->displs != NULL); + + d2dext_sender->x_counts = (int *) calloc(d2dext_sender->layers[0] + d2dext_sender->layers[1] + 1, sizeof(int)); + d2dext_sender->y_counts = (int *) calloc(d2dext_sender->layers[2] + d2dext_sender->layers[3] + 1, sizeof(int)); + d2dext_sender->z_counts = (int *) calloc(d2dext_sender->layers[4] + d2dext_sender->layers[5] + 1, sizeof(int)); + assert(d2dext_sender->x_counts != NULL && d2dext_sender->y_counts != NULL && d2dext_sender->z_counts != NULL); + + d2dext_recvr->x_counts = (int *) calloc(d2dext_recvr->layers[0] + d2dext_recvr->layers[1] + 1, sizeof(int)); + d2dext_recvr->y_counts = (int *) calloc(d2dext_recvr->layers[2] + d2dext_recvr->layers[3] + 1, sizeof(int)); + d2dext_recvr->z_counts = (int *) calloc(d2dext_recvr->layers[4] + d2dext_recvr->layers[5] + 1, sizeof(int)); + assert(d2dext_recvr->x_counts != NULL && d2dext_recvr->y_counts != NULL && d2dext_recvr->z_counts != NULL); + + // change the order of sending and receiving information into left to right + reorder_counts(scounts, d2dext_sender->layers, DMnx, DMny, DMnz, d2dext_sender->x_counts, d2dext_sender->y_counts, d2dext_sender->z_counts); + reorder_counts(rcounts, d2dext_recvr->layers, DMnx, DMny, DMnz, d2dext_recvr->x_counts, d2dext_recvr->y_counts, d2dext_recvr->z_counts); + + free(sneighs); + free(rneighs); + free(scounts); + free(rcounts); + + d2dext_sender->n = 0; + d2dext_recvr->n = 0; + + count = 0; + for (int k = 0; k < d2dext_sender->layers[4] + d2dext_sender->layers[5] + 1; k++) { + for (int j = 0; j < d2dext_sender->layers[2] + d2dext_sender->layers[3] + 1; j++) { + for (int i = 0; i < d2dext_sender->layers[0] + d2dext_sender->layers[1] + 1; i++) { + // skip center (self) + if (i != d2dext_sender->layers[0] || j != d2dext_sender->layers[2] || k != d2dext_sender->layers[4]) { + d2dext_sender->counts[count] = d2dext_sender->x_counts[i] * d2dext_sender->y_counts[j] * d2dext_sender->z_counts[k]; + + if (count > 0) + d2dext_sender->displs[count] = d2dext_sender->displs[count - 1] + d2dext_sender->counts[count - 1]; + + d2dext_sender->n += d2dext_sender->counts[count]; + count ++; + } + } + } + } + + count = 0; + for (int k = d2dext_recvr->layers[4] + d2dext_recvr->layers[5]; k >= 0; k--) { + for (int j = d2dext_recvr->layers[2] + d2dext_recvr->layers[3]; j >= 0; j--) { + for (int i = d2dext_recvr->layers[0] + d2dext_recvr->layers[1]; i >= 0; i--) { + // skip center (self) + if (i != d2dext_recvr->layers[0] || j != d2dext_recvr->layers[2] || k != d2dext_recvr->layers[4]) { + d2dext_recvr->counts[count] = d2dext_recvr->x_counts[i] * d2dext_recvr->y_counts[j] * d2dext_recvr->z_counts[k]; + + if (count > 0) + d2dext_recvr->displs[count] = d2dext_recvr->displs[count - 1] + d2dext_recvr->counts[count - 1]; + + d2dext_recvr->n += d2dext_recvr->counts[count]; + count ++; + } + } + } + } +} + + +void reorder_counts(const int *counts, const int *layers, const int DMnx, const int DMny, const int DMnz, + int *x_counts, int *y_counts, int *z_counts) +{ + const int *counts_ = counts; + // x -1 dir + for (int i = 0; i < layers[0]; i++) { + x_counts[i] = counts_[layers[0] - 1 - i]; + } + x_counts[layers[0]] = DMnx; // center + // x +1 dir + for (int i = 0; i < layers[1]; i++) { + x_counts[layers[0] + 1 + i] = counts_[layers[0] + i]; + } + + counts_ += layers[0] + layers[1]; + // y -1 dir + for (int i = 0; i < layers[2]; i++) { + y_counts[i] = counts_[layers[2] - 1 - i]; + } + y_counts[layers[2]] = DMny; // center + // y +1 dir + for (int i = 0; i < layers[3]; i++) { + y_counts[layers[2] + 1 + i] = counts_[layers[2] + i]; + } + + counts_ += layers[2] + layers[3]; + // z -1 dir + for (int i = 0; i < layers[4]; i++) { + z_counts[i] = counts_[layers[4] - 1 - i]; + } + z_counts[layers[4]] = DMnz; // center + // z +1 dir + for (int i = 0; i < layers[5]; i++) { + z_counts[layers[4] + 1 + i] = counts_[layers[4] + i]; + } +} + + +void free_D2Dext_Target(D2Dext_OBJ *d2dext, MPI_Comm comm_d2dext) +{ + if (comm_d2dext == MPI_COMM_NULL) return; + free(d2dext->counts); + free(d2dext->displs); + free(d2dext->x_counts); + free(d2dext->y_counts); + free(d2dext->z_counts); +} + +void D2Dext(D2Dext_OBJ *d2dext_sender, D2Dext_OBJ *d2dext_recvr, int DMnx, int DMny, int DMnz, + int xext, int yext, int zext, void *sdata, void *rdata, MPI_Comm comm_d2dext, int unit_size) +{ +#define sdata_(i,j,k) sdata_[(i)+(j)*DMnx+(k)*DMnx*DMny] +#define rdata_(i,j,k) rdata_[(i)+(j)*DMnx_ext+(k)*DMnx_ext*DMny_ext] + + if (comm_d2dext == MPI_COMM_NULL) return; + void *x_in = calloc(d2dext_recvr->n, unit_size); + void *x_out = calloc(d2dext_sender->n, unit_size); + assert(x_in != NULL && x_out != NULL); + + // assemble x_out + int count = 0; + for (int k = 0; k < d2dext_sender->layers[4] + d2dext_sender->layers[5] + 1; k++) { + for (int j = 0; j < d2dext_sender->layers[2] + d2dext_sender->layers[3] + 1; j++) { + for (int i = 0; i < d2dext_sender->layers[0] + d2dext_sender->layers[1] + 1; i++) { + + if (i != d2dext_recvr->layers[0] || j != d2dext_recvr->layers[2] || k != d2dext_recvr->layers[4]) { + int start[3] = {0, 0 , 0}; // range of elements to be sent out + int end[3] = {DMnx,DMny, DMnz}; + + if (i < d2dext_sender->layers[0]) + end[0] = d2dext_sender->x_counts[i]; + else + start[0] = DMnx - d2dext_sender->x_counts[i]; + + if (j < d2dext_sender->layers[2]) + end[1] = d2dext_sender->y_counts[j]; + else + start[1] = DMny - d2dext_sender->y_counts[j]; + + if (k < d2dext_sender->layers[4]) + end[2] = d2dext_sender->z_counts[k]; + else + start[2] = DMnz - d2dext_sender->z_counts[k]; + + for (int kk = start[2]; kk < end[2]; kk++) { + for (int jj = start[1]; jj < end[1]; jj++) { + for (int ii = start[0]; ii < end[0]; ii++) { + if (unit_size == 8) { + double *sdata_ = (double *) sdata; + *((double *)x_out+count++) = sdata_(ii, jj, kk); + } else { + double _Complex *sdata_ = (double _Complex *) sdata; + *((double _Complex *)x_out+count++) = sdata_(ii, jj, kk); + } + } + } + } + } + } + } + } + + // communicate and assemble x_in + int DMnx_ext = DMnx + 2*xext; + int DMny_ext = DMny + 2*yext; + + MPI_Request request; + if (unit_size == 8) { + MPI_Ineighbor_alltoallv(x_out, d2dext_sender->counts, d2dext_sender->displs, MPI_DOUBLE, + x_in, d2dext_recvr->counts, d2dext_recvr->displs, MPI_DOUBLE, comm_d2dext, &request); + // copy local part + restrict_to_subgrid(sdata, rdata, + DMnx_ext, DMnx, DMnx_ext*DMny_ext, DMnx*DMny, + xext, xext+DMnx-1, yext, yext+DMny-1, zext, zext+DMnz-1, + 0, 0, 0, sizeof(double)); + } else { + MPI_Ineighbor_alltoallv(x_out, d2dext_sender->counts, d2dext_sender->displs, MPI_DOUBLE_COMPLEX, + x_in, d2dext_recvr->counts, d2dext_recvr->displs, MPI_DOUBLE_COMPLEX, comm_d2dext, &request); + // copy local part + restrict_to_subgrid(sdata, rdata, + DMnx_ext, DMnx, DMnx_ext*DMny_ext, DMnx*DMny, + xext, xext+DMnx-1, yext, yext+DMny-1, zext, zext+DMnz-1, + 0, 0, 0, sizeof(double _Complex)); + } + + MPI_Wait(&request, MPI_STATUS_IGNORE); + + int start[3] = {0,0,0}, end[3]; + + count = 0; + end[2] = 2 * zext + DMnz; + for (int k = d2dext_recvr->layers[4] + d2dext_recvr->layers[5]; k >= 0; k--) { + end[1] = 2 * yext + DMny; + for (int j = d2dext_recvr->layers[2] + d2dext_recvr->layers[3]; j >= 0; j--) { + end[0] = 2 * xext + DMnx; + for (int i = d2dext_recvr->layers[0] + d2dext_recvr->layers[1]; i >= 0; i--) { + + start[0] = end[0] - d2dext_recvr->x_counts[i]; + start[1] = end[1] - d2dext_recvr->y_counts[j]; + start[2] = end[2] - d2dext_recvr->z_counts[k]; + + if (i != d2dext_recvr->layers[0] || j != d2dext_recvr->layers[2] || k != d2dext_recvr->layers[4]) { + for (int kk = start[2]; kk < end[2]; kk++) { + for (int jj = start[1]; jj < end[1]; jj++) { + for (int ii = start[0]; ii < end[0]; ii++) { + // Veff_PR(ii,jj,kk) = x_in[count++]; + if (unit_size == 8) { + double *rdata_ = (double *) rdata; + rdata_(ii,jj,kk) = *((double *)x_in+count++); + } else { + double _Complex *rdata_ = (double _Complex *) rdata; + rdata_(ii,jj,kk) = *((double _Complex *)x_in+count++); + } + } + } + } + } + end[0] = start[0]; + } + end[1] = start[1]; + } + end[2] = start[2]; + } + + free(x_in); + free(x_out); +#undef sdata_ +#undef rdata_ +} + + +int MPI_Allreduce_overload(const void *sendbuf, void *recvbuf, int count, + MPI_Datatype datatype, MPI_Op op, MPI_Comm comm) +{ + size_t unit_size; + if (datatype == MPI_DOUBLE) { + unit_size = sizeof(double); + } else if (datatype == MPI_DOUBLE_COMPLEX) { + unit_size = sizeof(double _Complex); + } else if (datatype == MPI_INT) { + unit_size = sizeof(int); + } else { + unit_size = 1; + printf("Please provide the type you need\n"); + exit(EXIT_FAILURE); + } + + size_t size = count * unit_size; + size_t base = 100000000; // 100MB + int reps = max((size-1) / base + 1, 1); + if (reps == 1) { + return MPI_Allreduce(sendbuf, recvbuf, count, datatype, op, comm); + } + size_t *counts = (size_t *) malloc(sizeof(size_t) * reps); + size_t *displs = (size_t *) malloc(sizeof(size_t) * reps); + int batch = count / reps; + + displs[0] = 0; + for (int i = 0; i < reps; i++) { + counts[i] = batch + (i < (count % batch) ? 1 : 0); + if (i != reps -1) displs[i+1] = displs[i] + counts[i]; + } + + for (int rep = 0; rep < reps; rep++) { + const void *sendbuf_ = (MPI_IN_PLACE == sendbuf) ? MPI_IN_PLACE : (sendbuf + displs[rep] * unit_size); + void *recvbuf_ = recvbuf + displs[rep] * unit_size; + int res = MPI_Allreduce(sendbuf_, recvbuf_, counts[rep], datatype, op, comm); + if (res != MPI_SUCCESS) { + free(counts); + free(displs); + return res; + } + } + free(counts); + free(displs); + return MPI_SUCCESS; +} \ No newline at end of file diff --git a/src/pressure.c b/src/pressure.c index b72d9761..cce71db7 100644 --- a/src/pressure.c +++ b/src/pressure.c @@ -770,11 +770,11 @@ void Calculate_local_pressure(SPARC_OBJ *pSPARC) { * @brief Calculate nonlocal pressure components. */ void Calculate_nonlocal_pressure(SPARC_OBJ *pSPARC) { - if (pSPARC->SQFlag == 1) { + if (pSPARC->sqAmbientFlag == 1 || pSPARC->sqHighTFlag == 1) { Calculate_nonlocal_pressure_SQ(pSPARC); } else if (pSPARC->isGammaPoint) { #ifdef SPARCX_ACCEL - if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->spin_typ <= 1 && pSPARC->Nd_d_dmcomm == pSPARC->Nd) + if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->spin_typ <= 1 && pSPARC->SQ3Flag == 0 && (pSPARC->Nd_d_dmcomm == pSPARC->Nd || pSPARC->useACCELGT)) { ACCEL_Calculate_nonlocal_pressure_linear(pSPARC); } else @@ -784,7 +784,7 @@ void Calculate_nonlocal_pressure(SPARC_OBJ *pSPARC) { } } else { #ifdef SPARCX_ACCEL - if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->spin_typ <= 1 && pSPARC->Nd_d_dmcomm == pSPARC->Nd) + if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->spin_typ <= 1 && pSPARC->SQ3Flag == 0 && (pSPARC->Nd_d_dmcomm == pSPARC->Nd || pSPARC->useACCELGT)) { ACCEL_Calculate_nonlocal_pressure_kpt(pSPARC); } else diff --git a/src/printing.c b/src/printing.c index 4882d78e..43b3a737 100644 --- a/src/printing.c +++ b/src/printing.c @@ -524,7 +524,7 @@ void print_orbitals(SPARC_OBJ *pSPARC) { int spin_start = max(pSPARC->PrintPsiFlag[1],0); int spin_end = min(pSPARC->PrintPsiFlag[2], pSPARC->Nspin-1); int kpt_start = max(pSPARC->PrintPsiFlag[3],0); - int kpt_end = min(pSPARC->PrintPsiFlag[4], pSPARC->Nkpts-1); + int kpt_end = min(pSPARC->PrintPsiFlag[4], pSPARC->Nkpts_sym-1); int band_start = max(pSPARC->PrintPsiFlag[5],0); int band_end = min(pSPARC->PrintPsiFlag[6], pSPARC->Nstates-1); diff --git a/src/readfiles.c b/src/readfiles.c index 8666f5eb..946db6c3 100644 --- a/src/readfiles.c +++ b/src/readfiles.c @@ -466,6 +466,9 @@ void read_input(SPARC_INPUT_OBJ *pSPARC_Input, SPARC_OBJ *pSPARC) { } */else if (strcmpi(str,"REFERENCE_CUTOFF:") == 0) { fscanf(input_fp,"%lf",&pSPARC_Input->REFERENCE_CUTOFF); fscanf(input_fp, "%*[^\n]\n"); + } else if (strcmpi(str,"REFERENCE_CUTOFF_FAC:") == 0) { + fscanf(input_fp,"%d",&pSPARC_Input->REFERENCE_CUTOFF_FAC); + fscanf(input_fp, "%*[^\n]\n"); } else if (strcmpi(str,"MIXING_VARIABLE:") == 0) { fscanf(input_fp,"%s",temp); // read mixing variable if (strcmpi(temp,"density") == 0) { @@ -795,6 +798,9 @@ void read_input(SPARC_INPUT_OBJ *pSPARC_Input, SPARC_OBJ *pSPARC) { } else if (strcmpi(str,"NPT_NP_BMASS:") == 0) { fscanf(input_fp,"%lf",&pSPARC_Input->NPT_NP_bmass); fscanf(input_fp, "%*[^\n]\n"); + } else if (strcmpi(str,"STANDARD_EIGEN:") == 0) { + fscanf(input_fp,"%d",&pSPARC_Input->StandardEigenFlag); + fscanf(input_fp, "%*[^\n]\n"); } else if(strcmpi(str,"VERBOSITY:") == 0) { fscanf(input_fp,"%d",&pSPARC_Input->Verbosity); fscanf(input_fp, "%*[^\n]\n"); @@ -826,26 +832,14 @@ void read_input(SPARC_INPUT_OBJ *pSPARC_Input, SPARC_OBJ *pSPARC) { } else if (strcmpi(str,"MAXIT_FOCK:") == 0) { fscanf(input_fp,"%d",&pSPARC_Input->MAXIT_FOCK); fscanf(input_fp, "%*[^\n]\n"); - } else if (strcmpi(str,"EXX_METHOD:") == 0) { - fscanf(input_fp,"%s",temp); - if (strcmpi(temp,"FOURIER_SPACE") == 0 || strcmpi(temp,"fourier_space") == 0) { - pSPARC_Input->EXXMeth_Flag = 0; - } else if (strcmpi(temp,"REAL_SPACE") == 0 || strcmpi(temp,"real_space") == 0) { - pSPARC_Input->EXXMeth_Flag = 1; - } else { - printf("\nCannot recognize the method to solve Poisson's equation in Exact Exchange: \"%s\"\n",temp); - printf("Please use FOURIER_SPACE or REAL_SPACE.\n"); - exit(EXIT_FAILURE); - } - fscanf(input_fp, "%*[^\n]\n"); - } else if (strcmpi(str,"ACE_FLAG:") == 0) { - fscanf(input_fp,"%d",&pSPARC_Input->ACEFlag); + } else if (strcmpi(str,"EXX_ACC:") == 0) { + fscanf(input_fp,"%d",&pSPARC_Input->ExxAcc); fscanf(input_fp, "%*[^\n]\n"); } else if (strcmpi(str,"EXX_MEM:") == 0) { - fscanf(input_fp,"%d",&pSPARC_Input->EXXMem_batch); + fscanf(input_fp,"%d",&pSPARC_Input->ExxMemBatch); fscanf(input_fp, "%*[^\n]\n"); } else if (strcmpi(str,"EXX_ACE_VALENCE_STATES:") == 0) { - fscanf(input_fp,"%d",&pSPARC_Input->EXXACEVal_state); + fscanf(input_fp,"%d",&pSPARC_Input->EeeAceValState); fscanf(input_fp, "%*[^\n]\n"); } else if (strcmpi(str,"EXX_DOWNSAMPLING:") == 0) { fscanf(input_fp,"%d %d %d",&pSPARC_Input->EXXDownsampling[0], @@ -854,17 +848,29 @@ void read_input(SPARC_INPUT_OBJ *pSPARC_Input, SPARC_OBJ *pSPARC) { } else if (strcmpi(str,"EXX_DIVERGENCE:") == 0) { fscanf(input_fp,"%s",temp); if (strcmpi(temp,"SPHERICAL") == 0 || strcmpi(temp,"spherical") == 0) { - pSPARC_Input->EXXDiv_Flag = 0; + pSPARC_Input->ExxDivFlag = 0; } else if (strcmpi(temp,"AUXILIARY") == 0 || strcmpi(temp,"auxiliary") == 0) { - pSPARC_Input->EXXDiv_Flag = 1; + pSPARC_Input->ExxDivFlag = 1; } else if (strcmpi(temp,"ERFC") == 0 || strcmpi(temp,"erfc") == 0) { - pSPARC_Input->EXXDiv_Flag = 2; + pSPARC_Input->ExxDivFlag = 2; } else { printf("\nCannot recognize the method for singularity in Exact Exchange: \"%s\"\n",temp); printf("Please use SPHERICAL or AUXILIARY.\n"); exit(EXIT_FAILURE); } fscanf(input_fp, "%*[^\n]\n"); + } else if (strcmpi(str,"EXX_METHOD:") == 0) { + fscanf(input_fp,"%s",temp); + if (strcmpi(temp,"FFT") == 0 || strcmpi(temp,"fft") == 0) { + pSPARC_Input->ExxMethod = 0; + } else if (strcmpi(temp,"KRON") == 0 || strcmpi(temp,"kron") == 0) { + pSPARC_Input->ExxMethod = 1; + } else { + printf("\nCannot recognize the method for solving Poisson equation in Exact Exchange: \"%s\"\n",temp); + printf("Please use FFT or KRON.\n"); + exit(EXIT_FAILURE); + } + fscanf(input_fp, "%*[^\n]\n"); } else if (strcmpi(str,"EXX_RANGE_FOCK:") == 0) { fscanf(input_fp,"%lf",&pSPARC_Input->hyb_range_fock); fscanf(input_fp, "%*[^\n]\n"); @@ -878,20 +884,8 @@ void read_input(SPARC_INPUT_OBJ *pSPARC_Input, SPARC_OBJ *pSPARC) { fscanf(input_fp,"%d",&pSPARC_Input->MINIT_FOCK); fscanf(input_fp, "%*[^\n]\n"); /* SQ input options */ - } else if (strcmpi(str,"SQ_FLAG:") == 0) { - fscanf(input_fp,"%d",&pSPARC_Input->SQFlag); - fscanf(input_fp, "%*[^\n]\n"); - } else if (strcmpi(str,"SQ_GAUSS_MEM:") == 0) { - fscanf(input_fp,"%s",temp); - if (strcmpi(temp,"LOW") == 0 || strcmpi(temp,"low") == 0) { - pSPARC_Input->SQ_gauss_mem = 0; - } else if (strcmpi(temp,"HIGH") == 0 || strcmpi(temp,"high") == 0) { - pSPARC_Input->SQ_gauss_mem = 1; - } else { - printf("Cannot recognize the memory option for Gauss Quadrature in density matrix using SQ method: \"%s\"\n", temp); - printf("Please use HIGH (high) for high memory option or LOW (low) for low memory option\n"); - exit(EXIT_FAILURE); - } + } else if (strcmpi(str,"SQ_AMBIENT_FLAG:") == 0) { + fscanf(input_fp,"%d",&pSPARC_Input->sqAmbientFlag); fscanf(input_fp, "%*[^\n]\n"); } else if (strcmpi(str,"SQ_NPL_G:") == 0) { fscanf(input_fp,"%d",&pSPARC_Input->SQ_npl_g); @@ -907,6 +901,33 @@ void read_input(SPARC_INPUT_OBJ *pSPARC_Input, SPARC_OBJ *pSPARC) { fscanf(input_fp,"%d", &pSPARC_Input->npNdy_SQ); fscanf(input_fp,"%d", &pSPARC_Input->npNdz_SQ); fscanf(input_fp, "%*[^\n]\n"); + } else if (strcmpi(str,"SQ_HIGHT_FLAG:") == 0) { + fscanf(input_fp,"%d",&pSPARC_Input->sqHighTFlag); + fscanf(input_fp, "%*[^\n]\n"); + // } else if (strcmpi(str,"SQ_HIGHT_GAUSS_MEM:") == 0) { + // fscanf(input_fp,"%s",temp); + // if (strcmpi(temp,"LOW") == 0 || strcmpi(temp,"low") == 0) { + // pSPARC_Input->SQ_highT_gauss_mem = 0; + // } else if (strcmpi(temp,"HIGH") == 0 || strcmpi(temp,"high") == 0) { + // pSPARC_Input->SQ_highT_gauss_mem = 1; + // } else { + // printf("Cannot recognize the memory option for Gauss Quadrature in density matrix using SQ method: \"%s\"\n", temp); + // printf("Please use HIGH (high) for high memory option or LOW (low) for low memory option\n"); + // exit(EXIT_FAILURE); + // } + // fscanf(input_fp, "%*[^\n]\n"); + } else if (strcmpi(str,"SQ_HIGHT_GAUSS_HYBRID_MEM:") == 0) { + fscanf(input_fp,"%s",temp); + if (strcmpi(temp,"LOW") == 0 || strcmpi(temp,"low") == 0) { + pSPARC_Input->SQ_highT_hybrid_gauss_mem = 0; + } else if (strcmpi(temp,"HIGH") == 0 || strcmpi(temp,"high") == 0) { + pSPARC_Input->SQ_highT_hybrid_gauss_mem = 1; + } else { + printf("Cannot recognize the memory option for Hybrid Gauss Quadrature in density matrix using SQ method: \"%s\"\n", temp); + printf("Please use HIGH (high) for high memory option or LOW (low) for low memory option\n"); + exit(EXIT_FAILURE); + } + fscanf(input_fp, "%*[^\n]\n"); } else if (strcmpi(str,"BAND_STRUCTURE:") == 0) { fscanf(input_fp, "%d", &pSPARC_Input->BandStructFlag); fscanf(input_fp, "%*[^\n]\n"); @@ -978,6 +999,22 @@ void read_input(SPARC_INPUT_OBJ *pSPARC_Input, SPARC_OBJ *pSPARC) { printf("Dens_up file name: %s\n", pSPARC_Input->InDensUCubFilename); printf("Dens_dw file name: %s\n", pSPARC_Input->InDensDCubFilename); #endif + } else if (strcmpi(str,"READ_INIT_DENS:") == 0) { + fscanf(input_fp, "%d", &pSPARC_Input->readInitDens); + fscanf(input_fp, "%*[^\n]\n"); + /* OFDFT input options */ + } else if (strcmpi(str,"OFDFT_FLAG:") == 0) { + fscanf(input_fp,"%d",&pSPARC_Input->OFDFTFlag); + fscanf(input_fp, "%*[^\n]\n"); + } else if (strcmpi(str,"TOL_OFDFT:") == 0) { + fscanf(input_fp,"%lf",&pSPARC_Input->OFDFT_tol); + fscanf(input_fp, "%*[^\n]\n"); + } else if (strcmpi(str,"OFDFT_LAMBDA:") == 0) { + fscanf(input_fp,"%lf",&pSPARC_Input->OFDFT_lambda); + fscanf(input_fp, "%*[^\n]\n"); + } else if(strcmpi(str,"PRINT_ENERGY_DENSITY:") == 0) { + fscanf(input_fp,"%d",&pSPARC_Input->PrintEnergyDensFlag); + fscanf(input_fp, "%*[^\n]\n"); } else { printf("\nCannot recognize input variable identifier: \"%s\"\n",str); exit(EXIT_FAILURE); @@ -1337,6 +1374,42 @@ int check_lattice( return 0; } +int check_lattice_cell( + const double latvecs_scaled[9], const double latvec[9], + const double scalex, const double scaley, const double scalez, + double tol) +{ + // check lattice vectors + double diffx = (latvecs_scaled[0] - scalex * latvec[0]) + * (latvecs_scaled[0] - scalex * latvec[0]) + + (latvecs_scaled[1] - scalex * latvec[1]) + * (latvecs_scaled[1] - scalex * latvec[1]) + + (latvecs_scaled[2] - scalex * latvec[2]) + * (latvecs_scaled[2] - scalex * latvec[2]); + diffx = sqrt(diffx); + + double diffy = (latvecs_scaled[3] - scaley * latvec[3]) + * (latvecs_scaled[3] - scaley * latvec[3]) + + (latvecs_scaled[4] - scaley * latvec[4]) + * (latvecs_scaled[4] - scaley * latvec[4]) + + (latvecs_scaled[5] - scaley * latvec[5]) + * (latvecs_scaled[5] - scaley * latvec[5]); + diffy = sqrt(diffy); + + double diffz = (latvecs_scaled[6] - scalez * latvec[6]) + * (latvecs_scaled[6] - scalez * latvec[6]) + + (latvecs_scaled[7] - scalez * latvec[7]) + * (latvecs_scaled[7] - scalez * latvec[7]) + + (latvecs_scaled[8] - scalez * latvec[8]) + * (latvecs_scaled[8] - scalez * latvec[8]); + diffz = sqrt(diffz); + + if (diffx > tol || diffy > tol || diffz > tol) { + return 1; + } + return 0; +} + /** * @brief Read data from cube file and check if the lattice vectors * and the grid sizes match with the input lattice and grid. @@ -1352,9 +1425,13 @@ double* read_vec_cube(SPARC_OBJ *pSPARC, char *filename) { double *dens = readDens_cube(filename, dens_gridsizes, dens_latvecs); // check lattice vectors - if (check_lattice(dens_latvecs, pSPARC->LatVec, + if ((pSPARC->Flag_latvec_scale && check_lattice(dens_latvecs, pSPARC->LatVec, pSPARC->latvec_scale_x, pSPARC->latvec_scale_y, - pSPARC->latvec_scale_z, 1e-4) == 1) + pSPARC->latvec_scale_z, 1e-4) == 1) || + (!pSPARC->Flag_latvec_scale && check_lattice_cell(dens_latvecs, pSPARC->LatUVec, + pSPARC->range_x, pSPARC->range_y, pSPARC->range_z, 1e-4 + )) + ) { printf("\n[FATAL] Incorrect CUBE file (%s): inconsistent lattice vectors!\n", filename); free(dens); diff --git a/src/stress.c b/src/stress.c index 26176693..1e04f7a0 100644 --- a/src/stress.c +++ b/src/stress.c @@ -1058,11 +1058,11 @@ void Calculate_local_stress(SPARC_OBJ *pSPARC) { * @brief Calculate nonlocal stress components. */ void Calculate_nonlocal_kinetic_stress(SPARC_OBJ *pSPARC) { - if (pSPARC->SQFlag == 1) { + if (pSPARC->sqAmbientFlag == 1 || pSPARC->sqHighTFlag == 1) { Calculate_nonlocal_kinetic_stress_SQ(pSPARC); } else if (pSPARC->isGammaPoint) { #ifdef SPARCX_ACCEL - if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->spin_typ <= 1 && pSPARC->Nd_d_dmcomm == pSPARC->Nd) + if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->spin_typ <= 1 && pSPARC->SQ3Flag == 0 && (pSPARC->Nd_d_dmcomm == pSPARC->Nd || pSPARC->useACCELGT)) { ACCEL_Calculate_nonlocal_kinetic_stress_linear(pSPARC); } else @@ -1072,7 +1072,7 @@ void Calculate_nonlocal_kinetic_stress(SPARC_OBJ *pSPARC) { } } else { #ifdef SPARCX_ACCEL - if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->spin_typ <= 1 && pSPARC->Nd_d_dmcomm == pSPARC->Nd) + if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->spin_typ <= 1 && pSPARC->SQ3Flag == 0 && (pSPARC->Nd_d_dmcomm == pSPARC->Nd || pSPARC->useACCELGT)) { ACCEL_Calculate_nonlocal_kinetic_stress_kpt(pSPARC); } else diff --git a/src/tools.c b/src/tools.c index 35aa7ae9..bead7c64 100644 --- a/src/tools.c +++ b/src/tools.c @@ -421,7 +421,7 @@ void tridiag_gen(double *A, double *B, double *C, double *D, int len) { // Gauss elimination; forward substitution b = B[0]; - if (fabs(b) < 1e-14) { + if (fabs(b) < 1e-50) { printf("Divide by zero in tridiag_gen\n"); exit(EXIT_FAILURE); } @@ -429,7 +429,7 @@ void tridiag_gen(double *A, double *B, double *C, double *D, int len) { for (i = 1; i= 1. + */ +void SetRandMat_seed( + double *Mat, int m, int n, double rand_min, double rand_max, int seed) +{ + assert(seed >= 1); + srand(seed); + int len_tot = m * n; + for (int i = 0; i < len_tot; i++) { + Mat[i] = rand_min + (rand_max - rand_min) * ((double) rand() / RAND_MAX); + } +} + + /** * @brief Create a random matrix with each entry a random number within given range. * @@ -897,17 +922,12 @@ void VectorScale(double *Vec, const int len, const double c, MPI_Comm comm) */ void SetRandMat(double *Mat, int m, int n, double rand_min, double rand_max, MPI_Comm comm) { - int rank, i, len_tot; + int rank; MPI_Comm_rank(comm, &rank); int seed_shift = 1; - int seed_temp = rank * 100 + seed_shift; - srand(seed_temp); - - len_tot = m * n; - for (i = 0; i < len_tot; i++) { - Mat[i] = rand_min + (rand_max - rand_min) * ((double) rand() / RAND_MAX); - } + int seed = rank * 100 + seed_shift; + SetRandMat_seed(Mat, m, n, rand_min, rand_max, seed); } @@ -2524,6 +2544,133 @@ void MKL_MDiFFT(double _Complex *c2c_3dinput, MKL_LONG *dim_sizes, MKL_LONG *str c2c_3doutput[i] /= N; } } + + +/** + * @brief MKL multi-dimension FFT interface, real to complex, following conjugate even distribution. + */ +void MKL_MDFFT_batch_real(double *r2c_3dinput, int ncol, MKL_LONG *dim_sizes, int in_dist, double _Complex *r2c_3doutput, MKL_LONG *strides_out, int out_dist) { + DFTI_DESCRIPTOR_HANDLE my_desc_handle = NULL; + MKL_LONG status; + /********************************************************************/ + + status = DftiCreateDescriptor(&my_desc_handle, + DFTI_DOUBLE, DFTI_REAL, 3, dim_sizes); + status = DftiSetValue(my_desc_handle, + DFTI_CONJUGATE_EVEN_STORAGE, DFTI_COMPLEX_COMPLEX); + status = DftiSetValue(my_desc_handle, DFTI_PLACEMENT, DFTI_NOT_INPLACE); + status = DftiSetValue(my_desc_handle, DFTI_NUMBER_OF_TRANSFORMS, ncol); + status = DftiSetValue(my_desc_handle, DFTI_INPUT_DISTANCE, in_dist); + status = DftiSetValue(my_desc_handle, DFTI_OUTPUT_STRIDES, strides_out); + status = DftiSetValue(my_desc_handle, DFTI_OUTPUT_DISTANCE, out_dist); + + status = DftiCommitDescriptor(my_desc_handle); + status = DftiComputeForward(my_desc_handle, r2c_3dinput, r2c_3doutput); + status = DftiFreeDescriptor(&my_desc_handle); + + if (status && !DftiErrorClass(status, DFTI_NO_ERROR)) { + printf("Error: %s\n", DftiErrorMessage(status)); + } +} + + + +/** + * @brief MKL multi-dimension iFFT interface, complex to real, following conjugate even distribution. + */ +void MKL_MDiFFT_batch_real(double _Complex *c2r_3dinput, int ncol, MKL_LONG *dim_sizes, int in_dist, MKL_LONG *strides_in, double *c2r_3doutput, int out_dist) { + DFTI_DESCRIPTOR_HANDLE my_desc_handle = NULL; + MKL_LONG status; + /********************************************************************/ + + status = DftiCreateDescriptor(&my_desc_handle, + DFTI_DOUBLE, DFTI_REAL, 3, dim_sizes); + status = DftiSetValue(my_desc_handle, + DFTI_CONJUGATE_EVEN_STORAGE, DFTI_COMPLEX_COMPLEX); + status = DftiSetValue(my_desc_handle, DFTI_PLACEMENT, DFTI_NOT_INPLACE); + status = DftiSetValue(my_desc_handle, DFTI_INPUT_STRIDES, strides_in); + status = DftiSetValue(my_desc_handle, DFTI_NUMBER_OF_TRANSFORMS, ncol); + status = DftiSetValue(my_desc_handle, DFTI_INPUT_DISTANCE, in_dist); + status = DftiSetValue(my_desc_handle, DFTI_OUTPUT_DISTANCE, out_dist); + + status = DftiCommitDescriptor(my_desc_handle); + status = DftiComputeBackward(my_desc_handle, c2r_3dinput, c2r_3doutput); + status = DftiFreeDescriptor(&my_desc_handle); + + if (status && !DftiErrorClass(status, DFTI_NO_ERROR)) { + printf("Error: %s\n", DftiErrorMessage(status)); + } + + // scale the result to make it the same as definition of IFFT + int N = dim_sizes[2]*dim_sizes[1]*dim_sizes[0]; + for (int i = 0; i < N * ncol; i++) { + c2r_3doutput[i] /= N; + } +} + + +/** + * @brief MKL multi-dimension FFT interface, complex to complex + */ +void MKL_MDFFT_batch(double _Complex *c2c_3dinput, int ncol, MKL_LONG *dim_sizes, int in_dist, double _Complex *c2c_3doutput, MKL_LONG *strides_out, int out_dist) +{ + DFTI_DESCRIPTOR_HANDLE my_desc_handle = NULL; + MKL_LONG status; + /********************************************************************/ + + status = DftiCreateDescriptor(&my_desc_handle, + DFTI_DOUBLE, DFTI_COMPLEX, 3, dim_sizes); + status = DftiSetValue(my_desc_handle, + DFTI_COMPLEX_COMPLEX, DFTI_COMPLEX_COMPLEX); + status = DftiSetValue(my_desc_handle, DFTI_PLACEMENT, DFTI_NOT_INPLACE); + status = DftiSetValue(my_desc_handle, DFTI_OUTPUT_STRIDES, strides_out); + status = DftiSetValue(my_desc_handle, DFTI_NUMBER_OF_TRANSFORMS, ncol); + status = DftiSetValue(my_desc_handle, DFTI_INPUT_DISTANCE, in_dist); + status = DftiSetValue(my_desc_handle, DFTI_OUTPUT_DISTANCE, out_dist); + + status = DftiCommitDescriptor(my_desc_handle); + status = DftiComputeForward(my_desc_handle, c2c_3dinput, c2c_3doutput); + status = DftiFreeDescriptor(&my_desc_handle); + + if (status && !DftiErrorClass(status, DFTI_NO_ERROR)) { + printf("Error: %s\n", DftiErrorMessage(status)); + } +} + + +/** + * @brief MKL multi-dimension iFFT interface, complex to complex. + */ +void MKL_MDiFFT_batch(double _Complex *c2c_3dinput, int ncol, MKL_LONG *dim_sizes, int in_dist, double _Complex *c2c_3doutput, MKL_LONG *strides_out, int out_dist) +{ + DFTI_DESCRIPTOR_HANDLE my_desc_handle = NULL; + MKL_LONG status; + /********************************************************************/ + + status = DftiCreateDescriptor(&my_desc_handle, + DFTI_DOUBLE, DFTI_COMPLEX, 3, dim_sizes); + status = DftiSetValue(my_desc_handle, + DFTI_COMPLEX_COMPLEX, DFTI_COMPLEX_COMPLEX); + status = DftiSetValue(my_desc_handle, DFTI_PLACEMENT, DFTI_NOT_INPLACE); + status = DftiSetValue(my_desc_handle, DFTI_OUTPUT_STRIDES, strides_out); + status = DftiSetValue(my_desc_handle, DFTI_NUMBER_OF_TRANSFORMS, ncol); + status = DftiSetValue(my_desc_handle, DFTI_INPUT_DISTANCE, in_dist); + status = DftiSetValue(my_desc_handle, DFTI_OUTPUT_DISTANCE, out_dist); + + status = DftiCommitDescriptor(my_desc_handle); + status = DftiComputeBackward(my_desc_handle, c2c_3dinput, c2c_3doutput); + status = DftiFreeDescriptor(&my_desc_handle); + + if (status && !DftiErrorClass(status, DFTI_NO_ERROR)) { + printf("Error: %s\n", DftiErrorMessage(status)); + } + + // scale the result to make it the same as definition of IFFT + int N = dim_sizes[2]*dim_sizes[1]*dim_sizes[0]; + for (int i = 0; i < N*ncol; i++) { + c2c_3doutput[i] /= N; + } +} #endif @@ -2556,6 +2703,7 @@ void FFTW_MDiFFT(int *dim_sizes, double _Complex *c2c_3dinput, double _Complex * /** * @brief FFTW multi-dimension FFT interface, real to complex. + * Warning: This routine might change input array */ void FFTW_MDFFT_real(int *dim_sizes, double *r2c_3dinput, double _Complex *r2c_3doutput) { fftw_complex *in, *out; @@ -2579,6 +2727,52 @@ void FFTW_MDiFFT_real(int *dim_sizes, double _Complex *c2r_3dinput, double *c2r_ for (i = 0; i < N; i++) c2r_3doutput[i] /= N; } + + + +void FFTW_MDFFT_batch(int *dim_sizes, int ncol, double _Complex *c2c_3dinput, int idist, double _Complex *c2c_3doutput, int odist) { + fftw_complex *in, *out; + fftw_plan p; + p = fftw_plan_many_dft(3, dim_sizes, ncol, c2c_3dinput, dim_sizes, 1, idist, + c2c_3doutput, dim_sizes, 1, odist, FFTW_FORWARD, FFTW_ESTIMATE); + fftw_execute(p); + fftw_destroy_plan(p); +} + + +void FFTW_MDiFFT_batch(int *dim_sizes, int ncol, double _Complex *c2c_3dinput, int idist, double _Complex *c2c_3doutput, int odist) { + fftw_complex *in, *out; + fftw_plan p; + int N = dim_sizes[0] * dim_sizes[1] * dim_sizes[2]; + p = fftw_plan_many_dft(3, dim_sizes, ncol, c2c_3dinput, dim_sizes, 1, idist, + c2c_3doutput, dim_sizes, 1, odist, FFTW_BACKWARD, FFTW_ESTIMATE); + fftw_execute(p); + fftw_destroy_plan(p); + + for (int i = 0; i < odist*ncol; i++) + c2c_3doutput[i] /= N; +} + +// Warning: This routine might change input array +void FFTW_MDFFT_batch_real(int *dim_sizes, int ncol, double *r2c_3dinput, int *inembed, int idist, double _Complex *r2c_3doutput, int *onembed, int odist) { + fftw_complex *in, *out; + fftw_plan p; + + p = fftw_plan_many_dft_r2c(3, dim_sizes, ncol, r2c_3dinput, inembed, 1, idist, r2c_3doutput, onembed, 1, odist, FFTW_ESTIMATE); + fftw_execute(p); + fftw_destroy_plan(p); +} + +void FFTW_MDiFFT_batch_real(int *dim_sizes, int ncol, double _Complex *c2r_3dinput, int *inembed, int idist, double *c2r_3doutput, int *onembed, int odist) { + fftw_complex *in, *out; + fftw_plan p; + int N = dim_sizes[0] * dim_sizes[1] * dim_sizes[2], i; + p = fftw_plan_many_dft_c2r(3, dim_sizes, ncol, c2r_3dinput, inembed, 1, idist, c2r_3doutput, onembed, 1, odist, FFTW_ESTIMATE); + fftw_execute(p); + fftw_destroy_plan(p); + for (i = 0; i < N*ncol; i++) + c2r_3doutput[i] /= N; +} #endif @@ -2675,16 +2869,17 @@ double expint(const int n, const double x) * */ void restrict_to_subgrid( - const double *v_i, double *v_o, + const void *v_i, void *v_o, const int stride_y_o, const int stride_y_i, const int stride_z_o, const int stride_z_i, const int x_o_spos, const int x_o_epos, const int y_o_spos, const int y_o_epos, const int z_o_spos, const int z_o_epos, const int x_i_spos, const int y_i_spos, - const int z_i_spos + const int z_i_spos, const int unit_size ) { + assert(unit_size == 8 || unit_size == 16); const int shift_ip = x_i_spos - x_o_spos; const int shift_jp = y_i_spos - y_o_spos; const int shift_kp = z_i_spos - z_o_spos; @@ -2698,7 +2893,11 @@ void restrict_to_subgrid( int ip = i + shift_ip; int idx = offset + i; int idx_i = offset_i + ip; - v_o[idx] = v_i[idx_i]; + if (unit_size == 8) { + *((double *)v_o+idx) = *((double *)v_i+idx_i); + } else { + *((double _Complex *)v_o+idx) = *((double _Complex *)v_i+idx_i); + } } } } @@ -2828,7 +3027,7 @@ void copy_mat_blk( * [core0, core1, core2,...], corei is the part in i-th core of domain communicator * Cartesian order means that the vector is in the order (x,y,z) */ -void cart_to_block_dp(void *vec_cart, int ncol, int **DMVertices, int size_comm, +void cart_to_block_dp(void *vec_cart, int ncol, int (*DMVertices)[6], int size_comm, int Nx, int Ny, int Nd, void *vec_bdp, int unit_size) { assert(unit_size == 8 || unit_size == 16); @@ -2861,7 +3060,7 @@ void cart_to_block_dp(void *vec_cart, int ncol, int **DMVertices, int size_comm, * [core0, core1, core2,...], corei is the part in i-th core of domain communicator * Cartesian order means that the vector is in the order (x,y,z) */ -void block_dp_to_cart(void *vec_bdp, int ncol, int **DMVertices, int *displs, int size_comm, +void block_dp_to_cart(void *vec_bdp, int ncol, int (*DMVertices)[6], int *displs, int size_comm, int Nx, int Ny, int Nd, void *vec_cart, int unit_size) { if (ncol == 0) return; diff --git a/src/xc/exx/exactExchange.c b/src/xc/exx/exactExchange.c index 15e0e8ff..7ae03bb7 100644 --- a/src/xc/exx/exactExchange.c +++ b/src/xc/exx/exactExchange.c @@ -47,6 +47,18 @@ #include "parallelization.h" #include "electronicGroundState.h" #include "exchangeCorrelation.h" +#include "exactExchangeInitialization.h" +#include "electrostatics.h" +#include "sqHighTDensity.h" +#include "sqParallelization.h" +#include "sqHighTExactExchange.h" +#include "kroneckerLaplacian.h" + +#ifdef ACCELGT +#include "accel.h" +#include "cuda_exactexchange.h" +#include "cuda_linearAlgebra.h" +#endif #define max(a,b) ((a)>(b)?(a):(b)) #define min(a,b) ((a)<(b)?(a):(b)) @@ -59,26 +71,48 @@ * @brief Outer loop of SCF using Vexx (exact exchange potential) */ void Exact_Exchange_loop(SPARC_OBJ *pSPARC) { - int i, rank, blacs_size, kpt_size; + int i, rank; double t1, t2, ACE_time = 0.0; FILE *output_fp; MPI_Comm_rank(MPI_COMM_WORLD, &rank); + int DMnd = pSPARC->Nd_d; /************************ Exact exchange potential parameters ************************/ int count_xx = 0; double Eexx_pre = pSPARC->Eexx, err_Exx = pSPARC->TOL_FOCK + 1; - pSPARC->Exxtime = pSPARC->ACEtime = 0.0; - - // blacscomm contains all processes with the same rank_dmcomm - MPI_Comm_size(pSPARC->blacscomm, &blacs_size); - MPI_Comm_size(pSPARC->kpt_bridge_comm, &kpt_size); + pSPARC->Exxtime = pSPARC->ACEtime = pSPARC->Exxtime_comm = 0.0; + pSPARC->Exxtime_solver = pSPARC->Exxtime_memload = pSPARC->Exxtime_cyc = 0; + pSPARC->Exxtime_rhs = pSPARC->Exxtime_move = 0; /************************* Update Veff copied from SCF code **************************/ #ifdef DEBUG if(!rank) - printf("\nStart evaluating Exact Exchange potential!\n"); + printf("\nStart evaluating Exact Exchange !\n"); + fflush(stdout); #endif + // update pbe density + memcpy(pSPARC->electronDens_pbe, pSPARC->electronDens, DMnd * pSPARC->Nspdentd * sizeof(double)); + + // initialize the history variables of Anderson mixing + if (pSPARC->dmcomm_phi != MPI_COMM_NULL) { + memset(pSPARC->mixing_hist_Xk, 0, sizeof(double)* pSPARC->Nd_d * pSPARC->Nspden * pSPARC->MixingHistory); + memset(pSPARC->mixing_hist_Fk, 0, sizeof(double)* pSPARC->Nd_d * pSPARC->Nspden * pSPARC->MixingHistory); + } + + // for the first outer loop with SQ. + if (pSPARC->sqHighTFlag) { + t1 = MPI_Wtime(); + pSPARC->usefock--; + calculate_density_matrix_SQ_highT(pSPARC); + pSPARC->usefock++; + t2 = MPI_Wtime(); + #ifdef DEBUG + if(!rank) + printf("rank = %d, calculating density matrix took %.3f ms\n",rank,(t2-t1)*1e3); + #endif + } + // calculate xc potential (LDA), "Vxc" t1 = MPI_Wtime(); Calculate_Vxc(pSPARC); @@ -86,23 +120,27 @@ void Exact_Exchange_loop(SPARC_OBJ *pSPARC) { #ifdef DEBUG if (rank == 0) printf("rank = %d, XC calculation took %.3f ms\n", rank, (t2-t1)*1e3); #endif - + + t1 = MPI_Wtime(); // calculate Veff_loc_dmcomm_phi = phi + Vxc in "phi-domain" Calculate_Veff_loc_dmcomm_phi(pSPARC); // initialize mixing_hist_xk (and mixing_hist_xkm1) Update_mixing_hist_xk(pSPARC); - // transfer Veff_loc from "phi-domain" to "psi-domain" - t1 = MPI_Wtime(); - for (i = 0; i < pSPARC->Nspin; i++) - Transfer_Veff_loc(pSPARC, pSPARC->Veff_loc_dmcomm_phi + i*pSPARC->Nd_d, pSPARC->Veff_loc_dmcomm + i*pSPARC->Nd_d_dmcomm); - t2 = MPI_Wtime(); + if (pSPARC->sqHighTFlag == 1) { + for (i = 0; i < pSPARC->Nspden; i++) + TransferVeff_phi2sq(pSPARC, pSPARC->Veff_loc_dmcomm_phi + i*DMnd, pSPARC->pSQ->Veff_loc_SQ + i * pSPARC->pSQ->DMnd_SQ); + } else { + // transfer Veff_loc from "phi-domain" to "psi-domain" + for (i = 0; i < pSPARC->Nspden; i++) + Transfer_Veff_loc(pSPARC, pSPARC->Veff_loc_dmcomm_phi + i*DMnd, pSPARC->Veff_loc_dmcomm + i*pSPARC->Nd_d_dmcomm); + } + t2 = MPI_Wtime(); #ifdef DEBUG if(!rank) - printf("rank = %d, Transfering Veff from phi-domain to psi-domain took %.3f ms\n", - rank, (t2 - t1) * 1e3); + printf("rank = %d, Veff calculation and Bcast (non-blocking) took %.3f ms\n",rank,(t2-t1)*1e3); #endif /******************************* Hartre-Fock outer loop ******************************/ @@ -110,69 +148,73 @@ void Exact_Exchange_loop(SPARC_OBJ *pSPARC) { #ifdef DEBUG if(!rank) printf("\nHartree-Fock Outer Loop: %d \n",count_xx + 1); + fflush(stdout); #endif - if (count_xx > 0) { - // transfer Veff_loc from "phi-domain" to "psi-domain" + if (pSPARC->sqHighTFlag) { t1 = MPI_Wtime(); - for (i = 0; i < pSPARC->Nspin; i++) - Transfer_Veff_loc(pSPARC, pSPARC->Veff_loc_dmcomm_phi + i*pSPARC->Nd_d, pSPARC->Veff_loc_dmcomm + i*pSPARC->Nd_d_dmcomm); + collect_col_of_Density_matrix(pSPARC); + if (pSPARC->ExxAcc == 1 && pSPARC->SQ_highT_hybrid_gauss_mem == 1) { + compute_exx_potential_SQ(pSPARC); + } t2 = MPI_Wtime(); - #ifdef DEBUG - if(!rank) - printf("rank = %d, Transfering Veff from phi-domain to psi-domain took %.3f ms\n", - rank, (t2 - t1) * 1e3); + if (pSPARC->ExxAcc == 1 && pSPARC->SQ_highT_hybrid_gauss_mem == 1) { + if(!rank) printf("\nCollecting columns of density matrix and calculating exx potential for SQ hybrid took : %.3f ms\n", (t2-t1)*1e3); + } else { + if(!rank) printf("\nCollecting columns of density matrix for SQ hybrid took : %.3f ms\n", (t2-t1)*1e3); + } #endif - } - - if (pSPARC->ACEFlag == 0) { - if (pSPARC->isGammaPoint == 1) { - // Gathering all outer orbitals into each band comm - t1 = MPI_Wtime(); - gather_psi_occ_outer(pSPARC, pSPARC->psi_outer, pSPARC->occ_outer); - t2 = MPI_Wtime(); + pSPARC->ACEtime += (t2 - t1); + ACE_time = (t2 - t1); + } else { + if (pSPARC->ExxAcc == 0) { + if (pSPARC->isGammaPoint == 1) { + // Gathering all outer orbitals into each band comm + t1 = MPI_Wtime(); + gather_psi_occ_outer(pSPARC, pSPARC->psi_outer, pSPARC->occ_outer); + t2 = MPI_Wtime(); + #ifdef DEBUG + if(!rank) + printf("\nGathering all bands of psi_outer to each dmcomm took : %.3f ms\n", (t2-t1)*1e3); + #endif + } else { + // Gathering all outer orbitals and outer occ + t1 = MPI_Wtime(); + gather_psi_occ_outer_kpt(pSPARC, pSPARC->psi_outer_kpt, pSPARC->occ_outer); + t2 = MPI_Wtime(); + #ifdef DEBUG + if(!rank) + printf("\nGathering all bands and all kpoints of psi_outer and occupations to each dmcomm took : %.3f ms\n", (t2-t1)*1e3); + #endif + } + } else if (pSPARC->ExxAcc == 1) { #ifdef DEBUG - if(!rank) - printf("\nGathering all bands of psi_outer to each dmcomm took : %.3f ms\n", (t2-t1)*1e3); - #endif - } else { - // Gathering all outer orbitals and outer occ + if(!rank) printf("\nStart to create ACE operator!\n"); + #endif t1 = MPI_Wtime(); - gather_psi_occ_outer_kpt(pSPARC, pSPARC->psi_outer_kpt, pSPARC->occ_outer); + // create ACE operator + if (pSPARC->isGammaPoint == 1) { + allocate_ACE(pSPARC); + ACE_operator(pSPARC, pSPARC->Xorb, pSPARC->occ, pSPARC->Xi); + } else { + gather_psi_occ_outer_kpt(pSPARC, pSPARC->psi_outer_kpt, pSPARC->occ_outer); + allocate_ACE_kpt(pSPARC); + ACE_operator_kpt(pSPARC, pSPARC->Xorb_kpt, pSPARC->occ_outer, pSPARC->Xi_kpt); + } t2 = MPI_Wtime(); + pSPARC->ACEtime += (t2 - t1); + ACE_time = (t2 - t1); #ifdef DEBUG - if(!rank) - printf("\nGathering all bands and all kpoints of psi_outer and occupations to each dmcomm took : %.3f ms\n", (t2-t1)*1e3); - #endif - } - } else { - #ifdef DEBUG - if(!rank) printf("\nStart to create ACE operator!\n"); - #endif - t1 = MPI_Wtime(); - // create ACE operator - if (pSPARC->isGammaPoint == 1) { - allocate_ACE(pSPARC); - ACE_operator(pSPARC, pSPARC->Xorb, pSPARC->occ, pSPARC->Xi); - } else { - gather_psi_occ_outer_kpt(pSPARC, pSPARC->psi_outer_kpt, pSPARC->occ_outer); - allocate_ACE_kpt(pSPARC); - ACE_operator_kpt(pSPARC, pSPARC->Xorb_kpt, pSPARC->occ_outer, pSPARC->Xi_kpt); + if(!rank) printf("\nCreating ACE operator took %.3f ms!\n", (t2 - t1)*1e3); + #endif } - t2 = MPI_Wtime(); - pSPARC->ACEtime += (t2 - t1); - ACE_time = (t2 - t1); - #ifdef DEBUG - if(!rank) printf("\nCreating ACE operator took %.3f ms!\n", (t2 - t1)*1e3); - #endif } // transfer psi_outer from "psi-domain" to "phi-domain" in No-ACE case // transfer Xi from "psi-domain" to "phi-domain" in ACE case t1 = MPI_Wtime(); - - if (pSPARC->ACEFlag == 0) { + if (!pSPARC->sqHighTFlag && pSPARC->ExxAcc == 0) { if (pSPARC->isGammaPoint == 1) { Transfer_dmcomm_to_kptcomm_topo(pSPARC, pSPARC->Nspinor_spincomm, pSPARC->Nstates, pSPARC->psi_outer, pSPARC->psi_outer_kptcomm_topo, sizeof(double)); } else { @@ -184,7 +226,7 @@ void Exact_Exchange_loop(SPARC_OBJ *pSPARC) { if(!rank) printf("\nTransfering all bands of psi_outer to kptcomm_topo took : %.3f ms\n", (t2-t1)*1e3); #endif - } else { + } else if (!pSPARC->sqHighTFlag && pSPARC->ExxAcc == 1) { if (pSPARC->isGammaPoint == 1) { Transfer_dmcomm_to_kptcomm_topo(pSPARC, pSPARC->Nspinor_spincomm, pSPARC->Nstates_occ, pSPARC->Xi, pSPARC->Xi_kptcomm_topo, sizeof(double)); } else { @@ -200,34 +242,39 @@ void Exact_Exchange_loop(SPARC_OBJ *pSPARC) { // compute exact exchange energy estimation with psi_outer // Eexx saves negative exact exchange energy without hybrid mixing - if (pSPARC->isGammaPoint == 1) - evaluate_exact_exchange_energy(pSPARC); - else - evaluate_exact_exchange_energy_kpt(pSPARC); + if (pSPARC->sqHighTFlag == 1) { + exact_exchange_energy_SQ(pSPARC); + } else { + exact_exchange_energy(pSPARC); + } if(!rank) { // write to .out file output_fp = fopen(pSPARC->OutFilename,"a"); - if (pSPARC->ACEFlag == 0) + if (pSPARC->sqHighTFlag == 1) { + fprintf(output_fp,"\nNo.%d Exx outer loop. Basis timing: %.3f (sec)\n", count_xx + 1, ACE_time); + } else if (pSPARC->ExxAcc == 0) { fprintf(output_fp,"\nNo.%d Exx outer loop. \n", count_xx + 1); - else + } else { fprintf(output_fp,"\nNo.%d Exx outer loop. ACE timing: %.3f (sec)\n", count_xx + 1, ACE_time); + } fclose(output_fp); } - scf_loop(pSPARC); + scf_loop(pSPARC); Eexx_pre = pSPARC->Eexx; // update the final exact exchange energy pSPARC->Exc -= pSPARC->Eexx; pSPARC->Etot += 2 * pSPARC->Eexx; - // compute exact exchange energy with psi - if (pSPARC->isGammaPoint == 1) - evaluate_exact_exchange_energy(pSPARC); - else - evaluate_exact_exchange_energy_kpt(pSPARC); - + // compute exact exchange energy + if (pSPARC->sqHighTFlag == 1) { + calculate_density_matrix_SQ_highT(pSPARC); + exact_exchange_energy_SQ(pSPARC); + } else { + exact_exchange_energy(pSPARC); + } pSPARC->Exc += pSPARC->Eexx; pSPARC->Etot -= 2*pSPARC->Eexx; @@ -241,7 +288,7 @@ void Exact_Exchange_loop(SPARC_OBJ *pSPARC) { fclose(output_fp); } if (err_Exx < pSPARC->TOL_FOCK && (count_xx+1) >= pSPARC->MINIT_FOCK) break; - + pSPARC->fock_err = err_Exx; count_xx ++; } @@ -261,11 +308,20 @@ void Exact_Exchange_loop(SPARC_OBJ *pSPARC) { } #ifdef DEBUG - if(!rank && pSPARC->ACEFlag == 1) { - printf("\n== Exact exchange Timing: creating ACE: %.3f ms\tapply ACE: %.3f ms\n", - pSPARC->ACEtime*1e3, pSPARC->Exxtime*1e3); + if(!rank && pSPARC->sqHighTFlag && pSPARC->ExxAcc == 0) { + printf("\n== Exact exchange Timing in SQ (Hsub routine) takes %.3f ms\n", pSPARC->Exxtime*1e3); + } + if(!rank && pSPARC->sqHighTFlag && pSPARC->ExxAcc == 1) { + printf("\n== Exact exchange Timing in SQ (Hsub routine) takes %.3f ms\tcalculating potential takes %.3f ms\n", pSPARC->Exxtime*1e3, pSPARC->ACEtime*1e3); + } + if(!rank && !pSPARC->sqHighTFlag && pSPARC->ExxAcc == 1) { + printf("\n== Exact exchange Timing: creating ACE: %.3f ms\tapply ACE: %.3f ms\t Alltoallv takes %.3f ms\n", + pSPARC->ACEtime*1e3, pSPARC->Exxtime*1e3, pSPARC->Exxtime_comm*1e3); + printf( " serial solver takes %.3f ms, cyc communication: %.3f ms, gpu loaded %.3f ms\n", + pSPARC->Exxtime_solver*1e3, pSPARC->Exxtime_cyc*1e3, pSPARC->Exxtime_memload*1e3); + printf( " creating rhs takes %.3f ms, rhs formating takes %.3f ms\n", pSPARC->Exxtime_rhs*1e3, pSPARC->Exxtime_move*1e3); } - if(!rank && pSPARC->ACEFlag == 0) { + if(!rank && !pSPARC->sqHighTFlag && pSPARC->ExxAcc == 0) { printf("\n== Exact exchange Timing: apply Vx takes %.3f ms\n", pSPARC->Exxtime*1e3); } #endif @@ -279,7 +335,7 @@ void Exact_Exchange_loop(SPARC_OBJ *pSPARC) { */ void exact_exchange_potential(SPARC_OBJ *pSPARC, double *X, int ldx, int ncol, int DMnd, double *Hx, int ldhx, int spin, MPI_Comm comm) { - int rank, Lanczos_flag, dims[3]; + int rank, Lanczos_flag; double *Xi, t1, t2, *occ; MPI_Comm_rank(comm, &rank); @@ -290,15 +346,10 @@ void exact_exchange_potential(SPARC_OBJ *pSPARC, double *X, int ldx, int ncol, i int occ_outer_shift = pSPARC->Nstates; t1 = MPI_Wtime(); - if (pSPARC->ACEFlag == 0) { - if (Lanczos_flag == 0) { - dims[0] = pSPARC->npNdx; dims[1] = pSPARC->npNdy; dims[2] = pSPARC->npNdz; - } else { - dims[0] = pSPARC->npNdx_kptcomm; dims[1] = pSPARC->npNdy_kptcomm; dims[2] = pSPARC->npNdz_kptcomm; - } + if (pSPARC->ExxAcc == 0) { occ = (pSPARC->spin_typ == 1) ? (pSPARC->occ_outer + spin * occ_outer_shift) : pSPARC->occ_outer; double *psi_outer = (Lanczos_flag == 0) ? pSPARC->psi_outer + spin* DMnd : pSPARC->psi_outer_kptcomm_topo + spin* DMnd; - evaluate_exact_exchange_potential(pSPARC, X, ldx, ncol, DMnd, dims, occ, psi_outer, DMndsp, Hx, ldhx, comm); + evaluate_exact_exchange_potential(pSPARC, X, ldx, ncol, DMnd, occ, psi_outer, DMndsp, Hx, ldhx, comm); } else { Xi = (Lanczos_flag == 0) ? pSPARC->Xi + spin * DMnd : pSPARC->Xi_kptcomm_topo + spin * DMnd; evaluate_exact_exchange_potential_ACE(pSPARC, X, ldx, ncol, DMnd, Xi, DMndsp, Hx, ldhx, comm); @@ -315,18 +366,17 @@ void exact_exchange_potential(SPARC_OBJ *pSPARC, double *X, int ldx, int ncol, i * @param X The vectors premultiplied by the Fock operator * @param ncol Number of columns of vector X * @param DMnd Number of FD nodes in comm - * @param dims 3 dimensions of comm processes grid * @param occ_outer Full set of occ_outer occupations * @param psi_outer Full set of psi_outer orbitals * @param Hx Result of Hx plus fock operator times X * @param comm Communicator where the operation happens. dmcomm or kptcomm_topo */ -void evaluate_exact_exchange_potential(SPARC_OBJ *pSPARC, double *X, int ldx, int ncol, int DMnd, int *dims, +void evaluate_exact_exchange_potential(SPARC_OBJ *pSPARC, double *X, int ldx, int ncol, int DMnd, double *occ_outer, double *psi_outer, int ldpo, double *Hx, int ldhx, MPI_Comm comm) { int i, j, k, rank, Ns, num_rhs, *rhs_list_i, *rhs_list_j; int size, batch_num_rhs, NL, base, loop; - double occ, *rhs, *Vi, exx_frac, occ_alpha; + double occ, *rhs, *sol, exx_frac, occ_alpha; Ns = pSPARC->Nstates; exx_frac = pSPARC->exx_frac; @@ -357,12 +407,12 @@ void evaluate_exact_exchange_potential(SPARC_OBJ *pSPARC, double *X, int ldx, in return; } - batch_num_rhs = pSPARC->EXXMem_batch == 0 ? - num_rhs : pSPARC->EXXMem_batch * size; + batch_num_rhs = pSPARC->ExxMemBatch == 0 ? + num_rhs : pSPARC->ExxMemBatch * size; NL = (num_rhs - 1) / batch_num_rhs + 1; // number of loops required rhs = (double *)malloc(sizeof(double) * DMnd * batch_num_rhs); // right hand sides of Poisson's equation - Vi = (double *)malloc(sizeof(double) * DMnd * batch_num_rhs); // the solution for each rhs - assert(rhs != NULL && Vi != NULL); + sol = (double *)malloc(sizeof(double) * DMnd * batch_num_rhs); // the solution for each rhs + assert(rhs != NULL && sol != NULL); /*************** Solve all Poisson's equation and apply to X ****************/ for (loop = 0; loop < NL; loop ++) { @@ -376,7 +426,7 @@ void evaluate_exact_exchange_potential(SPARC_OBJ *pSPARC, double *X, int ldx, in } // Solve all Poisson's equation - poissonSolve(pSPARC, rhs, pSPARC->pois_FFT_const, count-base, DMnd, dims, Vi, comm); + poissonSolve(pSPARC, rhs, pSPARC->pois_const, count-base, DMnd, sol, comm); // Apply exact exchange potential to vector X for (count = batch_num_rhs*loop; count < min(batch_num_rhs*(loop+1),num_rhs); count++) { @@ -385,14 +435,14 @@ void evaluate_exact_exchange_potential(SPARC_OBJ *pSPARC, double *X, int ldx, in occ = occ_outer[j]; occ_alpha = occ * exx_frac; for (k = 0; k < DMnd; k++) { - Hx[k + i*ldhx] -= occ_alpha * psi_outer[k + j*ldpo] * Vi[k + (count-base)*DMnd] / pSPARC->dV; + Hx[k + i*ldhx] -= occ_alpha * psi_outer[k + j*ldpo] * sol[k + (count-base)*DMnd] / pSPARC->dV; } } } free(rhs); - free(Vi); + free(sol); free(rhs_list_i); free(rhs_list_j); } @@ -415,7 +465,7 @@ void evaluate_exact_exchange_potential_ACE(SPARC_OBJ *pSPARC, double *X, int ldx { int rank, size, Nstates_occ; Nstates_occ = pSPARC->Nstates_occ; - double *Xi_times_psi = (double *) calloc(Nstates_occ * ncol, sizeof(double)); + double *Xi_times_psi = (double *) malloc(Nstates_occ * ncol * sizeof(double)); assert(Xi_times_psi != NULL); MPI_Comm_rank(MPI_COMM_WORLD, &rank); @@ -450,6 +500,27 @@ void evaluate_exact_exchange_potential_ACE(SPARC_OBJ *pSPARC, double *X, int ldx } +void exact_exchange_energy(SPARC_OBJ *pSPARC) +{ +#ifdef DEBUG + int rank; + MPI_Comm_rank(MPI_COMM_WORLD, &rank); + double t1, t2; + t1 = MPI_Wtime(); +#endif + + if (pSPARC->isGammaPoint == 1) { + evaluate_exact_exchange_energy(pSPARC); + } else { + evaluate_exact_exchange_energy_kpt(pSPARC); + } + +#ifdef DEBUG + t2 = MPI_Wtime(); +if(!rank) + printf("\nEvaluating Exact exchange energy took: %.3f ms\nExact exchange energy %.6f.\n", (t2-t1)*1e3, pSPARC->Eexx); +#endif +} /** * @brief Evaluate Exact Exchange Energy @@ -457,14 +528,10 @@ void evaluate_exact_exchange_potential_ACE(SPARC_OBJ *pSPARC, double *X, int ldx void evaluate_exact_exchange_energy(SPARC_OBJ *pSPARC) { if (pSPARC->spincomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; int i, j, k, grank, rank, size; - int Ns, ncol, DMnd, DMndsp, dims[3], num_rhs, batch_num_rhs, NL, loop, base; - double occ_i, occ_j, *rhs, *Vi, *psi_outer, temp, *occ_outer, *psi; + int Ns, ncol, DMnd, DMndsp, num_rhs, batch_num_rhs, NL, loop, base; + double occ_i, occ_j, *rhs, *sol, *psi_outer, temp, *occ_outer, *psi; MPI_Comm comm; -#ifdef DEBUG - double t1, t2; -#endif - DMnd = pSPARC->Nd_d_dmcomm; DMndsp = DMnd * pSPARC->Nspinor_spincomm; Ns = pSPARC->Nstates; @@ -477,14 +544,7 @@ void evaluate_exact_exchange_energy(SPARC_OBJ *pSPARC) { MPI_Comm_rank(comm, &rank); MPI_Comm_size(comm, &size); - #ifdef DEBUG - t1 = MPI_Wtime(); - #endif - if (pSPARC->ACEFlag == 0) { - dims[0] = pSPARC->npNdx; - dims[1] = pSPARC->npNdy; - dims[2] = pSPARC->npNdz; - + if (pSPARC->ExxAcc == 0) { int *rhs_list_i, *rhs_list_j; rhs_list_i = (int*) calloc(ncol * Ns, sizeof(int)); rhs_list_j = (int*) calloc(ncol * Ns, sizeof(int)); @@ -510,13 +570,13 @@ void evaluate_exact_exchange_energy(SPARC_OBJ *pSPARC) { num_rhs = count; if (num_rhs == 0) continue; - batch_num_rhs = pSPARC->EXXMem_batch == 0 ? - num_rhs : pSPARC->EXXMem_batch * size; + batch_num_rhs = pSPARC->ExxMemBatch == 0 ? + num_rhs : pSPARC->ExxMemBatch * size; NL = (num_rhs - 1) / batch_num_rhs + 1; // number of loops required rhs = (double *)malloc(sizeof(double) * DMnd * batch_num_rhs); // right hand sides of Poisson's equation - Vi = (double *)malloc(sizeof(double) * DMnd * batch_num_rhs); // the solution for each rhs - assert(rhs != NULL && Vi != NULL); + sol = (double *)malloc(sizeof(double) * DMnd * batch_num_rhs); // the solution for each rhs + assert(rhs != NULL && sol != NULL); for (loop = 0; loop < NL; loop ++) { base = batch_num_rhs*loop; @@ -529,7 +589,7 @@ void evaluate_exact_exchange_energy(SPARC_OBJ *pSPARC) { } // Solve all Poisson's equation - poissonSolve(pSPARC, rhs, pSPARC->pois_FFT_const, count-base, DMnd, dims, Vi, comm); + poissonSolve(pSPARC, rhs, pSPARC->pois_const, count-base, DMnd, sol, comm); for (count = batch_num_rhs*loop; count < min(batch_num_rhs*(loop+1),num_rhs); count++) { i = rhs_list_i[count]; @@ -541,7 +601,7 @@ void evaluate_exact_exchange_energy(SPARC_OBJ *pSPARC) { // TODO: use a temp array to reduce the MPI_Allreduce time to 1 temp = 0.0; for (k = 0; k < DMnd; k++){ - temp += rhs[k + (count-base)*DMnd] * Vi[k + (count-base)*DMnd]; + temp += rhs[k + (count-base)*DMnd] * sol[k + (count-base)*DMnd]; } if (size > 1) MPI_Allreduce(MPI_IN_PLACE, &temp, 1, MPI_DOUBLE, MPI_SUM, pSPARC->dmcomm); @@ -550,7 +610,7 @@ void evaluate_exact_exchange_energy(SPARC_OBJ *pSPARC) { } free(rhs); - free(Vi); + free(sol); } free(rhs_list_i); free(rhs_list_j); @@ -566,11 +626,20 @@ void evaluate_exact_exchange_energy(SPARC_OBJ *pSPARC) { double *occ = (pSPARC->spin_typ == 1) ? (pSPARC->occ + spinor * Ns) : pSPARC->occ; double *Xi_times_psi = (double *) calloc(Nband_bandcomm_M * Nstates_occ, sizeof(double)); assert(Xi_times_psi != NULL); - - // perform matrix multiplication psi' * X using ScaLAPACK routines - cblas_dgemm( CblasColMajor, CblasTrans, CblasNoTrans, Nband_bandcomm_M, Nstates_occ, DMnd, - 1.0, pSPARC->Xorb + spinor * DMnd, DMndsp, pSPARC->Xi + spinor * DMnd, - DMndsp, 0.0, Xi_times_psi, Nband_bandcomm_M); + + #ifdef ACCELGT + if (pSPARC->useACCEL == 1) { + ACCEL_DGEMM( CblasColMajor, CblasTrans, CblasNoTrans, Nband_bandcomm_M, Nstates_occ, DMnd, + 1.0, pSPARC->Xorb + spinor * DMnd, DMndsp, pSPARC->Xi + spinor * DMnd, + DMndsp, 0.0, Xi_times_psi, Nband_bandcomm_M); + } else + #endif // ACCELGT + { + // perform matrix multiplication psi' * X using ScaLAPACK routines + cblas_dgemm( CblasColMajor, CblasTrans, CblasNoTrans, Nband_bandcomm_M, Nstates_occ, DMnd, + 1.0, pSPARC->Xorb + spinor * DMnd, DMndsp, pSPARC->Xi + spinor * DMnd, + DMndsp, 0.0, Xi_times_psi, Nband_bandcomm_M); + } if (size > 1) { // sum over all processors in dmcomm @@ -601,482 +670,285 @@ void evaluate_exact_exchange_energy(SPARC_OBJ *pSPARC) { pSPARC->Eexx /= (pSPARC->Nspin + 0.0); pSPARC->Eexx *= -pSPARC->exx_frac; - -#ifdef DEBUG - t2 = MPI_Wtime(); -if(!grank) - printf("\nEvaluating Exact exchange energy took: %.3f ms\nExact exchange energy %.6f.\n", (t2-t1)*1e3, pSPARC->Eexx); -#endif } /** - * @brief Solving Poisson's equation using FFT or CG + * @brief Solving Poisson's equation using FFT or KRON * * This function only works for solving Poisson's equation with real right hand side + * option: 0 - solve poissons equation, 1 - solve with pois_const_stress + * 2 - solve with pois_const_stress2, 3 - solve with pois_const_press */ -void poissonSolve(SPARC_OBJ *pSPARC, double *rhs, double *pois_FFT_const, - int ncol, int DMnd, int *dims, double *Vi, MPI_Comm comm) -{ - int i, k, lsize, lrank, ncolp; - int *sendcounts, *sdispls, *recvcounts, *rdispls, **DMVertices, *ncolpp; - int coord_comm[3], gridsizes[3], DNx, DNy, DNz, Nd, Nx, Ny, Nz; - double *rhs_loc, *Vi_loc, *rhs_loc_order, *Vi_loc_order, *f; - sendcounts = sdispls = recvcounts = rdispls = ncolpp = NULL; - rhs_loc = Vi_loc = rhs_loc_order = Vi_loc_order = f = NULL; - DMVertices = NULL; - - MPI_Comm_size(comm, &lsize); - MPI_Comm_rank(comm, &lrank); - Nd = pSPARC->Nd; - Nx = pSPARC->Nx; Ny = pSPARC->Ny; Nz = pSPARC->Nz; - ncolp = ncol / lsize + ((lrank < ncol % lsize) ? 1 : 0); +void poissonSolve(SPARC_OBJ *pSPARC, double *rhs, double *pois_const, + int ncol, int DMnd, double *sol, MPI_Comm comm) +{ + int size, rank; + int *sendcounts, *sdispls, *recvcounts, *rdispls; + double *rhs_loc, *sol_loc, *rhs_loc_order, *sol_loc_order; + sendcounts = sdispls = recvcounts = rdispls = NULL; + rhs_loc = sol_loc = rhs_loc_order = sol_loc_order = NULL; + int (*DMVertices)[6] = NULL; + + MPI_Comm_size(comm, &size); + MPI_Comm_rank(comm, &rank); + int Nd = pSPARC->Nd; + int Nx = pSPARC->Nx; + int Ny = pSPARC->Ny; + int Nz = pSPARC->Nz; + int gridsizes[3] = {Nx, Ny, Nz}; + int ncolp = ncol / size + ((rank < ncol % size) ? 1 : 0); /********************************************************************/ - if (lsize > 1){ +#ifdef DEBUG + double t1, t2; +#endif + + if (size > 1){ // variables for RHS storage rhs_loc = (double*) malloc(sizeof(double) * ncolp * Nd); rhs_loc_order = (double*) malloc(sizeof(double) * Nd * ncolp); - - // number of columns per proc - ncolpp = (int*) malloc(sizeof(int) * lsize); + DMVertices = (int (*)[6]) malloc(sizeof(int[6])*size); // variables for alltoallv - sendcounts = (int*) malloc(sizeof(int)*lsize); - sdispls = (int*) malloc(sizeof(int)*lsize); - recvcounts = (int*) malloc(sizeof(int)*lsize); - rdispls = (int*) malloc(sizeof(int)*lsize); - DMVertices = (int**) malloc(sizeof(int*)*lsize); - assert(rhs_loc != NULL && rhs_loc_order != NULL && ncolpp != NULL && - sendcounts != NULL && sdispls != NULL && recvcounts != NULL && - rdispls != NULL && DMVertices!= NULL); - - for (k = 0; k < lsize; k++) { - DMVertices[k] = (int*) malloc(sizeof(int)*6); - assert(DMVertices[k] != NULL); - } - /********************************************************************/ - - // separate equations to different processes in the dmcomm or kptcomm_topo - for (i = 0; i < lsize; i++) { - ncolpp[i] = ncol / lsize + ((i < ncol % lsize) ? 1 : 0); - } - - // this part of codes copied from parallelization.c - gridsizes[0] = Nx; gridsizes[1] = Ny; gridsizes[2] = Nz; - // compute variables required by gatherv and scatterv - for (i = 0; i < lsize; i++) { - MPI_Cart_coords(comm, i, 3, coord_comm); - // find size of distributed domain over comm - DNx = block_decompose(gridsizes[0], dims[0], coord_comm[0]); - DNy = block_decompose(gridsizes[1], dims[1], coord_comm[1]); - DNz = block_decompose(gridsizes[2], dims[2], coord_comm[2]); - // Here DMVertices [1][3][5] is not the same as they are in parallelization - DMVertices[i][0] = block_decompose_nstart(gridsizes[0], dims[0], coord_comm[0]); - DMVertices[i][1] = DNx; // stores number of nodes instead of coordinates of end nodes - DMVertices[i][2] = block_decompose_nstart(gridsizes[1], dims[1], coord_comm[1]); - DMVertices[i][3] = DNy; // stores number of nodes instead of coordinates of end nodes - DMVertices[i][4] = block_decompose_nstart(gridsizes[2], dims[2], coord_comm[2]); - DMVertices[i][5] = DNz; // stores number of nodes instead of coordinates of end nodes - } - - sdispls[0] = 0; - rdispls[0] = 0; - for (i = 0; i < lsize; i++) { - sendcounts[i] = ncolpp[i] * DMnd; - recvcounts[i] = ncolp * DMVertices[i][1] * DMVertices[i][3] * DMVertices[i][5]; - if (i < lsize - 1) { - sdispls[i+1] = sdispls[i] + sendcounts[i]; - rdispls[i+1] = rdispls[i] + recvcounts[i]; - } - } + sendcounts = (int*) malloc(sizeof(int)*size); + sdispls = (int*) malloc(sizeof(int)*size); + recvcounts = (int*) malloc(sizeof(int)*size); + rdispls = (int*) malloc(sizeof(int)*size); + assert(rhs_loc != NULL && rhs_loc_order != NULL && + sendcounts != NULL && sdispls != NULL && recvcounts != NULL && rdispls != NULL); + + parallel_info_dp2bp(gridsizes, DMnd, ncol, DMVertices, sendcounts, sdispls, recvcounts, rdispls, NULL, 1, comm); /********************************************************************/ +#ifdef DEBUG + t1 = MPI_Wtime(); +#endif MPI_Alltoallv(rhs, sendcounts, sdispls, MPI_DOUBLE, rhs_loc, recvcounts, rdispls, MPI_DOUBLE, comm); +#ifdef DEBUG + t2 = MPI_Wtime(); + pSPARC->Exxtime_comm += (t2-t1); +#endif + // rhs_full needs rearrangement - block_dp_to_cart((void *) rhs_loc, ncolp, DMVertices, rdispls, lsize, + block_dp_to_cart((void *) rhs_loc, ncolp, DMVertices, rdispls, size, Nx, Ny, Nd, (void *) rhs_loc_order, sizeof(double)); free(rhs_loc); - // variable for local result Vi - Vi_loc = (double*) malloc(sizeof(double)* Nd * ncolp); - assert(Vi_loc != NULL); + // variable for local result sol + sol_loc = (double*) malloc(sizeof(double)* Nd * ncolp); + assert(sol_loc != NULL); } else { // if the size of comm is 1, there is no need to scatter and rearrange the results rhs_loc_order = rhs; - Vi_loc = Vi; + sol_loc = sol; } - if (pSPARC->EXXMeth_Flag == 0) { // Solve in Fourier Space - pois_fft(pSPARC, rhs_loc_order, pois_FFT_const, ncolp, Vi_loc); +#ifdef DEBUG + t1 = MPI_Wtime(); +#endif + if (pSPARC->ExxMethod == 0) { + // solve by fft + pois_fft(pSPARC, rhs_loc_order, pois_const, ncolp, sol_loc); } else { - f = malloc(sizeof(double) * ncolp * Nd); - assert(f != NULL); - poisson_RHS_local(pSPARC, rhs_loc_order, f, Nd, ncolp); - pois_linearsolver(pSPARC, f, ncolp, Vi_loc); // Solve in Real Space - free(f); + // solve by kron + pois_kron(pSPARC, rhs_loc_order, pois_const, ncolp, sol_loc); } - - if (lsize > 1) + +#ifdef DEBUG + t2 = MPI_Wtime(); + pSPARC->Exxtime_solver += (t2-t1); +#endif + + if (size > 1) free(rhs_loc_order); - if (lsize > 1) { - Vi_loc_order = (double*) malloc(sizeof(double)* Nd * ncolp); - assert(Vi_loc_order != NULL); + if (size > 1) { + sol_loc_order = (double*) malloc(sizeof(double)* Nd * ncolp); + assert(sol_loc_order != NULL); - // Vi_loc needs rearrangement - cart_to_block_dp((void *) Vi_loc, ncolp, DMVertices, lsize, - Nx, Ny, Nd, (void *) Vi_loc_order, sizeof(double)); + // sol_loc needs rearrangement + cart_to_block_dp((void *) sol_loc, ncolp, DMVertices, size, + Nx, Ny, Nd, (void *) sol_loc_order, sizeof(double)); - MPI_Alltoallv(Vi_loc_order, recvcounts, rdispls, MPI_DOUBLE, - Vi, sendcounts, sdispls, MPI_DOUBLE, comm); +#ifdef DEBUG + t1 = MPI_Wtime(); +#endif + MPI_Alltoallv(sol_loc_order, recvcounts, rdispls, MPI_DOUBLE, + sol, sendcounts, sdispls, MPI_DOUBLE, comm); - free(Vi_loc_order); +#ifdef DEBUG + t2 = MPI_Wtime(); + pSPARC->Exxtime_comm += (t2-t1); +#endif + free(sol_loc_order); } /********************************************************************/ - if (lsize > 1){ - free(Vi_loc); - free(ncolpp); + if (size > 1){ + free(sol_loc); free(sendcounts); free(sdispls); free(recvcounts); free(rdispls); - for (k = 0; k < lsize; k++) - free(DMVertices[k]); free(DMVertices); } } + +void parallel_info_dp2bp(int gridsizes[3], int DMnd, int ncol, + int (*DMVertices)[6], int *sendcounts, int *sdispls, int *recvcounts, int *rdispls, int *kq_shift, int sing_size, MPI_Comm cart_comm) +{ + int rank, size; + MPI_Comm_rank(cart_comm, &rank); + MPI_Comm_size(cart_comm, &size); + + int ncolp = ncol / size + ((rank < ncol % size) ? 1 : 0); + int *ncolpp = (int*) malloc(sizeof(int) * size); + /********************************************************************/ + + // separate equations to different processes in the dmcomm or kptcomm_topo + for (int i = 0; i < size; i++) { + ncolpp[i] = ncol / size + ((i < ncol % size) ? 1 : 0); + } + + if (kq_shift) { + for (int i = 0; i < rank; i++) *kq_shift += ncolpp[i]; + } + + // compute variables required by gatherv and scatterv + for (int i = 0; i < size; i++) { + int dims[3], periods[3], coords[3]; + MPI_Cart_get(cart_comm, 3, dims, periods, coords); + int coord_comm[3]; + MPI_Cart_coords(cart_comm, i, 3, coord_comm); + // find size of distributed domain over comm + int DNx = block_decompose(gridsizes[0], dims[0], coord_comm[0]); + int DNy = block_decompose(gridsizes[1], dims[1], coord_comm[1]); + int DNz = block_decompose(gridsizes[2], dims[2], coord_comm[2]); + // Here DMVertices [1][3][5] is not the same as they are in parallelization + DMVertices[i][0] = block_decompose_nstart(gridsizes[0], dims[0], coord_comm[0]); + DMVertices[i][1] = DNx; // stores number of nodes instead of coordinates of end nodes + DMVertices[i][2] = block_decompose_nstart(gridsizes[1], dims[1], coord_comm[1]); + DMVertices[i][3] = DNy; // stores number of nodes instead of coordinates of end nodes + DMVertices[i][4] = block_decompose_nstart(gridsizes[2], dims[2], coord_comm[2]); + DMVertices[i][5] = DNz; // stores number of nodes instead of coordinates of end nodes + } + + sdispls[0] = 0; + rdispls[0] = 0; + for (int i = 0; i < size; i++) { + sendcounts[i] = ncolpp[i] * DMnd * sing_size; + recvcounts[i] = ncolp * DMVertices[i][1] * DMVertices[i][3] * DMVertices[i][5] * sing_size; + if (i < size - 1) { + sdispls[i+1] = sdispls[i] + sendcounts[i]; + rdispls[i+1] = rdispls[i] + recvcounts[i]; + } + } + + free(ncolpp); +} + + /** - * @brief preprocessing RHS of Poisson's equation depends on the method for Exact Exchange + * @brief Solve Poisson's equation using FFT in Fourier Space + * + * @param rhs complete RHS of poisson's equations without parallelization. + * @param pois_const constant for solving possion's equations + * @param ncol Number of poisson's equations to be solved. + * @param sol complete solutions of poisson's equations without parallelization. + * Note: This function is complete localized. */ -void poisson_RHS_local(SPARC_OBJ *pSPARC, double *rhs, double *f, int Nd, int ncolp) { - if (ncolp == 0) return; - int i; - double *d_cor; - /********************************************************************/ +void pois_kron(SPARC_OBJ *pSPARC, double *rhs, double *pois_const, int ncol, double *sol) +{ + if (ncol == 0) return; + int Nd = pSPARC->Nd; + KRON_LAP* kron_lap = pSPARC->kron_lap_exx[0]; - for (i = 0; i < Nd * ncolp; i++) { - f[i] = rhs[i] * (4.0 * M_PI); // linear solver solves equation -Lap x = 4pi * rhs + if (pSPARC->BC == 1) { + double *rhs_ = (double *) malloc(sizeof(double)*Nd); + double *d_cor = (double *) malloc(sizeof(double)*Nd); + assert(rhs_ != NULL && d_cor != NULL); + int DMVertices[6] = {0, pSPARC->Nx-1, 0, pSPARC->Ny-1, 0, pSPARC->Nz-1}; + + for (int n = 0; n < ncol; n++) { + for (int i = 0; i < Nd; i++) rhs_[i] = -4*M_PI*rhs[i + n*Nd]; + apply_multipole_expansion(pSPARC, pSPARC->MpExp_exx, + pSPARC->Nx, pSPARC->Ny, pSPARC->Nz, pSPARC->Nx, pSPARC->Ny, pSPARC->Nz, DMVertices, rhs_, d_cor, MPI_COMM_SELF); + for (int i = 0; i < Nd; i++) rhs_[i] -= d_cor[i]; + LAP_KRON(kron_lap->Nx, kron_lap->Ny, kron_lap->Nz, kron_lap->Vx, kron_lap->Vy, kron_lap->Vz, + rhs_, kron_lap->inv_eig, sol + n*Nd); + } + free(rhs_); + free(d_cor); + } else { + for (int n = 0; n < ncol; n++) { + LAP_KRON(kron_lap->Nx, kron_lap->Ny, kron_lap->Nz, kron_lap->Vx, kron_lap->Vy, kron_lap->Vz, + rhs + n*Nd, pois_const, sol + n*Nd); + } } - d_cor = (double *)malloc( Nd * ncolp * sizeof(double) ); - assert(d_cor != NULL); - MultipoleExpansion_phi_local(pSPARC, f, d_cor, Nd, ncolp); - for (i = 0; i < Nd * ncolp; i++) f[i] -= d_cor[i]; - free(d_cor); } + /** * @brief Solve Poisson's equation using FFT in Fourier Space * - * @param rhs_loc_order complete RHS of poisson's equations without parallelization. - * @param pois_FFT_const constant for solving possion's equations - * @param ncolp Number of poisson's equations to be solved. - * @param Vi_loc complete solutions of poisson's equations without parallelization. + * @param rhs complete RHS of poisson's equations without parallelization. + * @param pois_const constant for solving possion's equations + * @param ncol Number of poisson's equations to be solved. + * @param sol complete solutions of poisson's equations without parallelization. * Note: This function is complete localized. */ -void pois_fft(SPARC_OBJ *pSPARC, double *rhs_loc_order, double *pois_FFT_const, int ncolp, double *Vi_loc) { - if (ncolp == 0) return; - int i, j, Nd, Nx, Ny, Nz, Ndc; - double _Complex *rhs_bar; - - Nd = pSPARC->Nd; - Nx = pSPARC->Nx; Ny = pSPARC->Ny; Nz = pSPARC->Nz; - Ndc = Nz * Ny * (Nx/2+1); - rhs_bar = (double _Complex*) malloc(sizeof(double _Complex) * Ndc * ncolp); +void pois_fft(SPARC_OBJ *pSPARC, double *rhs, double *pois_const, int ncol, double *sol) { + if (ncol == 0) return; + + int Nd = pSPARC->Nd; + int Nx = pSPARC->Nx, Ny = pSPARC->Ny, Nz = pSPARC->Nz; + int Ndc = Nz * Ny * (Nx/2+1); + double _Complex *rhs_bar = (double _Complex*) malloc(sizeof(double _Complex) * Ndc * ncol); assert(rhs_bar != NULL); - /********************************************************************/ - // FFT #if defined(USE_MKL) MKL_LONG dim_sizes[3] = {Nz, Ny, Nx}; MKL_LONG strides_out[4] = {0, Ny*(Nx/2+1), Nx/2+1, 1}; - - for (i = 0; i < ncolp; i++) - MKL_MDFFT_real(rhs_loc_order + i * Nd, dim_sizes, strides_out, rhs_bar + i * Ndc); #elif defined(USE_FFTW) int dim_sizes[3] = {Nz, Ny, Nx}; - - for (i = 0; i < ncolp; i++) - FFTW_MDFFT_real(dim_sizes, rhs_loc_order + i * Nd, rhs_bar + i * Ndc); + int inembed[3] = {Nz, Ny, Nx}; + int onembed[3] = {Nz, Ny, (Nx/2+1)}; #endif + /********************************************************************/ + // FFT + #if defined(USE_MKL) + MKL_MDFFT_batch_real(rhs, ncol, dim_sizes, Nd, rhs_bar, strides_out, Ndc); + #elif defined(USE_FFTW) + FFTW_MDFFT_batch_real(dim_sizes, ncol, rhs, inembed, Nd, rhs_bar, onembed, Ndc); + #endif - // multiplied by alpha - for (j = 0; j < ncolp; j++) { - for (i = 0; i < Ndc; i++) { - rhs_bar[i + j*Ndc] = creal(rhs_bar[i + j*Ndc]) * pois_FFT_const[i] - + (cimag(rhs_bar[i + j*Ndc]) * pois_FFT_const[i]) * I; + int cnt = 0; + for (int n = 0; n < ncol; n++) { + // multiplied by alpha + for (int i = 0; i < Ndc; i++) { + rhs_bar[cnt] = creal(rhs_bar[cnt]) * pois_const[i] + + (cimag(rhs_bar[cnt]) * pois_const[i]) * I; + cnt++; } } - + // iFFT -#if defined(USE_MKL) - for (i = 0; i < ncolp; i++) - MKL_MDiFFT_real(rhs_bar + i * Ndc, dim_sizes, strides_out, Vi_loc + i * Nd); -#elif defined(USE_FFTW) - for (i = 0; i < ncolp; i++) - FFTW_MDiFFT_real(dim_sizes, rhs_bar + i * Ndc, Vi_loc + i * Nd); -#endif - + #if defined(USE_MKL) + // MKL_MDiFFT_real(rhs_bar, dim_sizes, strides_out, sol + n * Nd); + MKL_MDiFFT_batch_real(rhs_bar, ncol, dim_sizes, Ndc, strides_out, sol, Nd); + #elif defined(USE_FFTW) + // FFTW_MDiFFT_real(dim_sizes, rhs_bar, sol + n * Nd); + FFTW_MDiFFT_batch_real(dim_sizes, ncol, rhs_bar, onembed, Ndc, sol, inembed, Nd); + #endif free(rhs_bar); } - -/** - * @brief Solve Poisson's equation using linear solver (e.g. CG) in Real Space - */ -void pois_linearsolver(SPARC_OBJ *pSPARC, double *rhs_loc_order, int ncolp, double *Vi_loc) { - if (ncolp == 0) return; - int i, Nd; - int dims[3] = {1,1,1}, periods[3] = {0,0,0}, DMVertices[6]; - MPI_Comm self_topo; - Nd = pSPARC->Nd; - DMVertices[0] = 0; - DMVertices[2] = 0; - DMVertices[4] = 0; - DMVertices[1] = pSPARC->Nx - 1; - DMVertices[3] = pSPARC->Ny - 1; - DMVertices[5] = pSPARC->Nz - 1; - /********************************************************************/ - - // Create a communicator for each single processor - MPI_Cart_create(MPI_COMM_SELF, 3, dims, periods, 0, &self_topo); // 0 is to reorder rank - - void (*Ax)(const SPARC_OBJ *, const int, const int *, const int, const double, double *, const int, double *, const int, MPI_Comm) = Lap_vec_mult; // Lap_vec_mult is defined in lapVecRoutines.c - - for (i = 0; i < ncolp*Nd; i++) Vi_loc[i] = 0; // TODO: use better initial guess - - for (i = 0; i < ncolp; i++) - CG(pSPARC, Ax, Nd, DMVertices, Vi_loc + i*Nd, - rhs_loc_order + i*Nd, 1e-8, pSPARC->MAXIT_POISSON, self_topo); - - MPI_Comm_free(&self_topo); -} - - -/** - * @brief preprocessing RHS of Poisson's equation by multipole expansion on single process - */ -void MultipoleExpansion_phi_local(SPARC_OBJ *pSPARC, double *f, double *d_cor, int Nd, int ncolp) { -#define d_cor(i,j,k,n) d_cor[(n)*Nd+(k)*Nx*Ny+(j)*Nx+(i)] -#define phi(i,j,k,n) phi[(n)*nd_phi+(k)*nx_phi*ny_phi+(j)*nx_phi+(i)] - - int LMAX = 6, l, m, n, i, j, k, p, count, index, Q_len, Nx, Ny, Nz, - FDn, nbr_i, is, ie, js, je, - ks, ke, is_phi, ie_phi, js_phi, je_phi, - ks_phi, ke_phi, nx_phi, ny_phi, nz_phi, nd_phi, i_phi, j_phi, k_phi, - DMCorVert[6][6]; - double *Qlm, Lx, Ly, Lz, *r_pos_x, *r_pos_y, *r_pos_z, *r_pos_r, *r_pow_l, - *Ylm, *phi, x, y, z, r, x2, y2, z2; - - FDn = pSPARC->order / 2; - - Lx = pSPARC->range_x; - Ly = pSPARC->range_y; - Lz = pSPARC->range_z; - Nx = pSPARC->Nx; - Ny = pSPARC->Ny; - Nz = pSPARC->Nz; - /********************************************************************/ - - /* find multipole moments Qlm */ - r_pos_x = (double *)malloc( sizeof(double) * Nd ); - r_pos_y = (double *)malloc( sizeof(double) * Nd ); - r_pos_z = (double *)malloc( sizeof(double) * Nd ); - r_pos_r = (double *)malloc( sizeof(double) * Nd ); - assert(r_pos_x != NULL && r_pos_y != NULL && - r_pos_z != NULL && r_pos_r != NULL); - - // find distance between the center of the domain and finite-difference grids - count = 0; - for (k = 0; k < Nz; k++) { - z = k * pSPARC->delta_z - Lz/2.0; - z2 = z * z; - for (j = 0; j < Ny; j++) { - y = j * pSPARC->delta_y - Ly/2.0; - y2 = y * y; - for (i = 0; i < Nx; i++) { - x = i * pSPARC->delta_x - Lx/2.0; - x2 = x * x; - r_pos_x[count] = x; - r_pos_y[count] = y; - r_pos_z[count] = z; - r_pos_r[count] = sqrt(x2 + y2 + z2); - count++; - } - } - } - - Ylm = (double *)malloc( sizeof(double) * Nd ); - Q_len = (LMAX+1)*(LMAX+1); - Qlm = (double *)calloc( Q_len * ncolp, sizeof(double) ); - r_pow_l = (double *)malloc( sizeof(double) * Nd ); - assert(Ylm != NULL && Qlm != NULL && r_pow_l != NULL); - - for (i = 0; i < Nd; i++) r_pow_l[i] = 1.0; // init to 1 - index = 0; - for (l = 0; l <= LMAX; l++) { - // find r^l - if (l) { - for (i = 0; i < Nd; i++) r_pow_l[i] *= r_pos_r[i]; - } - for (m = -l; m <= l; m++) { - RealSphericalHarmonic(Nd, r_pos_x, r_pos_y, r_pos_z, r_pos_r, l, m, Ylm); - for (j = 0; j < ncolp; j++) { - Qlm[index + j * Q_len] = 0.0; - for (i = 0; i < Nd; i++) - Qlm[index + j * Q_len] += r_pow_l[i] * f[i + j * Nd] * Ylm[i]; - Qlm[index + j * Q_len] *= pSPARC->dV; - } - index++; - } - } - free(r_pos_x); free(r_pos_y); free(r_pos_z); free(r_pos_r); free(Ylm); free(r_pow_l); - - - /* find "charge correction" (boudary correction) */ - // define the “correction domain” which contributes to the charge correction. i.e. 0 to FDn-1 and - // nx-FDn nx-1 in each direction. - DMCorVert[0][0]=0; DMCorVert[0][1]=FDn-1; DMCorVert[0][2]=0; DMCorVert[0][3]=Ny-1; DMCorVert[0][4]=0; DMCorVert[0][5]=Nz-1; - DMCorVert[1][0]=Nx-FDn; DMCorVert[1][1]=Nx-1; DMCorVert[1][2]=0; DMCorVert[1][3]=Ny-1; DMCorVert[1][4]=0; DMCorVert[1][5]=Nz-1; - DMCorVert[2][0]=0; DMCorVert[2][1]=Nx-1; DMCorVert[2][2]=0; DMCorVert[2][3]=FDn-1; DMCorVert[2][4]=0; DMCorVert[2][5]=Nz-1; - DMCorVert[3][0]=0; DMCorVert[3][1]=Nx-1; DMCorVert[3][2]=Ny-FDn; DMCorVert[3][3]=Ny-1; DMCorVert[3][4]=0; DMCorVert[3][5]=Nz-1; - DMCorVert[4][0]=0; DMCorVert[4][1]=Nx-1; DMCorVert[4][2]=0; DMCorVert[4][3]=Ny-1; DMCorVert[4][4]=0; DMCorVert[4][5]=FDn-1; - DMCorVert[5][0]=0; DMCorVert[5][1]=Nx-1; DMCorVert[5][2]=0; DMCorVert[5][3]=Ny-1; DMCorVert[5][4]=Nz-FDn; DMCorVert[5][5]=Nz-1; - - for (i = 0; i < Nd*ncolp; i++) d_cor[i] = 0.0; // init correction to 0 - - // find correction contribution from each side - for (nbr_i = 0; nbr_i < 6; nbr_i++) { - is = DMCorVert[nbr_i][0]; - ie = DMCorVert[nbr_i][1]; - js = DMCorVert[nbr_i][2]; - je = DMCorVert[nbr_i][3]; - ks = DMCorVert[nbr_i][4]; - ke = DMCorVert[nbr_i][5]; - - // find the region of phi that have contribution to the correction domain - is_phi = is; ie_phi = ie; - js_phi = js; je_phi = je; - ks_phi = ks; ke_phi = ke; - switch (nbr_i) { - case 0: - is_phi = is - FDn; ie_phi = -1; break; - case 1: - is_phi = Nx; ie_phi = ie + FDn; break; - case 2: - js_phi = js - FDn; je_phi = -1; break; - case 3: - js_phi = Ny; je_phi = je + FDn; break; - case 4: - ks_phi = ks - FDn; ke_phi = -1; break; - case 5: - ks_phi = Nz; ke_phi = ke + FDn; break; - } - - nx_phi = ie_phi - is_phi + 1; - ny_phi = je_phi - js_phi + 1; - nz_phi = ke_phi - ks_phi + 1; - nd_phi = nx_phi * ny_phi * nz_phi; - - // calculate electrostatic potential "phi" inside - phi = (double *)calloc( nd_phi * ncolp, sizeof(double) ); - Ylm = (double *)malloc( sizeof(double) * nd_phi ); - r_pos_x = (double *)malloc( sizeof(double) * nd_phi ); - r_pos_y = (double *)malloc( sizeof(double) * nd_phi ); - r_pos_z = (double *)malloc( sizeof(double) * nd_phi ); - r_pos_r = (double *)malloc( sizeof(double) * nd_phi ); - r_pow_l = (double *)malloc( sizeof(double) * nd_phi ); - assert(phi != NULL && Ylm != NULL && r_pos_x != NULL && r_pos_y != NULL - && r_pos_z != NULL && r_pos_r != NULL && r_pow_l != NULL); - - count = 0; - for (k = 0; k < nz_phi; k++) { - z = (k + ks_phi) * pSPARC->delta_z - Lz*0.5; - for (j = 0; j < ny_phi; j++) { - y = (j + js_phi) * pSPARC->delta_y - Ly*0.5; - for (i = 0; i < nx_phi; i++) { - x = (i + is_phi) * pSPARC->delta_x - Lx*0.5; - r = sqrt(x * x + y * y + z * z); - r_pos_x[count] = x; - r_pos_y[count] = y; - r_pos_z[count] = z; - r_pos_r[count] = r; - count++; - } - } - } - - for (i = 0; i < nd_phi; i++) r_pow_l[i] = 1.0; // init r_pow_l to 1 - index = 0; - for (l = 0; l <= LMAX; l++) { - // find r^(l+1) - for (i = 0; i < nd_phi; i++) r_pow_l[i] *= r_pos_r[i]; - for (m = -l; m <= l; m++) { - RealSphericalHarmonic(nd_phi, r_pos_x, r_pos_y, r_pos_z, r_pos_r, l, m, Ylm); - for (j = 0; j < ncolp; j++) { - for (i = 0; i < nd_phi; i++) - phi[i + j* nd_phi] += 1.0 / ((2*l+1) * r_pow_l[i]) * Ylm[i] * Qlm[index + j * Q_len]; - } - index++; - } - } - free(Ylm); free(r_pos_x); free(r_pos_y); free(r_pos_z); free(r_pos_r); free(r_pow_l); - - // calculate the correction "d_cor" - for (n = 0; n < ncolp; n++) { - for (k = ks; k <= ke; k++) { - k_phi = k - ks_phi; - for (j = js; j <= je; j++) { - j_phi = j - js_phi; - for (i = is; i <= ie; i++) { - i_phi = i - is_phi; - for (p = 1; p <= FDn; p++) { - switch (nbr_i) { - case 0: - if ((i-p) < 0) - d_cor(i,j,k,n) -= pSPARC->D2_stencil_coeffs_x[p] * phi(i_phi-p,j_phi,k_phi,n); - break; - case 1: - if ((i+p) >= Nx) - d_cor(i,j,k,n) -= pSPARC->D2_stencil_coeffs_x[p] * phi(i_phi+p,j_phi,k_phi,n); - break; - case 2: - if ((j-p) < 0) - d_cor(i,j,k,n) -= pSPARC->D2_stencil_coeffs_y[p] * phi(i_phi,j_phi-p,k_phi,n); - break; - case 3: - if ((j+p) >= Ny) - d_cor(i,j,k,n) -= pSPARC->D2_stencil_coeffs_y[p] * phi(i_phi,j_phi+p,k_phi,n); - break; - case 4: - if ((k-p) < 0) - d_cor(i,j,k,n) -= pSPARC->D2_stencil_coeffs_z[p] * phi(i_phi,j_phi,k_phi-p,n); - break; - case 5: - if ((k+p) >= Nz) - d_cor(i,j,k,n) -= pSPARC->D2_stencil_coeffs_z[p] * phi(i_phi,j_phi,k_phi+p,n); - break; - } - } - } - } - } - } - - free(phi); - } - free(Qlm); - -#undef d_cor -#undef phi -} - /** * @brief Gather psi_outers in other bandcomms * @@ -1104,7 +976,7 @@ void gather_psi_occ_outer(SPARC_OBJ *pSPARC, double *psi_outer, double *occ_oute for (i = 0; i < NsNsp; i++) occ_outer[i] = pSPARC->occ[i]; /********************************************************************/ - if (pSPARC->flag_kpttopo_dm && pSPARC->ACEFlag == 0) { + if (pSPARC->flag_kpttopo_dm && pSPARC->ExxAcc == 0) { int rank_kptcomm_topo; MPI_Comm_rank(pSPARC->kptcomm_topo, &rank_kptcomm_topo); if (pSPARC->flag_kpttopo_dm_type == 1) { @@ -1176,7 +1048,7 @@ void allocate_ACE(SPARC_OBJ *pSPARC) { pSPARC->Nstates_occ_list[spn_i] = Nstates_occ_temp; Nstates_occ = max(Nstates_occ, Nstates_occ_temp); } - Nstates_occ += pSPARC->EXXACEVal_state; + Nstates_occ += pSPARC->EeeAceValState; Nstates_occ = min(Nstates_occ, pSPARC->Nstates); // Ensure Nstates_occ is less or equal to Nstates // Note: occupations are only correct in dmcomm. @@ -1216,47 +1088,9 @@ void allocate_ACE(SPARC_OBJ *pSPARC) { else { pSPARC->Nband_bandcomm_M = min(pSPARC->Nband_bandcomm, Nstates_occ - pSPARC->band_start_indx); } - -#if defined(USE_MKL) || defined(USE_SCALAPACK) - // create SCALAPACK information for ACE operator - int nprow, npcol, myrow, mycol; - // get coord of each process in original context - Cblacs_gridinfo( pSPARC->ictxt_blacs, &nprow, &npcol, &myrow, &mycol ); - int ZERO = 0, mb, nb, llda, info; - - mb = max(1, Nstates_occ); - nb = mb; - // nb = (pSPARC->Nstates - 1) / pSPARC->npband + 1; // equal to ceil(Nstates/npband), for int only - // set up descriptor for storage of orbitals in ictxt_blacs (original) - llda = mb; - if (pSPARC->bandcomm_index != -1 && pSPARC->dmcomm != MPI_COMM_NULL) { - descinit_(pSPARC->desc_M, &Nstates_occ, &Nstates_occ, - &mb, &nb, &ZERO, &ZERO, &pSPARC->ictxt_blacs, &llda, &info); - pSPARC->nrows_M = numroc_( &Nstates_occ, &mb, &myrow, &ZERO, &nprow); - pSPARC->ncols_M = numroc_( &Nstates_occ, &nb, &mycol, &ZERO, &npcol); - } else { - for (i = 0; i < 9; i++) - pSPARC->desc_M[i] = -1; - pSPARC->nrows_M = pSPARC->ncols_M = 0; - } - - // descriptor for Xi - mb = max(1, DMnd); - nb = (pSPARC->Nstates - 1) / pSPARC->npband + 1; // equal to ceil(Nstates/npband), for int only - // set up descriptor for storage of orbitals in ictxt_blacs (original) - llda = max(1, DMndsp); - if (pSPARC->bandcomm_index != -1 && pSPARC->dmcomm != MPI_COMM_NULL) { - descinit_(pSPARC->desc_Xi, &DMnd, &Nstates_occ, - &mb, &nb, &ZERO, &ZERO, &pSPARC->ictxt_blacs, &llda, &info); - } else { - for (i = 0; i < 9; i++) - pSPARC->desc_Xi[i] = -1; - } -#endif } - /** * @brief Create ACE operator in dmcomm * @@ -1264,36 +1098,71 @@ void allocate_ACE(SPARC_OBJ *pSPARC) { * Due to the symmetry of ACE operator, only half Poisson's * equations need to be solved. */ -void ACE_operator(SPARC_OBJ *pSPARC, double *psi, double *occ, double *Xi) +void ACE_operator(SPARC_OBJ *pSPARC, double *psi, double *occ, double *Xi) { - int i, rank, nproc_dmcomm, Nband_M, DMnd, DMndsp, ONE = 1, Nstates_occ; - double *M, t1, t2, *Xi_, *psi_storage1, *psi_storage2, t_comm; - /******************************************************************************/ +#ifdef DEBUG + int rank; + MPI_Comm_rank(MPI_COMM_WORLD, &rank); + double t1, t2; + t1 = MPI_Wtime(); +#endif +#ifdef ACCELGT + if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->spin_typ <= 1) + { + ACCEL_solving_for_Xi(pSPARC, psi, occ, Xi); + } else +#endif + { + solving_for_Xi(pSPARC, psi, occ, Xi); + } + +#ifdef DEBUG + t2 = MPI_Wtime(); + if(!rank) + printf("solving_for_Xi took: %.3f ms\n", (t2-t1)*1e3); + t1 = MPI_Wtime(); +#endif + + calculate_ACE_operator(pSPARC, psi, Xi); + +#ifdef DEBUG + t2 = MPI_Wtime(); + if(!rank) + printf("calculate_ACE_operator took: %.3f ms\n", (t2-t1)*1e3); +#endif +} + + +void solving_for_Xi(SPARC_OBJ *pSPARC, double *psi, double *occ, double *Xi) +{ if (pSPARC->spincomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; + int rank, nproc_dmcomm; MPI_Comm_rank(MPI_COMM_WORLD, &rank); MPI_Comm_size(pSPARC->dmcomm, &nproc_dmcomm); - Nband_M = pSPARC->Nband_bandcomm_M; - DMnd = pSPARC->Nd_d_dmcomm; - DMndsp = DMnd * pSPARC->Nspinor_spincomm; - Nstates_occ = pSPARC->Nstates_occ; + int Nband_M = pSPARC->Nband_bandcomm_M; + int DMnd = pSPARC->Nd_d_dmcomm; + int DMndsp = DMnd * pSPARC->Nspinor_spincomm; + int Nstates_occ = pSPARC->Nstates_occ; memset(Xi, 0, sizeof(double) * Nstates_occ*DMndsp); // if Nband==0 here, Xi_ won't be used anyway - Xi_ = Xi + pSPARC->band_start_indx * DMndsp; + double *Xi_ = Xi + pSPARC->band_start_indx * DMndsp; int nproc_blacscomm = pSPARC->npband; int reps = (nproc_blacscomm == 1) ? 0 : ((nproc_blacscomm - 2) / 2 + 1); // ceil((nproc_blacscomm-1)/2) int Nband_max = (pSPARC->Nstates - 1) / pSPARC->npband + 1; MPI_Request reqs[2]; + double *psi_storage1, *psi_storage2; psi_storage1 = psi_storage2 = NULL; if (reps > 0) { - psi_storage1 = (double *) calloc(sizeof(double), DMnd * Nband_max); - psi_storage2 = (double *) calloc(sizeof(double), DMnd * Nband_max); + psi_storage1 = (double *) malloc(sizeof(double) * DMnd * Nband_max); + psi_storage2 = (double *) malloc(sizeof(double) * DMnd * Nband_max); } + double t1, t2, t_comm; t_comm = 0; for (int spinor = 0; spinor < pSPARC->Nspinor_spincomm; spinor++) { // in case of hydrogen @@ -1318,7 +1187,9 @@ void ACE_operator(SPARC_OBJ *pSPARC, double *psi, double *occ, double *Xi) solve_half_local_poissons_equation_apply2Xi(pSPARC, Nband_M, psi + spinor*DMnd, DMndsp, occ_, Xi_ + spinor*DMnd, DMndsp); } else { t1 = MPI_Wtime(); - MPI_Waitall(2, reqs, MPI_STATUSES_IGNORE); + int res = MPI_Waitall(2, reqs, MPI_STATUSES_IGNORE); + assert(res == MPI_SUCCESS); + double *sendbuff = (rep%2==1) ? psi_storage1 : psi_storage2; double *recvbuff = (rep%2==1) ? psi_storage2 : psi_storage1; if (rep != reps) { @@ -1338,6 +1209,7 @@ void ACE_operator(SPARC_OBJ *pSPARC, double *psi, double *occ, double *Xi) #ifdef DEBUG if (!rank) printf("transferring orbitals in rotation wise took %.3f ms\n", t_comm*1e3); #endif + pSPARC->Exxtime_cyc += t_comm; if (reps > 0) { free(psi_storage1); @@ -1346,110 +1218,127 @@ void ACE_operator(SPARC_OBJ *pSPARC, double *psi, double *occ, double *Xi) // Allreduce is unstable in valgrind test if (nproc_blacscomm > 1) { - MPI_Request req; - MPI_Status sta; - MPI_Iallreduce(MPI_IN_PLACE, Xi, DMndsp*Nstates_occ, MPI_DOUBLE, MPI_SUM, pSPARC->blacscomm, &req); - MPI_Wait(&req, &sta); + int res = MPI_Allreduce_overload(MPI_IN_PLACE, Xi, DMndsp*Nstates_occ, MPI_DOUBLE, MPI_SUM, pSPARC->blacscomm); + if (res != MPI_SUCCESS) { + printf("ERROR: OOM in MPI_Allreduce_overload!\n"); + exit(EXIT_FAILURE); + } } +} - /******************************************************************************/ - double alpha = 1.0, beta = 0.0; - int nrows_M = pSPARC->nrows_M; - int ncols_M = pSPARC->ncols_M; - M = (double *) malloc(nrows_M * ncols_M * sizeof(double)); - assert(M != NULL); +void calculate_ACE_operator(SPARC_OBJ *pSPARC, double *psi, double *Xi) +{ + if (pSPARC->spincomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; + int rank, rank_dmcomm; + MPI_Comm_rank(MPI_COMM_WORLD, &rank); + MPI_Comm_rank(pSPARC->dmcomm, &rank_dmcomm); - t1 = MPI_Wtime(); + int DMnd = pSPARC->Nd_d_dmcomm; + int DMndsp = DMnd * pSPARC->Nspinor_spincomm; + int Nstates_occ = pSPARC->Nstates_occ; + double *M = (double *) malloc(Nstates_occ*Nstates_occ* sizeof(double)); + assert(M != NULL); + + double t1, t2; for (int spinor = 0; spinor < pSPARC->Nspinor_spincomm; spinor ++ ) { + // memset(M, 0, Nstates_occ*Nstates_occ* sizeof(double)); + // in case of hydrogen if (pSPARC->Nstates_occ_list[min(spinor, pSPARC->Nspin_spincomm)] == 0) continue; - #if defined(USE_MKL) || defined(USE_SCALAPACK) - // perform matrix multiplication psi' * W using ScaLAPACK routines - pdgemm_("T", "N", &Nstates_occ, &Nstates_occ, &DMnd, &alpha, - psi + spinor*DMnd, &ONE, &ONE, pSPARC->desc_Xi, Xi_ + spinor*DMnd, - &ONE, &ONE, pSPARC->desc_Xi, &beta, M, &ONE, &ONE, - pSPARC->desc_M); - #else // #if defined(USE_MKL) || defined(USE_SCALAPACK) - // add the implementation without SCALAPACK - exit(255); - #endif // #if defined(USE_MKL) || defined(USE_SCALAPACK) - - if (nproc_dmcomm > 1) { - // sum over all processors in dmcomm - MPI_Allreduce(MPI_IN_PLACE, M, nrows_M*ncols_M, - MPI_DOUBLE, MPI_SUM, pSPARC->dmcomm); + t1 = MPI_Wtime(); + #ifdef ACCELGT + if (pSPARC->useACCEL == 1) { + ACCEL_DGEMM( CblasColMajor, CblasTrans, CblasNoTrans, Nstates_occ, pSPARC->Nband_bandcomm_M, DMnd, + 1.0, Xi + spinor*DMnd, DMndsp, psi + spinor*DMnd, DMndsp, + 0.0, M + pSPARC->band_start_indx*Nstates_occ, Nstates_occ); + } else + #endif // ACCELGT + { + cblas_dgemm( CblasColMajor, CblasTrans, CblasNoTrans, Nstates_occ, pSPARC->Nband_bandcomm_M, DMnd, + 1.0, Xi + spinor*DMnd, DMndsp, psi + spinor*DMnd, DMndsp, + 0.0, M + pSPARC->band_start_indx*Nstates_occ, Nstates_occ); } - + + if (pSPARC->npNd > 1) { + MPI_Allreduce(MPI_IN_PLACE, M + pSPARC->band_start_indx*Nstates_occ, + Nstates_occ*pSPARC->Nband_bandcomm_M, MPI_DOUBLE, MPI_SUM, pSPARC->dmcomm); + } + gather_blacscomm(pSPARC, Nstates_occ, Nstates_occ, M); + t2 = MPI_Wtime(); - #ifdef DEBUG + #ifdef DEBUG if(!rank && !spinor) printf("rank = %2d, finding M = psi'* W took %.3f ms\n",rank,(t2-t1)*1e3); - #endif + #endif // perform Cholesky Factorization on -M // M = chol(-M), upper triangular matrix - for (i = 0; i < nrows_M*ncols_M; i++) M[i] = -1.0 * M[i]; - - t1 = MPI_Wtime(); int info = 0; - if (nrows_M*ncols_M > 0) { - info = LAPACKE_dpotrf (LAPACK_COL_MAJOR, 'U', Nstates_occ, M, Nstates_occ); + if (rank_dmcomm == 0) { + for (int i = 0; i < Nstates_occ*Nstates_occ; i++) M[i] = -1.0 * M[i]; + + #ifdef ACCELGT + if (pSPARC->useACCEL == 1) { + info = DPOTRF(LAPACK_COL_MAJOR, 'U', Nstates_occ, M, Nstates_occ); + } else + #endif // ACCELGT + { + info = LAPACKE_dpotrf (LAPACK_COL_MAJOR, 'U', Nstates_occ, M, Nstates_occ); + } + } + + if (pSPARC->npNd > 1) { + MPI_Bcast(M, Nstates_occ*Nstates_occ, MPI_DOUBLE, 0, pSPARC->dmcomm); } - - t2 = MPI_Wtime(); - #ifdef DEBUG - if (!rank && !spinor) - printf("==Cholesky Factorization: " - "info = %d, computing Cholesky Factorization using LAPACKE_dpotrf: %.3f ms\n", - info, (t2 - t1)*1e3); - #else - (void) info; // suppress unused var warning - #endif - // Xi = WM^(-1) t1 = MPI_Wtime(); - #if defined(USE_MKL) || defined(USE_SCALAPACK) - pdtrsm_("R", "U", "N", "N", &DMnd, &Nstates_occ, &alpha, - M, &ONE, &ONE, pSPARC->desc_M, - Xi_ + spinor*DMnd, &ONE, &ONE, pSPARC->desc_Xi); - #else // #if defined(USE_MKL) || defined(USE_SCALAPACK) - // add the implementation without SCALAPACK - exit(255); - #endif // #if defined(USE_MKL) || defined(USE_SCALAPACK) + #ifdef DEBUG + if (!rank && !spinor) + printf("==Cholesky Factorization: " + "info = %d, computing Cholesky Factorization using dpotrf: %.3f ms\n", + info, (t1 - t2)*1e3); + #endif + #ifdef ACCELGT + if (pSPARC->useACCEL == 1) { + ACCEL_DTRSM(CblasColMajor, CblasRight, CblasUpper, + CblasNoTrans, CblasNonUnit, DMnd, Nstates_occ, 1.0, M, Nstates_occ, Xi + spinor*DMnd, DMndsp); + + } else + #endif // ACCELGT + { + cblas_dtrsm(CblasColMajor, CblasRight, CblasUpper, + CblasNoTrans, CblasNonUnit, DMnd, Nstates_occ, 1.0, M, Nstates_occ, Xi + spinor*DMnd, DMndsp); + } t2 = MPI_Wtime(); - #ifdef DEBUG + #ifdef DEBUG if (!rank && !spinor) printf("==Triangular matrix equation: " - "Solving triangular matrix equation using cblas_dtrsm: %.3f ms\n", (t2 - t1)*1e3); - #endif + "Solving triangular matrix equation using dtrsm: %.3f ms\n", (t2 - t1)*1e3); + #endif } - free(M); - - // gather all columns of Xi - gather_blacscomm(pSPARC, DMndsp, Nstates_occ, Xi); } + /** * @brief Solve half of poissons equation locally and apply to Xi */ void solve_half_local_poissons_equation_apply2Xi(SPARC_OBJ *pSPARC, int ncol, double *psi, int ldp, double *occ, double *Xi, int ldxi) { - int i, j, k, rank, dims[3], Nband, DMnd; + int i, j, k, rank, Nband, DMnd; int *rhs_list_i, *rhs_list_j, num_rhs, count, loop, batch_num_rhs, NL, base; - double occ_i, occ_j, *rhs, *Vi; + double occ_i, occ_j, *rhs, *sol; #ifdef DEBUG - double t1, t2; + double t1, t2, tt1, tt2; #endif /******************************************************************************/ MPI_Comm_rank(MPI_COMM_WORLD, &rank); - DMnd = pSPARC->Nd_d_dmcomm; - dims[0] = pSPARC->npNdx; dims[1] = pSPARC->npNdy; dims[2] = pSPARC->npNdz; + DMnd = pSPARC->Nd_d_dmcomm; Nband = pSPARC->Nband_bandcomm; if (ncol == 0) return; @@ -1468,61 +1357,81 @@ void solve_half_local_poissons_equation_apply2Xi(SPARC_OBJ *pSPARC, int ncol, do } } num_rhs = count; + if (num_rhs == 0) { + free(rhs_list_i); + free(rhs_list_j); + return; + } - #ifdef DEBUG +#ifdef DEBUG t1 = MPI_Wtime(); - #endif - if (num_rhs > 0) { - batch_num_rhs = pSPARC->EXXMem_batch == 0 ? - num_rhs : pSPARC->EXXMem_batch * pSPARC->npNd; - - NL = (num_rhs - 1) / batch_num_rhs + 1; // number of loops required - rhs = (double *)malloc(sizeof(double) * DMnd * batch_num_rhs); // right hand sides of Poisson's equation - Vi = (double *)malloc(sizeof(double) * DMnd * batch_num_rhs); // the solution for each rhs - assert(rhs != NULL && Vi != NULL); +#endif + + batch_num_rhs = pSPARC->ExxMemBatch == 0 ? + num_rhs : pSPARC->ExxMemBatch * pSPARC->npNd; + + NL = (num_rhs - 1) / batch_num_rhs + 1; // number of loops required + rhs = (double *)malloc(sizeof(double) * DMnd * batch_num_rhs); // right hand sides of Poisson's equation + sol = (double *)malloc(sizeof(double) * DMnd * batch_num_rhs); // the solution for each rhs + assert(rhs != NULL && sol != NULL); - /*************** Solve all Poisson's equation and find M ****************/ - for (loop = 0; loop < NL; loop ++) { - base = batch_num_rhs*loop; - for (count = batch_num_rhs*loop; count < min(batch_num_rhs*(loop+1),num_rhs); count++) { - i = rhs_list_i[count]; - j = rhs_list_j[count]; - for (k = 0; k < DMnd; k++) { - rhs[k + (count-base)*DMnd] = psi[k + j*ldp] * psi[k + i*ldp]; - } + /*************** Solve all Poisson's equation and find M ****************/ + for (loop = 0; loop < NL; loop ++) { + + #ifdef DEBUG + tt1 = MPI_Wtime(); + #endif + base = batch_num_rhs*loop; + for (count = batch_num_rhs*loop; count < min(batch_num_rhs*(loop+1),num_rhs); count++) { + i = rhs_list_i[count]; + j = rhs_list_j[count]; + for (k = 0; k < DMnd; k++) { + rhs[k + (count-base)*DMnd] = psi[k + j*ldp] * psi[k + i*ldp]; } - - poissonSolve(pSPARC, rhs, pSPARC->pois_FFT_const, count-base, DMnd, dims, Vi, pSPARC->dmcomm); + } + #ifdef DEBUG + tt2 = MPI_Wtime(); + pSPARC->Exxtime_rhs += (tt2-tt1); + #endif - for (count = batch_num_rhs*loop; count < min(batch_num_rhs*(loop+1),num_rhs); count++) { - i = rhs_list_i[count]; - j = rhs_list_j[count]; - - occ_i = occ[i + pSPARC->band_start_indx]; - occ_j = occ[j + pSPARC->band_start_indx]; + poissonSolve(pSPARC, rhs, pSPARC->pois_const, count-base, DMnd, sol, pSPARC->dmcomm); - for (k = 0; k < DMnd; k++) { - Xi[k + i*ldxi] -= occ_j * psi[k + j*ldp] * Vi[k + (count-base)*DMnd] / pSPARC->dV; - } + #ifdef DEBUG + tt1 = MPI_Wtime(); + #endif - if (i != j && occ_i > 1e-6) { - for (k = 0; k < DMnd; k++) { - Xi[k + j*ldxi] -= occ_i * psi[k + i*ldp] * Vi[k + (count-base)*DMnd] / pSPARC->dV; - } + for (count = batch_num_rhs*loop; count < min(batch_num_rhs*(loop+1),num_rhs); count++) { + i = rhs_list_i[count]; + j = rhs_list_j[count]; + + occ_i = occ[i + pSPARC->band_start_indx]; + occ_j = occ[j + pSPARC->band_start_indx]; + + for (k = 0; k < DMnd; k++) { + Xi[k + i*ldxi] -= occ_j * psi[k + j*ldp] * sol[k + (count-base)*DMnd] / pSPARC->dV; + } + + if (i != j && occ_i > 1e-6) { + for (k = 0; k < DMnd; k++) { + Xi[k + j*ldxi] -= occ_i * psi[k + i*ldp] * sol[k + (count-base)*DMnd] / pSPARC->dV; } } } - free(rhs); - free(Vi); + #ifdef DEBUG + tt2 = MPI_Wtime(); + pSPARC->Exxtime_rhs += (tt2-tt1); + #endif } + free(rhs); + free(sol); free(rhs_list_i); free(rhs_list_j); - - #ifdef DEBUG + +#ifdef DEBUG t2 = MPI_Wtime(); if(!rank) printf("rank = %2d, solving Poisson's equations took %.3f ms\n",rank,(t2-t1)*1e3); - #endif +#endif } /** @@ -1576,12 +1485,12 @@ void solve_allpair_poissons_equation_apply2Xi( int reps = (size - 2) / 2 + 1; if (size%2 == 0 && rank >= size/2 && shift == reps) return; - int i, j, k, nproc_dmcomm, Ns, dims[3], DMnd; + int i, j, k, nproc_dmcomm, Ns, DMnd; int *rhs_list_i, *rhs_list_j, num_rhs, count, loop, batch_num_rhs, NL, base; - double occ_i, occ_j, *rhs, *Vi, *Xi_l, *Xi_r; + double occ_i, occ_j, *rhs, *sol, *Xi_l, *Xi_r; #ifdef DEBUG - double t1, t2; + double t1, t2, tt1, tt2; #endif /******************************************************************************/ @@ -1589,8 +1498,7 @@ void solve_allpair_poissons_equation_apply2Xi( if (ncol == 0) return; MPI_Comm_size(pSPARC->dmcomm, &nproc_dmcomm); DMnd = pSPARC->Nd_d_dmcomm; - Ns = pSPARC->Nstates; - dims[0] = pSPARC->npNdx; dims[1] = pSPARC->npNdy; dims[2] = pSPARC->npNdz; + Ns = pSPARC->Nstates; int source = (rank-shift+size)%size; int NB = (Ns - 1) / pSPARC->npband + 1; // this is equal to ceil(Nstates/npband), for int inputs only @@ -1618,20 +1526,26 @@ void solve_allpair_poissons_equation_apply2Xi( Xi_l = Xi + pSPARC->band_start_indx * ldxi; Xi_r = Xi + band_start_indx_source * ldxi; - #ifdef DEBUG +#ifdef DEBUG t1 = MPI_Wtime(); - #endif +#endif + if (num_rhs > 0) { - batch_num_rhs = pSPARC->EXXMem_batch == 0 ? - num_rhs : pSPARC->EXXMem_batch * nproc_dmcomm; + batch_num_rhs = pSPARC->ExxMemBatch == 0 ? + num_rhs : pSPARC->ExxMemBatch * nproc_dmcomm; NL = (num_rhs - 1) / batch_num_rhs + 1; // number of loops required rhs = (double *)malloc(sizeof(double) * DMnd * batch_num_rhs); // right hand sides of Poisson's equation - Vi = (double *)malloc(sizeof(double) * DMnd * batch_num_rhs); // the solution for each rhs - assert(rhs != NULL && Vi != NULL); + sol = (double *)malloc(sizeof(double) * DMnd * batch_num_rhs); // the solution for each rhs + assert(rhs != NULL && sol != NULL); /*************** Solve all Poisson's equation and find M ****************/ for (loop = 0; loop < NL; loop ++) { + + #ifdef DEBUG + tt1 = MPI_Wtime(); + #endif + base = batch_num_rhs*loop; for (count = batch_num_rhs*loop; count < min(batch_num_rhs*(loop+1),num_rhs); count++) { i = rhs_list_i[count]; @@ -1640,9 +1554,18 @@ void solve_allpair_poissons_equation_apply2Xi( rhs[k + (count-base)*DMnd] = psi_storage[k + j*ldps] * psi[k + i*ldp]; } } + + #ifdef DEBUG + tt2 = MPI_Wtime(); + pSPARC->Exxtime_rhs += (tt2-tt1); + #endif + + poissonSolve(pSPARC, rhs, pSPARC->pois_const, count-base, DMnd, sol, pSPARC->dmcomm); - poissonSolve(pSPARC, rhs, pSPARC->pois_FFT_const, count-base, DMnd, dims, Vi, pSPARC->dmcomm); - + #ifdef DEBUG + tt1 = MPI_Wtime(); + #endif + for (count = batch_num_rhs*loop; count < min(batch_num_rhs*(loop+1),num_rhs); count++) { i = rhs_list_i[count]; j = rhs_list_j[count]; @@ -1652,26 +1575,32 @@ void solve_allpair_poissons_equation_apply2Xi( if (occ_j > 1e-6) { for (k = 0; k < DMnd; k++) { - Xi_l[k + i*ldxi] -= occ_j * psi_storage[k + j*ldps] * Vi[k + (count-base)*DMnd] / pSPARC->dV; + Xi_l[k + i*ldxi] -= occ_j * psi_storage[k + j*ldps] * sol[k + (count-base)*DMnd] / pSPARC->dV; } } if (occ_i > 1e-6) { for (k = 0; k < DMnd; k++) { - Xi_r[k + j*ldxi] -= occ_i * psi[k + i*ldp] * Vi[k + (count-base)*DMnd] / pSPARC->dV; + Xi_r[k + j*ldxi] -= occ_i * psi[k + i*ldp] * sol[k + (count-base)*DMnd] / pSPARC->dV; } } } + + #ifdef DEBUG + tt2 = MPI_Wtime(); + pSPARC->Exxtime_rhs += (tt2-tt1); + #endif + } free(rhs); - free(Vi); + free(sol); } free(rhs_list_i); free(rhs_list_j); - #ifdef DEBUG +#ifdef DEBUG t2 = MPI_Wtime(); if(!grank) printf("rank = %2d, solving Poisson's equations took %.3f ms\n",grank,(t2-t1)*1e3); - #endif -} +#endif +} \ No newline at end of file diff --git a/src/xc/exx/exactExchangeFinalization.c b/src/xc/exx/exactExchangeFinalization.c index db2ace19..4303eabd 100644 --- a/src/xc/exx/exactExchangeFinalization.c +++ b/src/xc/exx/exactExchangeFinalization.c @@ -13,11 +13,21 @@ #include #include "exactExchangeFinalization.h" +#include "exactExchangeInitialization.h" +#include "electrostatics.h" +#include "parallelization.h" +#include "sqFinalization.h" +#include "kroneckerLaplacian.h" /** * @brief Memory free of all variables for exact exchange. */ void free_exx(SPARC_OBJ *pSPARC) { + if (pSPARC->sqHighTFlag == 1) { + free_exx_SQ(pSPARC); + return; + } + free(pSPARC->k1_hf); free(pSPARC->k2_hf); free(pSPARC->k3_hf); @@ -34,7 +44,7 @@ void free_exx(SPARC_OBJ *pSPARC) { free(pSPARC->kpthf_flag_kptcomm); free(pSPARC->Nkpts_hf_list); free(pSPARC->kpthf_start_indx_list); - if (pSPARC->ACEFlag == 0) { + if (pSPARC->ExxAcc == 0) { if (pSPARC->isGammaPoint == 1) { free(pSPARC->psi_outer); free(pSPARC->psi_outer_kptcomm_topo); @@ -58,17 +68,18 @@ void free_exx(SPARC_OBJ *pSPARC) { } } } - - if (pSPARC->EXXMeth_Flag == 0) { - if (pSPARC->dmcomm != MPI_COMM_NULL || pSPARC->kptcomm_topo != MPI_COMM_NULL) { - free(pSPARC->pois_FFT_const); - if (pSPARC->Calc_stress == 1) { - free(pSPARC->pois_FFT_const_stress); - if (pSPARC->EXXDiv_Flag == 0) - free(pSPARC->pois_FFT_const_stress2); - } else if (pSPARC->Calc_pres == 1) { - if (pSPARC->EXXDiv_Flag != 0) - free(pSPARC->pois_FFT_const_press); + + if (pSPARC->dmcomm != MPI_COMM_NULL || pSPARC->kptcomm_topo != MPI_COMM_NULL) { + free_singularity_removal_const(pSPARC); + if (pSPARC->ExxMethod == 1) { + for (int i = 0; i < pSPARC->Nkpts_shift; i++) { + free_kron_Lap(pSPARC->kron_lap_exx[i]); + free(pSPARC->kron_lap_exx[i]); + } + free(pSPARC->kron_lap_exx); + if (pSPARC->BC == 1) { + free_multipole_expansion(pSPARC->MpExp_exx, MPI_COMM_SELF); + free(pSPARC->MpExp_exx); } } } @@ -82,3 +93,18 @@ void free_exx(SPARC_OBJ *pSPARC) { MPI_Comm_free(&pSPARC->kpttopo_dmcomm_inter); } + +void free_singularity_removal_const(SPARC_OBJ *pSPARC) +{ + if (pSPARC->ExxMethod == 1 && pSPARC->BC == 1) return; + + free(pSPARC->pois_const); + if (pSPARC->Calc_stress == 1) { + free(pSPARC->pois_const_stress); + if (pSPARC->ExxDivFlag == 0) + free(pSPARC->pois_const_stress2); + } else if (pSPARC->Calc_pres == 1) { + if (pSPARC->ExxDivFlag != 0) + free(pSPARC->pois_const_press); + } +} \ No newline at end of file diff --git a/src/xc/exx/exactExchangeInitialization.c b/src/xc/exx/exactExchangeInitialization.c index da1b8907..2befc969 100644 --- a/src/xc/exx/exactExchangeInitialization.c +++ b/src/xc/exx/exactExchangeInitialization.c @@ -18,7 +18,10 @@ #include "exactExchangeInitialization.h" #include "tools.h" - +#include "electrostatics.h" +#include "parallelization.h" +#include "sqInitialization.h" +#include "kroneckerLaplacian.h" #define max(a,b) ((a)>(b)?(a):(b)) #define min(a,b) ((a)<(b)?(a):(b)) @@ -43,7 +46,7 @@ void init_exx(SPARC_OBJ *pSPARC) { find_local_kpthf(pSPARC); // determine local number kpts for HF Ns_full = pSPARC->Nstates * pSPARC->Nkpts_sym * pSPARC->Nspin_spincomm; // total length across all kpts. - if (pSPARC->ACEFlag == 0) { + if (pSPARC->ExxAcc == 0) { len_full = DMndsp * pSPARC->Nstates * pSPARC->Nkpts_hf_red; // total length across all kpts. len_full_kpt = pSPARC->Nd_d_kptcomm * pSPARC->Nspinor_spincomm * pSPARC->Nstates * pSPARC->Nkpts_hf_red; if (pSPARC->isGammaPoint == 1) { @@ -78,21 +81,51 @@ void init_exx(SPARC_OBJ *pSPARC) { find_k_shift(pSPARC); kshift_phasefactor(pSPARC); - if (pSPARC->EXXMeth_Flag == 0) { - if (pSPARC->EXXDiv_Flag == 1) - auxiliary_constant(pSPARC); + if (pSPARC->ExxDivFlag == 1) { + auxiliary_constant(pSPARC); + } + + // compute the constant coefficients for solving Poisson's equation using FFT + // For even conjugate space (FFT), only half of the coefficients are needed + if (pSPARC->dmcomm != MPI_COMM_NULL || pSPARC->kptcomm_topo != MPI_COMM_NULL) { + allocate_singularity_removal_const(pSPARC); - // compute the constant coefficients for solving Poisson's equation using FFT - // For even conjugate space (FFT), only half of the coefficients are needed - if (pSPARC->dmcomm != MPI_COMM_NULL || pSPARC->kptcomm_topo != MPI_COMM_NULL) { - if (pSPARC->isGammaPoint == 1) { - compute_pois_fft_const(pSPARC); + if (pSPARC->ExxMethod == 0) { + compute_pois_fft_const(pSPARC); + } else { + // initialization for real space solver + pSPARC->kron_lap_exx = (KRON_LAP **) malloc(sizeof(KRON_LAP*) * pSPARC->Nkpts_shift); + for (int i = 0; i < pSPARC->Nkpts_shift; i++) { + double k1, k2, k3; + if (i < pSPARC->Nkpts_shift - 1) { // The last shift is all zeros + k1 = pSPARC->k1_shift[i]; + k2 = pSPARC->k2_shift[i]; + k3 = pSPARC->k3_shift[i]; + } else { + k1 = k2 = k3 = 0; + } + pSPARC->kron_lap_exx[i] = (KRON_LAP *) malloc(sizeof(KRON_LAP)); + if (pSPARC->BC == 1) { + init_kron_Lap(pSPARC, pSPARC->Nx, pSPARC->Ny, pSPARC->Nz, + pSPARC->BCx, pSPARC->BCy, pSPARC->BCz, k1, k2, k3, pSPARC->isGammaPoint, pSPARC->kron_lap_exx[i]); + } else { + init_kron_Lap(pSPARC, pSPARC->Nx, pSPARC->Ny, pSPARC->Nz, + 0, 0, 0, k1, k2, k3, pSPARC->isGammaPoint, pSPARC->kron_lap_exx[i]); + } + } + if (pSPARC->BC == 1) { + // dirichlet BC needs multipole expansion + int DMVertices[6] = {0, pSPARC->Nx-1, 0, pSPARC->Ny-1, 0, pSPARC->Nz-1}; + pSPARC->MpExp_exx = (MPEXP_OBJ *) malloc(sizeof(MPEXP_OBJ)); + init_multipole_expansion(pSPARC, pSPARC->MpExp_exx, + pSPARC->Nx, pSPARC->Ny, pSPARC->Nz, pSPARC->Nx, pSPARC->Ny, pSPARC->Nz, DMVertices, MPI_COMM_SELF); } else { - compute_pois_fft_const_kpt(pSPARC); + // periodic BC needs singularity removal + compute_pois_kron_cons(pSPARC); } } } - + // create kpttopo_dmcomm_inter pSPARC->flag_kpttopo_dm = 0; create_kpttopo_dmcomm_inter(pSPARC); @@ -103,185 +136,195 @@ void init_exx(SPARC_OBJ *pSPARC) { /** - * @brief Compute constant coefficients for solving Poisson's equation using FFT - * - * Spherical Cutoff - Method by James Spencer and Ali Alavi - * DOI: 10.1103/PhysRevB.77.193110 - * Auxiliary function - Method by Gygi and Baldereschi - * DOI: 10.1103/PhysRevB.34.4405 + * @brief Allocate singularity removal constants */ -void compute_pois_fft_const(SPARC_OBJ *pSPARC) { -#define alpha(i,j,k) pSPARC->pois_FFT_const[(k)*Nxy+(j)*Nxh+(i)] -#define alpha1(i,j,k) pSPARC->pois_FFT_const_stress[(k)*Nxy+(j)*Nxh+(i)] -#define alpha2(i,j,k) pSPARC->pois_FFT_const_stress2[(k)*Nxy+(j)*Nxh+(i)] -#define beta(i,j,k) pSPARC->pois_FFT_const_press[(k)*Nxy+(j)*Nxh+(i)] - int i, j, k, Nx, Nxh, Ny, Nz, Ndc, Nxy; - double L1, L2, L3, V, R_c, G[3], g[3], G2, omega, omega2; - - Nx = pSPARC->Nx; - Nxh = pSPARC->Nx / 2 + 1; - Ny = pSPARC->Ny; - Nz = pSPARC->Nz; - Ndc = Nz * Ny * Nxh; - Nxy = Ny * Nxh; - - // When BC is Dirichelet, one more FD node is incldued. - // Real length of each side has to be added by 1 mesh length. - L1 = pSPARC->delta_x * Nx; - L2 = pSPARC->delta_y * Ny; - L3 = pSPARC->delta_z * Nz; - - V = L1 * L2 * L3 * pSPARC->Jacbdet * pSPARC->Nkpts_hf; // Nk_hf * unit cell volume - R_c = pow(3*V/(4*M_PI),(1.0/3)); - omega = pSPARC->hyb_range_fock; - omega2 = omega * omega; - - pSPARC->pois_FFT_const = (double *)malloc(sizeof(double) * Ndc); - assert(pSPARC->pois_FFT_const != NULL); - // allocate space for stress +void allocate_singularity_removal_const(SPARC_OBJ *pSPARC) +{ + int Nx = pSPARC->Nx; + int Nxh = pSPARC->Nx / 2 + 1; + int Ny = pSPARC->Ny; + int Nz = pSPARC->Nz; + int len = ((pSPARC->isGammaPoint == 1) && (pSPARC->ExxMethod == 0)) ? (Nxh*Ny*Nz) : (Nx*Ny*Nz); + len *= pSPARC->Nkpts_shift; + + // nothing required here + if (pSPARC->ExxMethod == 1 && pSPARC->BC == 1) return; + + pSPARC->pois_const = (double *)malloc(sizeof(double) * len); + assert(pSPARC->pois_const != NULL); if (pSPARC->Calc_stress == 1) { - pSPARC->pois_FFT_const_stress = (double *)malloc(sizeof(double) * Ndc); - assert(pSPARC->pois_FFT_const_stress != NULL); - if (pSPARC->EXXDiv_Flag == 0) { - pSPARC->pois_FFT_const_stress2 = (double *)malloc(sizeof(double) * Ndc); - assert(pSPARC->pois_FFT_const_stress2 != NULL); + pSPARC->pois_const_stress = (double *)malloc(sizeof(double) * len); + assert(pSPARC->pois_const_stress != NULL); + if (pSPARC->ExxDivFlag == 0) { + pSPARC->pois_const_stress2 = (double *)malloc(sizeof(double) * len); + assert(pSPARC->pois_const_stress2 != NULL); } } else if (pSPARC->Calc_pres == 1) { - if (pSPARC->EXXDiv_Flag != 0) { - pSPARC->pois_FFT_const_press = (double *)malloc(sizeof(double) * Ndc); - assert(pSPARC->pois_FFT_const_press != NULL); + if (pSPARC->ExxDivFlag != 0) { + pSPARC->pois_const_press = (double *)malloc(sizeof(double) * len); + assert(pSPARC->pois_const_press != NULL); } } - /********************************************************************/ +} + + +/** + * @brief singularity removal calculation + * + * Spherical Cutoff - Method by James Spencer and Ali Alavi + * DOI: 10.1103/PhysRevB.77.193110 + * Auxiliary function - Method by Gygi and Baldereschi + * DOI: 10.1103/PhysRevB.34.4405 + */ +void singularity_remooval_const(SPARC_OBJ *pSPARC, double G2, double *sr_const, + double *sr_const_stress, double *sr_const_stress2, double *sr_const_press) +{ + double L1 = pSPARC->delta_x * pSPARC->Nx; + double L2 = pSPARC->delta_y * pSPARC->Ny; + double L3 = pSPARC->delta_z * pSPARC->Nz; + double V = L1 * L2 * L3 * pSPARC->Jacbdet * pSPARC->Nkpts_hf; // Nk_hf * unit cell volume + double R_c = pow(3*V/(4*M_PI),(1.0/3)); + double omega = pSPARC->hyb_range_fock; + double omega2 = omega * omega; // spherical truncation - if (pSPARC->EXXDiv_Flag == 0) { - for (k = 0; k < Nz; k++) { - for (j = 0; j < Ny; j++) { - for (i = 0; i < Nxh; i++) { - // G = [(k1-1)*2*pi/L1, (k2-1)*2*pi/L2, (k3-1)*2*pi/L3]; - g[0] = g[1] = g[2] = 0.0; - G[0] = i*2*M_PI/L1; - G[1] = (j < Ny/2+1) ? (j*2*M_PI/L2) : ((j-Ny)*2*M_PI/L2); - G[2] = (k < Nz/2+1) ? (k*2*M_PI/L3) : ((k-Nz)*2*M_PI/L3); - matrixTimesVec_3d(pSPARC->lapcT, G, g); - G2 = G[0] * g[0] + G[1] * g[1] + G[2] * g[2]; - double x = R_c*sqrt(G2); - if (fabs(G2) > 1e-4) { - alpha(i,j,k) = 4*M_PI*(1-cos(x))/G2; - if (pSPARC->Calc_stress == 1) { - double G4 = G2*G2; - alpha1(i,j,k) = 4*M_PI*( 1-cos(x)- x/2*sin(x) )/G4; - alpha2(i,j,k) = 4*M_PI*( x/2*sin(x) )/G2/3; - } - } else { - alpha(i,j,k) = 2*M_PI*(R_c * R_c); - if (pSPARC->Calc_stress == 1) { - alpha1(i,j,k) = 4*M_PI*pow(R_c,4)/24; - alpha2(i,j,k) = 4*M_PI*( R_c*R_c/2 )/3; - } - } - } + if (pSPARC->ExxDivFlag == 0) { + double G4 = G2*G2; + double x = R_c*sqrt(G2); + if (fabs(G2) > 1e-4) { + *sr_const = 4*M_PI*(1-cos(x))/G2; + if (pSPARC->Calc_stress == 1) { + *sr_const_stress = 4*M_PI*( 1-cos(x)- x/2*sin(x) )/G4; + *sr_const_stress2 = 4*M_PI*( x/2*sin(x) )/G2/3; + } + } else { + *sr_const = 2*M_PI*(R_c * R_c); + if (pSPARC->Calc_stress == 1) { + *sr_const_stress = 4*M_PI*pow(R_c,4)/24; + *sr_const_stress2 = 4*M_PI*( R_c*R_c/2 )/3; } } - return; - } - // auxiliary function - if (pSPARC->EXXDiv_Flag == 1) { - for (k = 0; k < Nz; k++) { - for (j = 0; j < Ny; j++) { - for (i = 0; i < Nxh; i++) { - // G = [(k1-1)*2*pi/L1, (k2-1)*2*pi/L2, (k3-1)*2*pi/L3]; - g[0] = g[1] = g[2] = 0.0; - G[0] = i*2*M_PI/L1; - G[1] = (j < Ny/2+1) ? (j*2*M_PI/L2) : ((j-Ny)*2*M_PI/L2); - G[2] = (k < Nz/2+1) ? (k*2*M_PI/L3) : ((k-Nz)*2*M_PI/L3); - matrixTimesVec_3d(pSPARC->lapcT, G, g); - G2 = G[0] * g[0] + G[1] * g[1] + G[2] * g[2]; - double x = -0.25/omega2*G2; - if (fabs(G2) > 1e-4) { - if (omega > 0) { - alpha(i,j,k) = 4*M_PI/G2 * (1 - exp(x)); - if (pSPARC->Calc_stress == 1) { - double G4 = G2*G2; - alpha1(i,j,k) = 4*M_PI*(1 - exp(x)*(1-x))/G4 /4; - } else if (pSPARC->Calc_pres == 1) { - beta(i,j,k) = 4*M_PI*(1 - exp(x)*(1-x))/G2 /4; - } - } else { - alpha(i,j,k) = 4*M_PI/G2; - if (pSPARC->Calc_stress == 1) { - double G4 = G2*G2; - alpha1(i,j,k) = 4*M_PI/G4 /4; - } else if (pSPARC->Calc_pres == 1) { - beta(i,j,k) = 4*M_PI/G2 /4; - } - } - } else { - if (omega > 0) { - alpha(i,j,k) = 4*M_PI*(pSPARC->const_aux + 0.25/omega2); - if (pSPARC->Calc_stress == 1) { - alpha1(i,j,k) = 0; - } else if (pSPARC->Calc_pres == 1) { - beta(i,j,k) = 0; - } - } else { - alpha(i,j,k) = 4*M_PI*pSPARC->const_aux; - if (pSPARC->Calc_stress == 1) { - alpha1(i,j,k) = 0; - } else if (pSPARC->Calc_pres == 1) { - beta(i,j,k) = 0; - } - } - } + } else if (pSPARC->ExxDivFlag == 1) { + double G4 = G2*G2; + double x = -0.25/omega2*G2; + if (fabs(G2) > 1e-4) { + if (omega > 0) { + *sr_const = 4*M_PI/G2 * (1 - exp(x)); + if (pSPARC->Calc_stress == 1) { + *sr_const_stress = 4*M_PI*(1 - exp(x)*(1-x))/G4 /4; + } else if (pSPARC->Calc_pres == 1) { + *sr_const_press = 4*M_PI*(1 - exp(x)*(1-x))/G2 /4; + } + } else { + *sr_const = 4*M_PI/G2; + if (pSPARC->Calc_stress == 1) { + *sr_const_stress = 4*M_PI/G4 /4; + } else if (pSPARC->Calc_pres == 1) { + *sr_const_press = 4*M_PI/G2 /4; + } + } + } else { + if (omega > 0) { + *sr_const = 4*M_PI*(pSPARC->const_aux + 0.25/omega2); + if (pSPARC->Calc_stress == 1) { + *sr_const_stress = 0; + } else if (pSPARC->Calc_pres == 1) { + *sr_const_press = 0; + } + } else { + *sr_const = 4*M_PI*pSPARC->const_aux; + if (pSPARC->Calc_stress == 1) { + *sr_const_stress = 0; + } else if (pSPARC->Calc_pres == 1) { + *sr_const_press = 0; } } } - return; + // ERFC short ranged screened + } else if (pSPARC->ExxDivFlag == 2) { + double G4 = G2*G2; + double x = -0.25/omega2*G2; + if (fabs(G2) > 1e-4) { + *sr_const = 4*M_PI*(1-exp(x))/G2;; + if (pSPARC->Calc_stress == 1) { + *sr_const_stress = 4*M_PI*( 1-exp(x)*(1-x) )/G4; + } else if (pSPARC->Calc_pres == 1) { + *sr_const_press = 4*M_PI*( 1-exp(x)*(1-x) )/G2; + } + } else { + *sr_const = M_PI/omega2; + if (pSPARC->Calc_stress == 1) { + *sr_const_stress = 0; + } else if (pSPARC->Calc_pres == 1) { + *sr_const_press = 0; + } + } } +} - // ERFC short ranged screened - if (pSPARC->EXXDiv_Flag == 2) { - for (k = 0; k < Nz; k++) { - for (j = 0; j < Ny; j++) { - for (i = 0; i < Nxh; i++) { + +/** + * @brief Compute eigenvalues of Laplacian applied with singularity removal methods + */ +void compute_pois_kron_cons(SPARC_OBJ *pSPARC) { + int Nd = pSPARC->Nd; + + for (int l = 0; l < pSPARC->Nkpts_shift; l++) { + KRON_LAP* kron_lap = pSPARC->kron_lap_exx[l]; + for (int i = 0; i < Nd; i++) { + double G2 = -kron_lap->eig[i]; + singularity_remooval_const(pSPARC, G2, pSPARC->pois_const + i + l*Nd, + pSPARC->pois_const_stress + i + l*Nd, pSPARC->pois_const_stress2 + i + l*Nd, pSPARC->pois_const_press + i + l*Nd); + } + } +} + + +/** + * @brief Compute constant coefficients for solving Poisson's equation using FFT + */ +void compute_pois_fft_const(SPARC_OBJ *pSPARC) { + int Nx_len = pSPARC->isGammaPoint ? (pSPARC->Nx/2+1) : pSPARC->Nx; + int Nx = pSPARC->Nx; + int Ny = pSPARC->Ny; + int Nz = pSPARC->Nz; + int Nd = pSPARC->Nd; + // When BC is Dirichelet, one more FD node is incldued. + // Real length of each side has to be added by 1 mesh length. + double L1 = pSPARC->delta_x * Nx; + double L2 = pSPARC->delta_y * Ny; + double L3 = pSPARC->delta_z * Nz; + + double G[3], g[3]; + + for (int l = 0; l < pSPARC->Nkpts_shift; l++) { + int count = 0; + for (int k = 0; k < Nz; k++) { + for (int j = 0; j < Ny; j++) { + for (int i = 0; i < Nx_len; i++) { // G = [(k1-1)*2*pi/L1, (k2-1)*2*pi/L2, (k3-1)*2*pi/L3]; g[0] = g[1] = g[2] = 0.0; - G[0] = i*2*M_PI/L1; + G[0] = (i < Nx/2+1) ? (i*2*M_PI/L1) : ((i-Nx)*2*M_PI/L1); G[1] = (j < Ny/2+1) ? (j*2*M_PI/L2) : ((j-Ny)*2*M_PI/L2); G[2] = (k < Nz/2+1) ? (k*2*M_PI/L3) : ((k-Nz)*2*M_PI/L3); - matrixTimesVec_3d(pSPARC->lapcT, G, g); - G2 = G[0] * g[0] + G[1] * g[1] + G[2] * g[2]; - double x = -G2/4.0/omega2; - if (fabs(G2) > 1e-4) { - alpha(i,j,k) = 4*M_PI*(1-exp(x))/G2; - if (pSPARC->Calc_stress == 1) { - double G4 = G2*G2; - alpha1(i,j,k) = 4*M_PI*( 1-exp(x)*(1-x) )/G4; - } else if (pSPARC->Calc_pres == 1) { - beta(i,j,k) = 4*M_PI*( 1-exp(x)*(1-x) )/G2; - } - } else { - alpha(i,j,k) = M_PI/omega2; - if (pSPARC->Calc_stress == 1) { - alpha1(i,j,k) = 0; - } else if (pSPARC->Calc_pres == 1) { - beta(i,j,k) = 0; - } + if (l < pSPARC->Nkpts_shift - 1) { // The last shift is all zeros + G[0] += pSPARC->k1_shift[l]; + G[1] += pSPARC->k2_shift[l]; + G[2] += pSPARC->k3_shift[l]; } + matrixTimesVec_3d(pSPARC->lapcT, G, g); + double G2 = G[0] * g[0] + G[1] * g[1] + G[2] * g[2]; + singularity_remooval_const(pSPARC, G2, pSPARC->pois_const + count + l*Nd, + pSPARC->pois_const_stress + count + l*Nd, pSPARC->pois_const_stress2 + count + l*Nd, pSPARC->pois_const_press + count + l*Nd); + count ++; } } } - return; } - -#undef alpha -#undef alpha1 -#undef alpha2 -#undef beta } + /** * @brief Compute constant coefficients for solving Poisson's equation using FFT * @@ -309,9 +352,9 @@ void compute_pois_fft_const_FD(SPARC_OBJ *pSPARC) w2_y = pSPARC->D2_stencil_coeffs_y; w2_z = pSPARC->D2_stencil_coeffs_z; - pSPARC->pois_FFT_const = (double *)malloc(sizeof(double) * Ndc); - assert(pSPARC->pois_FFT_const != NULL); - alpha = pSPARC->pois_FFT_const; + pSPARC->pois_const = (double *)malloc(sizeof(double) * Ndc); + assert(pSPARC->pois_const != NULL); + alpha = pSPARC->pois_const; /********************************************************************/ for (k = 0; k < Nz; k++) { @@ -353,7 +396,7 @@ void create_kpttopo_dmcomm_inter(SPARC_OBJ *pSPARC) int i, rank; MPI_Comm_rank(MPI_COMM_WORLD, &rank); - if (pSPARC->kptcomm_topo != MPI_COMM_NULL && pSPARC->ACEFlag == 0) { + if (pSPARC->kptcomm_topo != MPI_COMM_NULL && pSPARC->ExxAcc == 0) { int nproc_kptcomm; int nproc_kptcomm_topo = pSPARC->npNdx_kptcomm * pSPARC->npNdy_kptcomm * pSPARC->npNdz_kptcomm; MPI_Comm_size(pSPARC->kptcomm, &nproc_kptcomm); @@ -544,208 +587,6 @@ double ecut_estimate(double hx, double hy, double hz) } -/** - * @brief Compute constant coefficients for solving Poisson's equation using FFT - * - * Spherical Cutoff - Method by James Spencer and Ali Alavi - * DOI: 10.1103/PhysRevB.77.193110 - */ -void compute_pois_fft_const_kpt(SPARC_OBJ *pSPARC) { -#define alpha(i,j,k,l) pSPARC->pois_FFT_const[(l)*Nd+(k)*Nxy+(j)*Nx+(i)] -#define alpha1(i,j,k,l) pSPARC->pois_FFT_const_stress[(l)*Nd+(k)*Nxy+(j)*Nx+(i)] -#define alpha2(i,j,k,l) pSPARC->pois_FFT_const_stress2[(l)*Nd+(k)*Nxy+(j)*Nx+(i)] -#define beta(i,j,k,l) pSPARC->pois_FFT_const_press[(l)*Nd+(k)*Nxy+(j)*Nx+(i)] - int i, j, k, l, Nx, Ny, Nz, Nd, Nxy, Nkpts_shift; - double L1, L2, L3, V, R_c, G[3], g[3], G2, omega, omega2; - - Nx = pSPARC->Nx; - Ny = pSPARC->Ny; - Nz = pSPARC->Nz; - - // When BC is Dirichelet, one more FD node is incldued. - // Real length of each side has to be added by 1 mesh length. - // Only happens for sheet and wire. - L1 = pSPARC->delta_x * Nx; - L2 = pSPARC->delta_y * Ny; - L3 = pSPARC->delta_z * Nz; - - Nd = pSPARC->Nd; - Nxy = Ny * Nx; - Nkpts_shift = pSPARC->Nkpts_shift; - V = L1 * L2 * L3 * pSPARC->Jacbdet * pSPARC->Nkpts_hf; // Nk_hf * unit cell volume - R_c = pow(3*V/(4*M_PI),(1.0/3)); - omega = pSPARC->hyb_range_fock; - omega2 = omega * omega; - - pSPARC->pois_FFT_const = (double *)malloc(sizeof(double) * Nd * Nkpts_shift); - assert(pSPARC->pois_FFT_const != NULL); - // allocate space for stress - if (pSPARC->Calc_stress == 1) { - pSPARC->pois_FFT_const_stress = (double *)malloc(sizeof(double) * Nd * Nkpts_shift); - assert(pSPARC->pois_FFT_const_stress != NULL); - if (pSPARC->EXXDiv_Flag == 0) { - pSPARC->pois_FFT_const_stress2 = (double *)malloc(sizeof(double) * Nd * Nkpts_shift); - assert(pSPARC->pois_FFT_const_stress2 != NULL); - } - } else if (pSPARC->Calc_pres == 1) { - if (pSPARC->EXXDiv_Flag != 0) { - pSPARC->pois_FFT_const_press = (double *)malloc(sizeof(double) * Nd * Nkpts_shift); - assert(pSPARC->pois_FFT_const_press != NULL); - } - } - /********************************************************************/ - - // spherical truncation - if (pSPARC->EXXDiv_Flag == 0) { - for (l = 0; l < Nkpts_shift; l++) { - for (k = 0; k < Nz; k++) { - for (j = 0; j < Ny; j++) { - for (i = 0; i < Nx; i++) { - // G = [(k1-1)*2*pi/L1, (k2-1)*2*pi/L2, (k3-1)*2*pi/L3]; - g[0] = g[1] = g[2] = 0.0; - G[0] = (i < Nx/2+1) ? (i*2*M_PI/L1) : ((i-Nx)*2*M_PI/L1); - G[1] = (j < Ny/2+1) ? (j*2*M_PI/L2) : ((j-Ny)*2*M_PI/L2); - G[2] = (k < Nz/2+1) ? (k*2*M_PI/L3) : ((k-Nz)*2*M_PI/L3); - if (l < Nkpts_shift - 1) { // The last shift is all zeros - G[0] += pSPARC->k1_shift[l]; - G[1] += pSPARC->k2_shift[l]; - G[2] += pSPARC->k3_shift[l]; - } - matrixTimesVec_3d(pSPARC->lapcT, G, g); - G2 = G[0] * g[0] + G[1] * g[1] + G[2] * g[2]; - if (fabs(G2) > 1e-4) { // 1e-4 is the tolerance from ABINIT - alpha(i,j,k,l) = 4*M_PI*(1-cos(R_c*sqrt(G2)))/G2; - if (pSPARC->Calc_stress == 1) { - double x = R_c*sqrt(G2); - double G4 = G2*G2; - alpha1(i,j,k,l) = 4*M_PI*( 1-cos(x)- x/2*sin(x) )/G4; - alpha2(i,j,k,l) = 4*M_PI*( x/2*sin(x) )/G2/3; - } - } else { - alpha(i,j,k,l) = 2*M_PI*(R_c * R_c); - if (pSPARC->Calc_stress == 1) { - alpha1(i,j,k,l) = 4*M_PI*pow(R_c,4)/24; - alpha2(i,j,k,l) = 4*M_PI*( R_c*R_c/2 )/3; - } - } - } - } - } - } - return; - } - - // auxiliary function - if (pSPARC->EXXDiv_Flag == 1) { - for (l = 0; l < Nkpts_shift; l++) { - for (k = 0; k < Nz; k++) { - for (j = 0; j < Ny; j++) { - for (i = 0; i < Nx; i++) { - // G = [(k1-1)*2*pi/L1, (k2-1)*2*pi/L2, (k3-1)*2*pi/L3]; - g[0] = g[1] = g[2] = 0.0; - G[0] = (i < Nx/2+1) ? (i*2*M_PI/L1) : ((i-Nx)*2*M_PI/L1); - G[1] = (j < Ny/2+1) ? (j*2*M_PI/L2) : ((j-Ny)*2*M_PI/L2); - G[2] = (k < Nz/2+1) ? (k*2*M_PI/L3) : ((k-Nz)*2*M_PI/L3); - if (l < Nkpts_shift - 1) { // The last shift is all zeros - G[0] += pSPARC->k1_shift[l]; - G[1] += pSPARC->k2_shift[l]; - G[2] += pSPARC->k3_shift[l]; - } - matrixTimesVec_3d(pSPARC->lapcT, G, g); - G2 = G[0] * g[0] + G[1] * g[1] + G[2] * g[2]; - double x = -0.25/omega2*G2; - if (fabs(G2) > 1e-4) { // 1e-4 is the tolerance from ABINIT - if (omega > 0) { - alpha(i,j,k,l) = 4*M_PI/G2 * (1 - exp(-0.25/omega2*G2)); - if (pSPARC->Calc_stress == 1) { - double G4 = G2*G2; - alpha1(i,j,k,l) = 4*M_PI*(1 - exp(x)*(1-x))/G4 /4; - } else if (pSPARC->Calc_pres == 1) { - beta(i,j,k,l) = 4*M_PI*(1 - exp(x)*(1-x))/G2 /4; - } - } else { - alpha(i,j,k,l) = 4*M_PI/G2; - if (pSPARC->Calc_stress == 1) { - double G4 = G2*G2; - alpha1(i,j,k,l) = 4*M_PI/G4 /4; - } else if (pSPARC->Calc_pres == 1) { - beta(i,j,k,l) = 4*M_PI/G2 /4; - } - } - } else { - if (omega > 0) { - alpha(i,j,k,l) = 4*M_PI*(pSPARC->const_aux + 0.25/omega2); - if (pSPARC->Calc_stress == 1) { - alpha1(i,j,k,l) = 0; - } else if (pSPARC->Calc_pres == 1) { - beta(i,j,k,l) = 0; - } - } else { - alpha(i,j,k,l) = 4*M_PI*pSPARC->const_aux; - if (pSPARC->Calc_stress == 1) { - alpha1(i,j,k,l) = 0; - } else if (pSPARC->Calc_pres == 1) { - beta(i,j,k,l) = 0; - } - } - } - } - } - } - } - return; - } - - // ERFC short ranged screened - if (pSPARC->EXXDiv_Flag == 2) { - for (l = 0; l < Nkpts_shift; l++) { - for (k = 0; k < Nz; k++) { - for (j = 0; j < Ny; j++) { - for (i = 0; i < Nx; i++) { - // G = [(k1-1)*2*pi/L1, (k2-1)*2*pi/L2, (k3-1)*2*pi/L3]; - g[0] = g[1] = g[2] = 0.0; - G[0] = (i < Nx/2+1) ? (i*2*M_PI/L1) : ((i-Nx)*2*M_PI/L1); - G[1] = (j < Ny/2+1) ? (j*2*M_PI/L2) : ((j-Ny)*2*M_PI/L2); - G[2] = (k < Nz/2+1) ? (k*2*M_PI/L3) : ((k-Nz)*2*M_PI/L3); - if (l < Nkpts_shift - 1) { // The last shift is all zeros - G[0] += pSPARC->k1_shift[l]; - G[1] += pSPARC->k2_shift[l]; - G[2] += pSPARC->k3_shift[l]; - } - matrixTimesVec_3d(pSPARC->lapcT, G, g); - G2 = G[0] * g[0] + G[1] * g[1] + G[2] * g[2]; - double x = -G2/4.0/omega2; - if (fabs(G2) > 1e-4) { // 1e-4 is the tolerance from ABINIT - alpha(i,j,k,l) = 4*M_PI*(1-exp(x))/G2; - if (pSPARC->Calc_stress == 1) { - double G4 = G2*G2; - alpha1(i,j,k,l) = 4*M_PI*( 1-exp(x)*(1-x) )/G4; - } else if (pSPARC->Calc_pres == 1) { - beta(i,j,k,l) = 4*M_PI*( 1-exp(x)*(1-x) )/G2; - } - } else { - alpha(i,j,k,l) = M_PI/omega2; - if (pSPARC->Calc_stress == 1) { - alpha1(i,j,k,l) = 0; - } else if (pSPARC->Calc_pres == 1) { - beta(i,j,k,l) = 0; - } - } - } - } - } - } - return; - } - -#undef alpha -#undef alpha1 -#undef alpha2 -#undef beta -} - - - /** * @brief Find out the unique Bloch vector shifts (k-q) */ @@ -945,7 +786,7 @@ double estimate_memory_exx(const SPARC_OBJ *pSPARC) int type_size = (pSPARC->isGammaPoint == 1) ? sizeof(double) : sizeof(double _Complex); int dmcomm_size = pSPARC->npNd; - if (pSPARC->ACEFlag == 0) { + if (pSPARC->ExxAcc == 0) { // storage of psi outer int len_full_tot = Nd * Ns * Nkpts_hf_red * Nspin; memory_exx += (double) len_full_tot * type_size * 2; @@ -954,13 +795,13 @@ double estimate_memory_exx(const SPARC_OBJ *pSPARC) // int index memory_exx += (double) Ns * Ns * sizeof(int) * 2; // for poissons equations - int ncol = (pSPARC->EXXMem_batch == 0) ? (Ns * Ns) : pSPARC->EXXMem_batch; + int ncol = (pSPARC->ExxMemBatch == 0) ? (Ns * Ns) : pSPARC->ExxMemBatch; memory_exx += (double) ncol * Nd * (2 + 2*(dmcomm_size > 1)) * type_size; } else { // int index memory_exx += (double) Ns * Ns * sizeof(int) * Nkpts_hf * 3; // for poissons equations - int ncol = (pSPARC->EXXMem_batch == 0) ? (Ns * Ns * Nkpts_hf) : pSPARC->EXXMem_batch; + int ncol = (pSPARC->ExxMemBatch == 0) ? (Ns * Ns * Nkpts_hf) : pSPARC->ExxMemBatch; memory_exx += (double) ncol * Nd * (2 + 2*(dmcomm_size > 1)) * type_size; } } else { @@ -974,7 +815,7 @@ double estimate_memory_exx(const SPARC_OBJ *pSPARC) // int index memory_exx += (double) Nband * Ns * 2 * sizeof(int); // for poissons equations - int ncol = (pSPARC->EXXMem_batch == 0) ? (Nband * Nband) : pSPARC->EXXMem_batch; + int ncol = (pSPARC->ExxMemBatch == 0) ? (Nband * Nband) : pSPARC->ExxMemBatch; memory_exx += (double) ncol * Nd * (2 + 2*(dmcomm_size > 1)) * type_size; } else { // storage of ACE operator in dmcomm and kptcomm_topo @@ -987,10 +828,10 @@ double estimate_memory_exx(const SPARC_OBJ *pSPARC) // int index memory_exx += (double) Ns * Nband * Nkpts_sym * 3 * sizeof(int); // for poissons equations - int ncol = (pSPARC->EXXMem_batch == 0) ? (Nband * Nband * Nkpts_sym) : pSPARC->EXXMem_batch; + int ncol = (pSPARC->ExxMemBatch == 0) ? (Nband * Nband * Nkpts_sym) : pSPARC->ExxMemBatch; memory_exx += (double) ncol * Nd * (2 + 2*(dmcomm_size > 1)) * type_size; } } return memory_exx; -} \ No newline at end of file +} diff --git a/src/xc/exx/exactExchangeKpt.c b/src/xc/exx/exactExchangeKpt.c index 3f52e75d..75b8c151 100644 --- a/src/xc/exx/exactExchangeKpt.c +++ b/src/xc/exx/exactExchangeKpt.c @@ -43,6 +43,13 @@ #include "exactExchangeKpt.h" #include "tools.h" #include "parallelization.h" +#include "kroneckerLaplacian.h" + +#ifdef ACCELGT +#include "cuda_accel_kpt.h" +#include "cuda_exactexchange.h" +#include "cuda_linearAlgebra.h" +#endif #define max(a,b) ((a)>(b)?(a):(b)) #define min(a,b) ((a)<(b)?(a):(b)) @@ -60,16 +67,45 @@ void ACE_operator_kpt(SPARC_OBJ *pSPARC, double _Complex *psi, double *occ_outer, double _Complex *Xi_kpt) { - if (pSPARC->spincomm_index < 0 || pSPARC->kptcomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; - int i, k, ll, kpt_k, kpt_q, count, rank, ONE = 1; - double *occ, t1, t2, t_comm; - double _Complex *M, *Xi_kpt_; - double _Complex *psi_storage1_kpt, *psi_storage2_kpt, *psi_storage1_band, *psi_storage2_band; - psi_storage1_kpt = psi_storage2_kpt = psi_storage1_band = psi_storage2_band = NULL; - double _Complex *sendbuff_kpt, *recvbuff_kpt, *sendbuff_band, *recvbuff_band; - MPI_Request reqs_kpt[2], reqs_band[2]; - /******************************************************************************/ +#ifdef DEBUG + int rank; + MPI_Comm_rank(MPI_COMM_WORLD, &rank); + double t1, t2; + t1 = MPI_Wtime(); +#endif +#ifdef ACCELGT + if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->spin_typ <= 1) + { + ACCEL_solving_for_Xi_kpt(pSPARC, psi, occ_outer, Xi_kpt); + } else +#endif + { + solving_for_Xi_kpt(pSPARC, psi, occ_outer, Xi_kpt); + } + +#ifdef DEBUG + t2 = MPI_Wtime(); + if(!rank) + printf("solving_for_Xi took: %.3f ms\n", (t2-t1)*1e3); + t1 = MPI_Wtime(); +#endif + + calculate_ACE_operator_kpt(pSPARC, psi, Xi_kpt); + +#ifdef DEBUG + t2 = MPI_Wtime(); + if(!rank) + printf("calculate_ACE_operator took: %.3f ms\n", (t2-t1)*1e3); +#endif +} + + +void solving_for_Xi_kpt(SPARC_OBJ *pSPARC, + double _Complex *psi, double *occ_outer, double _Complex *Xi_kpt) +{ + if (pSPARC->spincomm_index < 0 || pSPARC->kptcomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; + int rank; MPI_Comm_rank(MPI_COMM_WORLD, &rank); int Nband = pSPARC->Nband_bandcomm; int Ns = pSPARC->Nstates; @@ -93,32 +129,37 @@ void ACE_operator_kpt(SPARC_OBJ *pSPARC, int Nband_max = (pSPARC->Nstates - 1) / pSPARC->npband + 1; int reps_kpt = pSPARC->npkpt - 1; int Nkpthf_red_max = pSPARC->Nkpts_hf_kptcomm; - for (k = 0; k < pSPARC->npkpt; k++) + for (int k = 0; k < pSPARC->npkpt; k++) Nkpthf_red_max = max(Nkpthf_red_max, pSPARC->Nkpts_hf_list[k]); // starts to create Xi - t_comm = 0; memset(Xi_kpt, 0, sizeof(double _Complex) * size_k_xi * pSPARC->Nkpts_kptcomm); - psi_storage1_kpt = (double _Complex *) calloc(sizeof(double _Complex), DMnd * Nband * Nkpthf_red_max); + double _Complex *psi_storage1_kpt, *psi_storage2_kpt = NULL; + psi_storage1_kpt = (double _Complex *) malloc(sizeof(double _Complex) * DMnd * Nband * Nkpthf_red_max); assert(psi_storage1_kpt != NULL); if (reps_kpt > 0) { - psi_storage2_kpt = (double _Complex *) calloc(sizeof(double _Complex), DMnd * Nband * Nkpthf_red_max); + psi_storage2_kpt = (double _Complex *) malloc(sizeof(double _Complex) * DMnd * Nband * Nkpthf_red_max); assert(psi_storage2_kpt != NULL); } + double _Complex *psi_storage1_band, *psi_storage2_band; + psi_storage1_band = psi_storage2_band = NULL; if (reps_band > 0) { - psi_storage1_band = (double _Complex *) calloc(sizeof(double _Complex), DMnd * Nband_max); - psi_storage2_band = (double _Complex *) calloc(sizeof(double _Complex), DMnd * Nband_max); + psi_storage1_band = (double _Complex *) malloc(sizeof(double _Complex) * DMnd * Nband_max); + psi_storage2_band = (double _Complex *) malloc(sizeof(double _Complex) * DMnd * Nband_max); assert(psi_storage1_band != NULL && psi_storage2_band != NULL); } + double t_comm = 0, t1, t2; + MPI_Request reqs_kpt[2], reqs_band[2]; + for (int spinor = 0; spinor < pSPARC->Nspinor_spincomm; spinor++) { // in case of hydrogen if (pSPARC->Nstates_occ_list[min(spinor, pSPARC->Nspin_spincomm)] == 0) continue; // extract and store all the orbitals for hybrid calculation - count = 0; - for (k = 0; k < pSPARC->Nkpts_kptcomm; k++) { + int count = 0; + for (int k = 0; k < pSPARC->Nkpts_kptcomm; k++) { if (!pSPARC->kpthf_flag_kptcomm[k]) continue; copy_mat_blk(sizeof(double _Complex), psi + k*size_k + spinor*DMnd, DMndsp, DMnd, Nband, psi_storage1_kpt + count*size_k_ps, DMnd); count ++; @@ -126,6 +167,7 @@ void ACE_operator_kpt(SPARC_OBJ *pSPARC, for (int rep_kpt = 0; rep_kpt <= reps_kpt; rep_kpt++) { // transfer the orbitals in the rotation way across kpt_bridge_comm + double _Complex *sendbuff_kpt, *recvbuff_kpt; if (rep_kpt == 0) { sendbuff_kpt = psi_storage1_kpt; if (reps_kpt > 0) { @@ -151,10 +193,11 @@ void ACE_operator_kpt(SPARC_OBJ *pSPARC, int nkpthf_red = pSPARC->Nkpts_hf_list[source_kpt]; int kpthf_start_indx = pSPARC->kpthf_start_indx_list[source_kpt]; - for (k = 0; k < nkpthf_red; k++) { + for (int k = 0; k < nkpthf_red; k++) { int k_indx = k + kpthf_start_indx; int counts = pSPARC->kpthfred2kpthf[k_indx][0]; - + + double _Complex *sendbuff_band, *recvbuff_band; for (int rep_band = 0; rep_band <= reps_band; rep_band++) { if (rep_band == 0) { sendbuff_band = sendbuff_kpt + k*size_k_ps; @@ -178,14 +221,16 @@ void ACE_operator_kpt(SPARC_OBJ *pSPARC, t_comm += (t2 - t1); } - for (count = 0; count < counts; count++) { - kpt_q = pSPARC->kpthfred2kpthf[k_indx][count+1]; - ll = pSPARC->kpthf_ind[kpt_q]; // ll w.r.t. Nkpts_sym, for occ - occ = occ_outer + ll * Ns; + for (int count = 0; count < counts; count++) { + int kpt_q = pSPARC->kpthfred2kpthf[k_indx][count+1]; + int ll = pSPARC->kpthf_ind[kpt_q]; // ll w.r.t. Nkpts_sym, for occ + double *occ = occ_outer + ll * Ns; if (pSPARC->spin_typ == 1) occ += spinor * pSPARC->Nkpts_sym * Ns; // solve poisson's equations - solve_allpair_poissons_equation_apply2Xi_kpt(pSPARC, Nband_M, - psi+spinor*DMnd, DMndsp, sendbuff_band, DMnd, occ, Xi_kpt+spinor*DMnd, DMndsp, kpt_q, rep_band); + for (int kpt_k = 0; kpt_k < pSPARC->Nkpts_kptcomm; kpt_k ++) { + solve_allpair_poissons_equation_apply2Xi_kpt(pSPARC, Nband_M, + psi+spinor*DMnd, DMndsp, sendbuff_band, DMnd, occ, Xi_kpt+spinor*DMnd, DMndsp, kpt_k, kpt_q, rep_band); + } } } } @@ -203,87 +248,119 @@ void ACE_operator_kpt(SPARC_OBJ *pSPARC, #ifdef DEBUG if (!rank) printf("transferring orbitals in rotation wise took %.3f ms\n", t_comm*1e3); #endif + pSPARC->Exxtime_cyc += t_comm; +} + - int nrows_M = pSPARC->nrows_M; - int ncols_M = pSPARC->ncols_M; - M = (double _Complex *)calloc(nrows_M * ncols_M, sizeof(double _Complex)); + +void calculate_ACE_operator_kpt(SPARC_OBJ *pSPARC, double _Complex *psi, double _Complex *Xi_kpt) +{ + if (pSPARC->spincomm_index < 0 || pSPARC->kptcomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; + int rank, rank_dmcomm; + MPI_Comm_rank(MPI_COMM_WORLD, &rank); + MPI_Comm_rank(pSPARC->dmcomm, &rank_dmcomm); + int Nband = pSPARC->Nband_bandcomm; + int DMnd = pSPARC->Nd_d_dmcomm; + int DMndsp = DMnd * pSPARC->Nspinor_spincomm; + int Nstates_occ = pSPARC->Nstates_occ; + int size_k = DMndsp * Nband; + int size_k_xi = DMndsp * Nstates_occ; + + double _Complex *M = (double _Complex *)calloc(Nstates_occ * Nstates_occ, sizeof(double _Complex)); assert(M != NULL); - - double _Complex alpha = 1.0, beta = 0.0; + + double _Complex alpha = 1.0, beta = 0.0; + double t1, t2; // i -- kpt_k, j -- kpt_q - for (kpt_k = 0; kpt_k < pSPARC->Nkpts_kptcomm; kpt_k ++) { - Xi_kpt_ = Xi_kpt + pSPARC->band_start_indx*DMndsp + kpt_k*size_k_xi; + for (int kpt_k = 0; kpt_k < pSPARC->Nkpts_kptcomm; kpt_k ++) { + double _Complex *Xi_kpt_ = Xi_kpt + kpt_k*size_k_xi; + + gather_blacscomm_kpt(pSPARC, DMndsp, Nstates_occ, Xi_kpt_); for (int spinor = 0; spinor < pSPARC->Nspinor_spincomm; spinor++) { // in case of hydrogen if (pSPARC->Nstates_occ_list[min(spinor, pSPARC->Nspin_spincomm-1)] == 0) continue; t1 = MPI_Wtime(); - #if defined(USE_MKL) || defined(USE_SCALAPACK) - // perform matrix multiplication psi' * W using ScaLAPACK routines - pzgemm_("C", "N", &Nstates_occ, &Nstates_occ, &DMnd, &alpha, - psi + kpt_k*size_k + spinor*DMnd, &ONE, &ONE, pSPARC->desc_Xi, - Xi_kpt_ + spinor*DMnd, &ONE, &ONE, pSPARC->desc_Xi, - &beta, M, &ONE, &ONE, pSPARC->desc_M); - #else // #if defined(USE_MKL) || defined(USE_SCALAPACK) - // add the implementation without SCALAPACK - exit(255); - #endif // #if defined(USE_MKL) || defined(USE_SCALAPACK) + #ifdef ACCELGT + if (pSPARC->useACCEL == 1) { + ACCEL_ZGEMM (CblasColMajor, CblasConjTrans, CblasNoTrans, + Nstates_occ, pSPARC->Nband_bandcomm_M, DMnd, + &alpha, Xi_kpt_ + spinor*DMnd, DMndsp, psi + kpt_k*size_k + spinor*DMnd, DMndsp, + &beta, M + pSPARC->band_start_indx*Nstates_occ, Nstates_occ); + } else + #endif // ACCELGT + { + cblas_zgemm (CblasColMajor, CblasConjTrans, CblasNoTrans, + Nstates_occ, pSPARC->Nband_bandcomm_M, DMnd, + &alpha, Xi_kpt_ + spinor*DMnd, DMndsp, psi + kpt_k*size_k + spinor*DMnd, DMndsp, + &beta, M + pSPARC->band_start_indx*Nstates_occ, Nstates_occ); + } if (pSPARC->npNd > 1) { // sum over all processors in dmcomm - MPI_Allreduce(MPI_IN_PLACE, M, nrows_M * ncols_M, - MPI_DOUBLE_COMPLEX, MPI_SUM, pSPARC->dmcomm); + MPI_Allreduce(MPI_IN_PLACE, M + pSPARC->band_start_indx*Nstates_occ, + Nstates_occ*pSPARC->Nband_bandcomm_M, MPI_DOUBLE_COMPLEX, MPI_SUM, pSPARC->dmcomm); } - + + gather_blacscomm_kpt(pSPARC, Nstates_occ, Nstates_occ, M); + t2 = MPI_Wtime(); - #ifdef DEBUG + #ifdef DEBUG if(!rank && !spinor) printf("rank = %2d, finding M = psi'* W took %.3f ms\n",rank,(t2-t1)*1e3); - #endif + #endif // perform Cholesky Factorization on -M // M = chol(-M), upper triangular matrix // M = -0.5*(M + M') seems to lead to numerical issue. - // TODO: Check if it's required to "symmetrize" M. - for (i = 0; i < nrows_M * ncols_M; i++) M[i] = -M[i]; - - // t1 = MPI_Wtime(); + // TODO: Check if it's required to "symmetrize" M. int info = 0; - if (nrows_M*ncols_M > 0) { - info = LAPACKE_zpotrf(LAPACK_COL_MAJOR, 'U', Nstates_occ, M, Nstates_occ); - assert(info == 0); + if (rank_dmcomm == 0) { + for (int i = 0; i < Nstates_occ * Nstates_occ; i++) M[i] = -M[i]; + + #ifdef ACCELGT + if (pSPARC->useACCEL == 1) { + info = ZPOTRF(LAPACK_COL_MAJOR, 'U', Nstates_occ, M, Nstates_occ); + } else + #endif // ACCELGT + { + info = LAPACKE_zpotrf(LAPACK_COL_MAJOR, 'U', Nstates_occ, M, Nstates_occ); + } } - t2 = MPI_Wtime(); + + if (pSPARC->npNd > 1) { + MPI_Bcast(M, Nstates_occ*Nstates_occ, MPI_DOUBLE_COMPLEX, 0, pSPARC->dmcomm); + } + + t1 = MPI_Wtime(); #ifdef DEBUG if (!rank && !spinor) printf("==Cholesky Factorization: " - "info = %d, computing Cholesky Factorization using LAPACKE_zpotrf: %.3f ms\n", - info, (t2 - t1)*1e3); + "info = %d, computing Cholesky Factorization using zpotrf: %.3f ms\n", + info, (t1 - t2)*1e3); #endif // Xi = WM^(-1) - t1 = MPI_Wtime(); - #if defined(USE_MKL) || defined(USE_SCALAPACK) - pztrsm_("R", "U", "N", "N", &DMnd, &Nstates_occ, &alpha, - M, &ONE, &ONE, pSPARC->desc_M, - Xi_kpt_ + spinor*DMnd, &ONE, &ONE, pSPARC->desc_Xi); - #else // #if defined(USE_MKL) || defined(USE_SCALAPACK) - // add the implementation without SCALAPACK - exit(255); - #endif // #if defined(USE_MKL) || defined(USE_SCALAPACK) - + #ifdef ACCELGT + if (pSPARC->useACCEL == 1) { + ACCEL_ZTRSM(CblasColMajor, CblasRight, CblasUpper, CblasNoTrans, + CblasNonUnit, DMnd, Nstates_occ, &alpha, M, Nstates_occ, Xi_kpt_ + spinor*DMnd, DMndsp); + } else + #endif // ACCELGT + { + cblas_ztrsm(CblasColMajor, CblasRight, CblasUpper, CblasNoTrans, + CblasNonUnit, DMnd, Nstates_occ, &alpha, M, Nstates_occ, Xi_kpt_ + spinor*DMnd, DMndsp); + } + t2 = MPI_Wtime(); #ifdef DEBUG if (!rank && !spinor) printf("==Triangular matrix equation: " - "Solving triangular matrix equation using cblas_ztrsm: %.3f ms\n", (t2 - t1)*1e3); + "Solving triangular matrix equation using ztrsm: %.3f ms\n", (t2 - t1)*1e3); #endif } - // gather all columns of Xi - gather_blacscomm_kpt(pSPARC, DMndsp, Nstates_occ, Xi_kpt + kpt_k*size_k_xi); } - free(M); } @@ -296,7 +373,7 @@ void ACE_operator_kpt(SPARC_OBJ *pSPARC, void exact_exchange_potential_kpt(SPARC_OBJ *pSPARC, double _Complex *X, int ldx, int ncol, int DMnd, double _Complex *Hx, int ldhx, int spin, int kpt, MPI_Comm comm) { - int rank, Lanczos_flag, dims[3]; + int rank, Lanczos_flag; double _Complex *psi_outer, *Xi; double t1, t2, *occ_outer; @@ -308,15 +385,10 @@ void exact_exchange_potential_kpt(SPARC_OBJ *pSPARC, int occ_outer_shift = pSPARC->Nstates * pSPARC->Nkpts_sym; t1 = MPI_Wtime(); - if (pSPARC->ACEFlag == 0) { - if (Lanczos_flag == 0) { - dims[0] = pSPARC->npNdx; dims[1] = pSPARC->npNdy; dims[2] = pSPARC->npNdz; - } else { - dims[0] = pSPARC->npNdx_kptcomm; dims[1] = pSPARC->npNdy_kptcomm; dims[2] = pSPARC->npNdz_kptcomm; - } + if (pSPARC->ExxAcc == 0) { occ_outer = (pSPARC->spin_typ == 1) ? (pSPARC->occ_outer + spin * occ_outer_shift) : pSPARC->occ_outer; psi_outer = (Lanczos_flag == 0) ? pSPARC->psi_outer_kpt + spin * DMnd : pSPARC->psi_outer_kptcomm_topo_kpt + spin * DMnd ; - evaluate_exact_exchange_potential_kpt(pSPARC, X, ldx, ncol, DMnd, dims, occ_outer, psi_outer, DMndsp, Hx, ldhx, kpt, comm); + evaluate_exact_exchange_potential_kpt(pSPARC, X, ldx, ncol, DMnd, occ_outer, psi_outer, DMndsp, Hx, ldhx, kpt, comm); } else { Xi = (Lanczos_flag == 0) ? pSPARC->Xi_kpt + spin * DMnd : pSPARC->Xi_kptcomm_topo_kpt + spin * DMnd; @@ -334,7 +406,6 @@ void exact_exchange_potential_kpt(SPARC_OBJ *pSPARC, * @param X The vectors premultiplied by the Fock operator * @param ncol Number of columns of vector X * @param DMnd Number of FD nodes in comm - * @param dims 3 dimensions of comm processes grid * @param occ_outer Full set of occ_outer occupations * @param psi_outer Full set of psi_outer orbitals * @param Hx Result of Hx plus fock operator times X @@ -342,14 +413,14 @@ void exact_exchange_potential_kpt(SPARC_OBJ *pSPARC, * @param comm Communicator where the operation happens. dmcomm or kptcomm_topo */ void evaluate_exact_exchange_potential_kpt(SPARC_OBJ *pSPARC, double _Complex *X, int ldx, - int ncol, int DMnd, int *dims, double *occ_outer, + int ncol, int DMnd, double *occ_outer, double _Complex *psi_outer, int ldpo, double _Complex *Hx, int ldhx, int kpt_k, MPI_Comm comm) { int i, j, k, l, ll, ll_red, rank, Ns, num_rhs; int size, batch_num_rhs, NL, base, loop, Nkpts_hf; - int *rhs_list_i, *rhs_list_j, *rhs_list_l, *kpt_k_list, *kpt_q_list; + int *rhs_list_i, *rhs_list_j, *rhs_list_l; double occ, exx_frac, occ_alpha; - double _Complex *rhs, *Vi; + double _Complex *rhs, *sol; Ns = pSPARC->Nstates; Nkpts_hf = pSPARC->Nkpts_hf; @@ -359,9 +430,9 @@ void evaluate_exact_exchange_potential_kpt(SPARC_OBJ *pSPARC, double _Complex *X int size_k_po = ldpo * Ns; /********************************************************************/ - rhs_list_i = (int*) calloc(ncol * Ns * Nkpts_hf, sizeof(int)); - rhs_list_j = (int*) calloc(ncol * Ns * Nkpts_hf, sizeof(int)); - rhs_list_l = (int*) calloc(ncol * Ns * Nkpts_hf, sizeof(int)); + rhs_list_i = (int*) malloc(ncol * Ns * Nkpts_hf * sizeof(int)); + rhs_list_j = (int*) malloc(ncol * Ns * Nkpts_hf * sizeof(int)); + rhs_list_l = (int*) malloc(ncol * Ns * Nkpts_hf * sizeof(int)); assert(rhs_list_i != NULL && rhs_list_j != NULL && rhs_list_l != NULL); // Find the number of Poisson's equation required to be solved @@ -390,17 +461,14 @@ void evaluate_exact_exchange_potential_kpt(SPARC_OBJ *pSPARC, double _Complex *X return; } - batch_num_rhs = pSPARC->EXXMem_batch == 0 ? - num_rhs : pSPARC->EXXMem_batch * size; + batch_num_rhs = pSPARC->ExxMemBatch == 0 ? + num_rhs : pSPARC->ExxMemBatch * size; NL = (num_rhs - 1) / batch_num_rhs + 1; // number of loops required rhs = (double _Complex *)malloc(sizeof(double _Complex) * DMnd * batch_num_rhs); // right hand sides of Poisson's equation - Vi = (double _Complex *)malloc(sizeof(double _Complex) * DMnd * batch_num_rhs); // the solution for each rhs - kpt_k_list = (int *) calloc (sizeof(int), batch_num_rhs); // list of k vector - kpt_q_list = (int *) calloc (sizeof(int), batch_num_rhs); // list of q vector - assert(rhs != NULL && Vi != NULL && kpt_k_list != NULL && kpt_q_list != NULL); + sol = (double _Complex *)malloc(sizeof(double _Complex) * DMnd * batch_num_rhs); // the solution for each rhs + assert(rhs != NULL && sol != NULL); - for (i = 0; i < batch_num_rhs; i ++) kpt_k_list[i] = kpt_k + pSPARC->kpt_start_indx; /*************** Solve all Poisson's equation and apply to X ****************/ for (loop = 0; loop < NL; loop ++) { base = batch_num_rhs*loop; @@ -410,7 +478,6 @@ void evaluate_exact_exchange_potential_kpt(SPARC_OBJ *pSPARC, double _Complex *X l = rhs_list_l[count]; ll = pSPARC->kpthf_ind[l]; // ll w.r.t. Nkpts_sym, for occ ll_red = pSPARC->kpthf_ind_red[l]; // ll_red w.r.t. Nkpts_hf_red, for psi - kpt_q_list[count-base] = l; if (pSPARC->kpthf_pn[l] == 1) { for (k = 0; k < DMnd; k++) rhs[k + (count-base)*DMnd] = conj(psi_outer[k + j*ldpo + ll_red*size_k_po]) * X[k + i*ldx]; @@ -421,7 +488,7 @@ void evaluate_exact_exchange_potential_kpt(SPARC_OBJ *pSPARC, double _Complex *X } // Solve all Poisson's equation - poissonSolve_kpt(pSPARC, rhs, pSPARC->pois_FFT_const, count-base, DMnd, dims, Vi, kpt_k_list, kpt_q_list, comm); + poissonSolve_kpt(pSPARC, rhs, pSPARC->pois_const, count-base, DMnd, sol, kpt_k + pSPARC->kpt_start_indx, l, comm); // Apply exact exchange potential to vector X for (count = batch_num_rhs*loop; count < min(batch_num_rhs*(loop+1),num_rhs); count++) { @@ -434,21 +501,19 @@ void evaluate_exact_exchange_potential_kpt(SPARC_OBJ *pSPARC, double _Complex *X occ_alpha = occ * exx_frac; if (pSPARC->kpthf_pn[l] == 1) { for (k = 0; k < DMnd; k++) - Hx[k + i*ldhx] -= occ_alpha * pSPARC->kptWts_hf * psi_outer[k + j*ldpo + ll_red*size_k_po] * Vi[k + (count-base)*DMnd] / pSPARC->dV; + Hx[k + i*ldhx] -= occ_alpha * pSPARC->kptWts_hf * psi_outer[k + j*ldpo + ll_red*size_k_po] * sol[k + (count-base)*DMnd] / pSPARC->dV; } else { for (k = 0; k < DMnd; k++) - Hx[k + i*ldhx] -= occ_alpha * pSPARC->kptWts_hf * conj(psi_outer[k + j*ldpo + ll_red*size_k_po]) * Vi[k + (count-base)*DMnd] / pSPARC->dV; + Hx[k + i*ldhx] -= occ_alpha * pSPARC->kptWts_hf * conj(psi_outer[k + j*ldpo + ll_red*size_k_po]) * sol[k + (count-base)*DMnd] / pSPARC->dV; } } } free(rhs); - free(Vi); + free(sol); free(rhs_list_i); free(rhs_list_j); free(rhs_list_l); - free(kpt_k_list); - free(kpt_q_list); } @@ -472,7 +537,7 @@ void evaluate_exact_exchange_potential_ACE_kpt(SPARC_OBJ *pSPARC, Nstates_occ = pSPARC->Nstates_occ; size_k_xi = ldxi * Nstates_occ; double _Complex alpha = 1.0, beta = 0.0; - double _Complex *Xi_times_psi = (double _Complex *) calloc(Nstates_occ * ncol, sizeof(double _Complex)); + double _Complex *Xi_times_psi = (double _Complex *) malloc(Nstates_occ * ncol * sizeof(double _Complex)); assert(Xi_times_psi != NULL); MPI_Comm_rank(MPI_COMM_WORLD, &rank); @@ -515,9 +580,9 @@ void evaluate_exact_exchange_potential_ACE_kpt(SPARC_OBJ *pSPARC, void evaluate_exact_exchange_energy_kpt(SPARC_OBJ *pSPARC) { if (pSPARC->spincomm_index < 0 || pSPARC->kptcomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; int i, j, k, l, ll, ll_red, m, grank, rank, size; - int Ns, Ns_loc, DMnd, DMndsp, dims[3], num_rhs, batch_num_rhs, NL, loop, base; + int Ns, Ns_loc, DMnd, DMndsp, num_rhs, batch_num_rhs, NL, loop, base; double occ_i, occ_j, *occ_outer; - double _Complex *rhs, *Vi, *psi_outer, *psi, *xi; + double _Complex *rhs, *sol, *psi_outer, *psi, *xi; MPI_Comm comm; DMnd = pSPARC->Nd_d_dmcomm; @@ -536,24 +601,16 @@ void evaluate_exact_exchange_energy_kpt(SPARC_OBJ *pSPARC) { MPI_Comm_rank(comm, &rank); MPI_Comm_size(comm, &size); -#ifdef DEBUG - double t1, t2; - t1 = MPI_Wtime(); -#endif - if (pSPARC->ACEFlag == 0) { + if (pSPARC->ExxAcc == 0) { int size_k = DMndsp * Nband; int size_k_ = DMndsp * Ns; int occ_outer_shift = pSPARC->Nstates * pSPARC->Nkpts_sym; - dims[0] = pSPARC->npNdx; - dims[1] = pSPARC->npNdy; - dims[2] = pSPARC->npNdz; - - int *rhs_list_i, *rhs_list_j, *rhs_list_l, *rhs_list_m, *kpt_k_list, *kpt_q_list; - rhs_list_i = (int*) calloc(Ns_loc * Ns * Nkpts_hf, sizeof(int)); - rhs_list_j = (int*) calloc(Ns_loc * Ns * Nkpts_hf, sizeof(int)); - rhs_list_l = (int*) calloc(Ns_loc * Ns * Nkpts_hf, sizeof(int)); - rhs_list_m = (int*) calloc(Ns_loc * Ns * Nkpts_hf, sizeof(int)); + int *rhs_list_i, *rhs_list_j, *rhs_list_l, *rhs_list_m; + rhs_list_i = (int*) malloc(Ns_loc * Ns * Nkpts_hf * sizeof(int)); + rhs_list_j = (int*) malloc(Ns_loc * Ns * Nkpts_hf * sizeof(int)); + rhs_list_l = (int*) malloc(Ns_loc * Ns * Nkpts_hf * sizeof(int)); + rhs_list_m = (int*) malloc(Ns_loc * Ns * Nkpts_hf * sizeof(int)); assert(rhs_list_i != NULL && rhs_list_j != NULL && rhs_list_l != NULL && rhs_list_m != NULL); for (int spinor = 0; spinor < pSPARC->Nspinor_spincomm; spinor ++) { @@ -584,14 +641,12 @@ void evaluate_exact_exchange_energy_kpt(SPARC_OBJ *pSPARC) { num_rhs = count; if (count > 0) { - batch_num_rhs = pSPARC->EXXMem_batch == 0 ? num_rhs : pSPARC->EXXMem_batch * size; + batch_num_rhs = pSPARC->ExxMemBatch == 0 ? num_rhs : pSPARC->ExxMemBatch * size; NL = (num_rhs - 1) / batch_num_rhs + 1; // number of loops required rhs = (double _Complex *)malloc(sizeof(double _Complex) * DMnd * batch_num_rhs); // right hand sides of Poisson's equation - Vi = (double _Complex *)malloc(sizeof(double _Complex) * DMnd * batch_num_rhs); // the solution for each rhs - kpt_k_list = (int *) calloc (sizeof(int), batch_num_rhs); // list of k vector - kpt_q_list = (int *) calloc (sizeof(int), batch_num_rhs); // list of q vector - assert(rhs != NULL && Vi != NULL && kpt_k_list != NULL && kpt_q_list != NULL); + sol = (double _Complex *)malloc(sizeof(double _Complex) * DMnd * batch_num_rhs); // the solution for each rhs + assert(rhs != NULL && sol != NULL); for (loop = 0; loop < NL; loop ++) { base = batch_num_rhs*loop; @@ -602,8 +657,6 @@ void evaluate_exact_exchange_energy_kpt(SPARC_OBJ *pSPARC) { m = rhs_list_m[count]; // k-point indx of Xorb ll = pSPARC->kpthf_ind[l]; // ll w.r.t. Nkpts_sym, for occ ll_red = pSPARC->kpthf_ind_red[l]; // ll_red w.r.t. Nkpts_hf_red, for psi - kpt_k_list[count-base] = m + pSPARC->kpt_start_indx; - kpt_q_list[count-base] = l; if (pSPARC->kpthf_pn[l] == 1) { for (k = 0; k < DMnd; k++) rhs[k + (count-base)*DMnd] = conj(psi_outer[k + j*DMndsp + ll_red*size_k_]) * psi[k + i*DMndsp + m*size_k]; @@ -614,7 +667,7 @@ void evaluate_exact_exchange_energy_kpt(SPARC_OBJ *pSPARC) { } // Solve all Poisson's equation - poissonSolve_kpt(pSPARC, rhs, pSPARC->pois_FFT_const, count-base, DMnd, dims, Vi, kpt_k_list, kpt_q_list, comm); + poissonSolve_kpt(pSPARC, rhs, pSPARC->pois_const, count-base, DMnd, sol, m + pSPARC->kpt_start_indx, l, comm); for (count = batch_num_rhs*loop; count < min(batch_num_rhs*(loop+1),num_rhs); count++) { i = rhs_list_i[count]; @@ -629,7 +682,7 @@ void evaluate_exact_exchange_energy_kpt(SPARC_OBJ *pSPARC) { // TODO: use a temp array to reduce the MPI_Allreduce time to 1 double _Complex temp = 0.0; for (k = 0; k < DMnd; k++){ - temp += (conj(rhs[k + (count-base)*DMnd]) * Vi[k + (count-base)*DMnd]); + temp += (conj(rhs[k + (count-base)*DMnd]) * sol[k + (count-base)*DMnd]); } if (size > 1) MPI_Allreduce(MPI_IN_PLACE, &temp, 1, MPI_DOUBLE_COMPLEX, MPI_SUM, pSPARC->dmcomm); @@ -638,9 +691,7 @@ void evaluate_exact_exchange_energy_kpt(SPARC_OBJ *pSPARC) { } free(rhs); - free(Vi); - free(kpt_k_list); - free(kpt_q_list); + free(sol); } } free(rhs_list_i); @@ -657,7 +708,7 @@ void evaluate_exact_exchange_energy_kpt(SPARC_OBJ *pSPARC) { int Nband_bandcomm_M = pSPARC->Nband_bandcomm_M; double _Complex alpha = 1.0, beta = 0.0; - double _Complex *Xi_times_psi = (double _Complex *) calloc(Nband_bandcomm_M * Nstates_occ, sizeof(double _Complex)); + double _Complex *Xi_times_psi = (double _Complex *) malloc(Nband_bandcomm_M * Nstates_occ * sizeof(double _Complex)); assert(Xi_times_psi != NULL); for (int kpt_k = 0; kpt_k < pSPARC->Nkpts_kptcomm; kpt_k++) { @@ -668,9 +719,17 @@ void evaluate_exact_exchange_energy_kpt(SPARC_OBJ *pSPARC) { for (int spinor = 0; spinor < pSPARC->Nspinor_spincomm; spinor++) { occ_outer = (pSPARC->spin_typ == 1) ? (pSPARC->occ_outer + spinor * occ_outer_shift) : pSPARC->occ_outer; - // perform matrix multiplication psi' * X using ScaLAPACK routines - cblas_zgemm( CblasColMajor, CblasConjTrans, CblasNoTrans, Nband_bandcomm_M, Nstates_occ, DMnd, - &alpha, psi + spinor*DMnd, DMndsp, xi + spinor*DMnd, DMndsp, &beta, Xi_times_psi, Nband_bandcomm_M); + #ifdef ACCELGT + if (pSPARC->useACCEL == 1) { + ACCEL_ZGEMM( CblasColMajor, CblasConjTrans, CblasNoTrans, Nband_bandcomm_M, Nstates_occ, DMnd, + &alpha, psi + spinor*DMnd, DMndsp, xi + spinor*DMnd, DMndsp, &beta, Xi_times_psi, Nband_bandcomm_M); + } else + #endif // ACCELGT + { + // perform matrix multiplication psi' * X using ScaLAPACK routines + cblas_zgemm( CblasColMajor, CblasConjTrans, CblasNoTrans, Nband_bandcomm_M, Nstates_occ, DMnd, + &alpha, psi + spinor*DMnd, DMndsp, xi + spinor*DMnd, DMndsp, &beta, Xi_times_psi, Nband_bandcomm_M); + } if (size > 1) { // sum over all processors in dmcomm @@ -705,12 +764,6 @@ void evaluate_exact_exchange_energy_kpt(SPARC_OBJ *pSPARC) { pSPARC->Eexx /= (pSPARC->Nspin + 0.0); pSPARC->Eexx *= -pSPARC->exx_frac; - -#ifdef DEBUG - t2 = MPI_Wtime(); -if(!grank) - printf("\nEvaluating Exact exchange energy took: %.3f ms\nExact exchange energy %.6f.\n", (t2-t1)*1e3, pSPARC->Eexx); -#endif } @@ -721,140 +774,121 @@ if(!grank) * Note: only FFT method is supported in current version. * TODO: add method in real space. */ -void poissonSolve_kpt(SPARC_OBJ *pSPARC, double _Complex *rhs, double *pois_FFT_const, int ncol, int DMnd, - int *dims, double _Complex *Vi, int *kpt_k_list, int *kpt_q_list, MPI_Comm comm) +void poissonSolve_kpt(SPARC_OBJ *pSPARC, double _Complex *rhs, double *pois_const, int ncol, int DMnd, + double _Complex *sol, int kpt_k, int kpt_q, MPI_Comm comm) { - int i, k, lsize, lrank, ncolp; - int *sendcounts, *sdispls, *recvcounts, *rdispls, **DMVertices, *ncolpp; - int coord_comm[3], gridsizes[3], DNx, DNy, DNz, Nd, Nx, Ny, Nz, kq_shift; - double _Complex *rhs_loc, *Vi_loc, *rhs_loc_order, *Vi_loc_order, *f; - sendcounts = sdispls = recvcounts = rdispls = ncolpp = NULL; - rhs_loc = Vi_loc = rhs_loc_order = Vi_loc_order = f = NULL; - DMVertices = NULL; - - MPI_Comm_size(comm, &lsize); - MPI_Comm_rank(comm, &lrank); - Nd = pSPARC->Nd; - Nx = pSPARC->Nx; Ny = pSPARC->Ny; Nz = pSPARC->Nz; - ncolp = ncol / lsize + ((lrank < ncol % lsize) ? 1 : 0); - kq_shift = 0; // start index for k&q for each process + int size, rank; + int *sendcounts, *sdispls, *recvcounts, *rdispls; + sendcounts = sdispls = recvcounts = rdispls = NULL; + double _Complex *rhs_loc, *sol_loc, *rhs_loc_order, *sol_loc_order; + rhs_loc = sol_loc = rhs_loc_order = sol_loc_order = NULL; + int (*DMVertices)[6] = NULL; + + MPI_Comm_size(comm, &size); + MPI_Comm_rank(comm, &rank); + int Nd = pSPARC->Nd; + int Nx = pSPARC->Nx; + int Ny = pSPARC->Ny; + int Nz = pSPARC->Nz; + int gridsizes[3] = {Nx, Ny, Nz}; + int ncolp = ncol / size + ((rank < ncol % size) ? 1 : 0); + int kq_shift = 0; // start index for k&q for each process /********************************************************************/ - if (lsize > 1){ +#ifdef DEBUG + double t1, t2; +#endif + + if (size > 1){ // variables for RHS storage rhs_loc = (double _Complex *) malloc(sizeof(double _Complex) * ncolp * Nd); rhs_loc_order = (double _Complex *) malloc(sizeof(double _Complex) * Nd * ncolp); - - // number of columns per proc - ncolpp = (int*) malloc(sizeof(int) * lsize); + DMVertices = (int (*)[6]) malloc(sizeof(int[6])*size); // variables for alltoallv - sendcounts = (int*) malloc(sizeof(int)*lsize); - sdispls = (int*) malloc(sizeof(int)*lsize); - recvcounts = (int*) malloc(sizeof(int)*lsize); - rdispls = (int*) malloc(sizeof(int)*lsize); - DMVertices = (int**) malloc(sizeof(int*)*lsize); - assert(rhs_loc != NULL && rhs_loc_order != NULL && ncolpp != NULL && - sendcounts != NULL && sdispls != NULL && recvcounts != NULL && - rdispls != NULL && DMVertices!= NULL); - - for (k = 0; k < lsize; k++) { - DMVertices[k] = (int*) malloc(sizeof(int)*6); - assert(DMVertices[k] != NULL); - } - /********************************************************************/ + sendcounts = (int*) malloc(sizeof(int)*size); + sdispls = (int*) malloc(sizeof(int)*size); + recvcounts = (int*) malloc(sizeof(int)*size); + rdispls = (int*) malloc(sizeof(int)*size); + assert(rhs_loc != NULL && rhs_loc_order != NULL && + sendcounts != NULL && sdispls != NULL && recvcounts != NULL && rdispls != NULL); - // separate equations to different processes in the dmcomm or kptcomm_topo - for (i = 0; i < lsize; i++) { - ncolpp[i] = ncol / lsize + ((i < ncol % lsize) ? 1 : 0); - } - - for (i = 0; i < lrank; i++) - kq_shift += ncolpp[i]; - - // this part of codes copied from parallelization.c - gridsizes[0] = Nx; gridsizes[1] = Ny; gridsizes[2] = Nz; - // compute variables required by gatherv and scatterv - for (i = 0; i < lsize; i++) { - MPI_Cart_coords(comm, i, 3, coord_comm); - // find size of distributed domain over comm - DNx = block_decompose(gridsizes[0], dims[0], coord_comm[0]); - DNy = block_decompose(gridsizes[1], dims[1], coord_comm[1]); - DNz = block_decompose(gridsizes[2], dims[2], coord_comm[2]); - // Here DMVertices [1][3][5] is not the same as they are in parallelization - DMVertices[i][0] = block_decompose_nstart(gridsizes[0], dims[0], coord_comm[0]); - DMVertices[i][1] = DNx; // stores number of nodes instead of coordinates of end nodes - DMVertices[i][2] = block_decompose_nstart(gridsizes[1], dims[1], coord_comm[1]); - DMVertices[i][3] = DNy; // stores number of nodes instead of coordinates of end nodes - DMVertices[i][4] = block_decompose_nstart(gridsizes[2], dims[2], coord_comm[2]); - DMVertices[i][5] = DNz; // stores number of nodes instead of coordinates of end nodes - } - - sdispls[0] = 0; - rdispls[0] = 0; - for (i = 0; i < lsize; i++) { - sendcounts[i] = ncolpp[i] * DMnd; - recvcounts[i] = ncolp * DMVertices[i][1] * DMVertices[i][3] * DMVertices[i][5]; - if (i < lsize - 1) { - sdispls[i+1] = sdispls[i] + sendcounts[i]; - rdispls[i+1] = rdispls[i] + recvcounts[i]; - } - } + parallel_info_dp2bp(gridsizes, DMnd, ncol, DMVertices, sendcounts, sdispls, recvcounts, rdispls, &kq_shift, 1, comm); /********************************************************************/ +#ifdef DEBUG + t1 = MPI_Wtime(); +#endif MPI_Alltoallv(rhs, sendcounts, sdispls, MPI_DOUBLE_COMPLEX, rhs_loc, recvcounts, rdispls, MPI_DOUBLE_COMPLEX, comm); - +#ifdef DEBUG + t2 = MPI_Wtime(); + pSPARC->Exxtime_comm += (t2-t1); +#endif // rhs_full needs rearrangement - block_dp_to_cart((void *) rhs_loc, ncolp, DMVertices, rdispls, lsize, + block_dp_to_cart((void *) rhs_loc, ncolp, DMVertices, rdispls, size, Nx, Ny, Nd, (void *) rhs_loc_order, sizeof(double _Complex)); free(rhs_loc); - // variable for local result Vi - Vi_loc = (double _Complex *) malloc(sizeof(double _Complex) * Nd * ncolp); - assert(Vi_loc != NULL); + // variable for local result sol + sol_loc = (double _Complex *) malloc(sizeof(double _Complex) * Nd * ncolp); + assert(sol_loc != NULL); } else { // if the size of comm is 1, there is no need to scatter and rearrange the results - // when applying phase factor, rhs will be changed. So get a copy. - rhs_loc_order = (double _Complex *) malloc(sizeof(double _Complex) * Nd * ncolp); - assert(rhs_loc_order != NULL); - for (i = 0; i < Nd * ncolp; i++) - rhs_loc_order[i] = rhs[i]; - Vi_loc = Vi; + rhs_loc_order = rhs; + sol_loc = sol; } - if (pSPARC->EXXMeth_Flag == 0) { // Solve in Fourier Space - pois_fft_kpt(pSPARC, rhs_loc_order, pois_FFT_const, ncolp, Vi_loc, kpt_k_list + kq_shift, kpt_q_list + kq_shift); +#ifdef DEBUG + t1 = MPI_Wtime(); +#endif + + if (pSPARC->ExxMethod == 0) { + // solve by fft + pois_fft_kpt(pSPARC, rhs_loc_order, pois_const, ncolp, sol_loc, kpt_k, kpt_q); } else { - // TODO: Add method for solving in real space. + // solve by kron + pois_kron_kpt(pSPARC, rhs_loc_order, pois_const, ncolp, sol_loc, kpt_k, kpt_q); } - - free(rhs_loc_order); - if (lsize > 1) { - Vi_loc_order = (double _Complex *) malloc(sizeof(double _Complex)* Nd * ncolp); - assert(Vi_loc_order != NULL); +#ifdef DEBUG + t2 = MPI_Wtime(); + pSPARC->Exxtime_solver += (t2-t1); +#endif + + if (size > 1) + free(rhs_loc_order); - // Vi_loc needs rearrangement - cart_to_block_dp((void *) Vi_loc, ncolp, DMVertices, lsize, - Nx, Ny, Nd, (void *) Vi_loc_order, sizeof(double _Complex)); + if (size > 1) { + sol_loc_order = (double _Complex *) malloc(sizeof(double _Complex)* Nd * ncolp); + assert(sol_loc_order != NULL); - MPI_Alltoallv(Vi_loc_order, recvcounts, rdispls, MPI_DOUBLE_COMPLEX, - Vi, sendcounts, sdispls, MPI_DOUBLE_COMPLEX, comm); + // sol_loc needs rearrangement + cart_to_block_dp((void *) sol_loc, ncolp, DMVertices, size, + Nx, Ny, Nd, (void *) sol_loc_order, sizeof(double _Complex)); - free(Vi_loc_order); +#ifdef DEBUG + t1 = MPI_Wtime(); +#endif + + MPI_Alltoallv(sol_loc_order, recvcounts, rdispls, MPI_DOUBLE_COMPLEX, + sol, sendcounts, sdispls, MPI_DOUBLE_COMPLEX, comm); + +#ifdef DEBUG + t2 = MPI_Wtime(); + pSPARC->Exxtime_comm += (t2-t1); +#endif + + free(sol_loc_order); } /********************************************************************/ - if (lsize > 1){ - free(Vi_loc); - free(ncolpp); + if (size > 1){ + free(sol_loc); free(sendcounts); free(sdispls); free(recvcounts); free(rdispls); - for (k = 0; k < lsize; k++) - free(DMVertices[k]); free(DMVertices); } } @@ -864,78 +898,121 @@ void poissonSolve_kpt(SPARC_OBJ *pSPARC, double _Complex *rhs, double *pois_FFT_ /** * @brief Solve Poisson's equation using FFT in Fourier Space - in k-point case. * - * @param rhs_loc_order complete RHS of poisson's equations without parallelization. - * @param pois_FFT_const constant for solving possion's equations - * @param ncolp Number of poisson's equations to be solved. - * @param Vi_loc complete solutions of poisson's equations without parallelization. - * @param kpt_k_list List of global index of k Bloch wave vector - * @param kpt_q_list List of global index of q Bloch wave vector + * @param rhs complete RHS of poisson's equations without parallelization. + * @param pois_const constant for solving possion's equations + * @param ncol Number of poisson's equations to be solved. + * @param sol complete solutions of poisson's equations without parallelization. + * @param kpt_k global index of k Bloch wave vector + * @param kpt_q global index of q Bloch wave vector * Note: Assuming the RHS is periodic with Bloch wave vector (k - q). * Note: This function is complete localized. */ -void pois_fft_kpt(SPARC_OBJ *pSPARC, double _Complex *rhs_loc_order, double *pois_FFT_const, - int ncolp, double _Complex *Vi_loc, int *kpt_k_list, int *kpt_q_list) +void pois_fft_kpt(SPARC_OBJ *pSPARC, double _Complex *rhs, double *pois_const, + int ncol, double _Complex *sol, int kpt_k, int kpt_q) { #define Kptshift_map(i,j) Kptshift_map[i+j*pSPARC->Nkpts_sym] - if (ncolp == 0) return; - int i, j, l, Nd, Nx, Ny, Nz; - int *Kptshift_map; - double *alpha; - double _Complex *rhs_bar; + if (ncol == 0) return; - Nd = pSPARC->Nd; - Nx = pSPARC->Nx; Ny = pSPARC->Ny; Nz = pSPARC->Nz; - rhs_bar = (double _Complex*) malloc(sizeof(double _Complex) * Nd * ncolp); + int Nd = pSPARC->Nd; + int Nx = pSPARC->Nx, Ny = pSPARC->Ny, Nz = pSPARC->Nz; + double _Complex *rhs_bar = (double _Complex*) malloc(sizeof(double _Complex) * Nd * ncol); assert(rhs_bar != NULL); - Kptshift_map = pSPARC->Kptshift_map; - /********************************************************************/ - - apply_phase_factor(pSPARC, rhs_loc_order, ncolp, "N", kpt_k_list, kpt_q_list); - - // FFT + int *Kptshift_map = pSPARC->Kptshift_map; + double *alpha; + + // don't want to change rhs + double _Complex *rhs_ = (double _Complex *) malloc(sizeof(double _Complex) * Nd * ncol); + #if defined(USE_MKL) MKL_LONG dim_sizes[3] = {Nz, Ny, Nx}; MKL_LONG strides_out[4] = {0, Ny*Nx, Nx, 1}; - - for (i = 0; i < ncolp; i++) - MKL_MDFFT(rhs_loc_order + i * Nd, dim_sizes, strides_out, rhs_bar + i * Nd); #elif defined(USE_FFTW) int dim_sizes[3] = {Nz, Ny, Nx}; +#endif + /********************************************************************/ + + memcpy(rhs_, rhs, sizeof(double _Complex) * Nd * ncol); + apply_phase_factor(pSPARC, rhs_, ncol, "N", kpt_k, kpt_q); - for (i = 0; i < ncolp; i++) - FFTW_MDFFT(dim_sizes, rhs_loc_order + i * Nd, rhs_bar + i * Nd); + // FFT +#if defined(USE_MKL) + MKL_MDFFT_batch(rhs_, ncol, dim_sizes, Nd, rhs_bar, strides_out, Nd); +#elif defined(USE_FFTW) + FFTW_MDFFT_batch(dim_sizes, ncol, rhs_, Nd, rhs_bar, Nd); #endif - // multiplied by alpha - for (j = 0; j < ncolp; j++) { - l = Kptshift_map(kpt_k_list[j], kpt_q_list[j]); + int cnt = 0; + for (int n = 0; n < ncol; n++) { + int l = Kptshift_map(kpt_k, kpt_q); if (!l) { - alpha = pois_FFT_const + Nd * (pSPARC->Nkpts_shift - 1); + alpha = pois_const + Nd * (pSPARC->Nkpts_shift - 1); } else { - alpha = pois_FFT_const + Nd * (l - 1); + alpha = pois_const + Nd * (l - 1); } - for (i = 0; i < Nd; i++) { - rhs_bar[i + j*Nd] = creal(rhs_bar[i + j*Nd]) * alpha[i] - + (cimag(rhs_bar[i + j*Nd]) * alpha[i]) * I; + // multiplied by alpha + for (int i = 0; i < Nd; i++) { + rhs_bar[cnt] = creal(rhs_bar[cnt]) * alpha[i] + + (cimag(rhs_bar[cnt]) * alpha[i]) * I; + cnt++; } } // iFFT -#if defined(USE_MKL) - for (i = 0; i < ncolp; i++) - MKL_MDiFFT(rhs_bar + i * Nd, dim_sizes, strides_out, Vi_loc + i * Nd); +#if defined(USE_MKL) + MKL_MDiFFT_batch(rhs_bar, ncol, dim_sizes, Nd, sol, strides_out, Nd); #elif defined(USE_FFTW) - for (i = 0; i < ncolp; i++) - FFTW_MDiFFT(dim_sizes, rhs_bar + i * Nd, Vi_loc + i * Nd); + FFTW_MDiFFT_batch(dim_sizes, ncol, rhs_bar, Nd, sol, Nd); #endif - apply_phase_factor(pSPARC, Vi_loc, ncolp, "P", kpt_k_list, kpt_q_list); + apply_phase_factor(pSPARC, sol, ncol, "P", kpt_k, kpt_q); free(rhs_bar); + free(rhs_); #undef Kptshift_map } +/** + * @brief Solve Poisson's equation using Kronecker product Lapacian + * + * @param rhs complete RHS of poisson's equations without parallelization. + * @param pois_const constant for solving possion's equations + * @param ncol Number of poisson's equations to be solved. + * @param sol complete solutions of poisson's equations without parallelization. + * @param kpt_k global index of k Bloch wave vector + * @param kpt_q global index of q Bloch wave vector + * Note: Assuming the RHS is periodic with Bloch wave vector (k - q). + * Note: This function is complete localized. + */ +void pois_kron_kpt(SPARC_OBJ *pSPARC, double _Complex *rhs, double *pois_const, + int ncol, double _Complex *sol, int kpt_k, int kpt_q) +{ +#define Kptshift_map(i,j) Kptshift_map[i+j*pSPARC->Nkpts_sym] + if (ncol == 0) return; + + int Nd = pSPARC->Nd; + int Nx = pSPARC->Nx, Ny = pSPARC->Ny, Nz = pSPARC->Nz; + int *Kptshift_map = pSPARC->Kptshift_map; + /********************************************************************/ + + for (int n = 0; n < ncol; n++) { + int l = Kptshift_map(kpt_k, kpt_q); + KRON_LAP* kron_lap; double *alpha; + if (!l) { + alpha = pois_const + Nd * (pSPARC->Nkpts_shift - 1); + kron_lap = pSPARC->kron_lap_exx[pSPARC->Nkpts_shift - 1]; + } else { + alpha = pois_const + Nd * (l - 1); + kron_lap = pSPARC->kron_lap_exx[l-1]; + } + LAP_KRON_COMPLEX(Nx, Ny, Nz, kron_lap->Vx_kpt, kron_lap->Vy_kpt, kron_lap->Vz_kpt, + kron_lap->VyH_kpt, kron_lap->VzH_kpt, rhs + n*Nd, alpha, sol + n*Nd); + } +#undef Kptshift_map +} + + + /** * @brief Gather psi_outer_kpt and occupations in other bandcomms and kptcomms * @@ -969,7 +1046,7 @@ void gather_psi_occ_outer_kpt(SPARC_OBJ *pSPARC, double _Complex *psi_outer_kpt, int shift_spn_occ = Ns * pSPARC->Nkpts_kptcomm; // local arrangement of psi - if (pSPARC->ACEFlag == 0) { + if (pSPARC->ExxAcc == 0) { int count = 0; for (k = 0; k < pSPARC->Nkpts_kptcomm; k++) { if (!pSPARC->kpthf_flag_kptcomm[k]) continue; @@ -987,7 +1064,7 @@ void gather_psi_occ_outer_kpt(SPARC_OBJ *pSPARC, double _Complex *psi_outer_kpt, /********************************************************************/ - if (pSPARC->ACEFlag == 0) { + if (pSPARC->ExxAcc == 0) { if (blacs_size > 1) { // First step, gather all required bands across blacscomm within each kptcomm for (i = 0 ; i < Nkpts_hf_kptcomm; i ++) @@ -1025,7 +1102,7 @@ void gather_psi_occ_outer_kpt(SPARC_OBJ *pSPARC, double _Complex *psi_outer_kpt, } /********************************************************************/ - if (pSPARC->flag_kpttopo_dm && pSPARC->ACEFlag == 0) { + if (pSPARC->flag_kpttopo_dm && pSPARC->ExxAcc == 0) { int rank_kptcomm_topo; int NsNkNsp = pSPARC->Nstates * pSPARC->Nkpts_sym * pSPARC->Nspin_spincomm; MPI_Comm_rank(pSPARC->kptcomm_topo, &rank_kptcomm_topo); @@ -1047,11 +1124,11 @@ void gather_psi_occ_outer_kpt(SPARC_OBJ *pSPARC, double _Complex *psi_outer_kpt, * @param vec vectors to be applied phase factors * @param ncol number of columns of vectors * @param NorP "N" is for negative phase factor, "P" is for positive. - * @param kpt_k_list list of global k-point index for k - * @param kpt_q_list list of global k-point index for q + * @param kpt_k global k-point index for k + * @param kpt_q global k-point index for q * Note: Assuming the shifts is introduced by wave vector (k - q) */ -void apply_phase_factor(SPARC_OBJ *pSPARC, double _Complex *vec, int ncol, char *NorP, int *kpt_k_list, int *kpt_q_list) +void apply_phase_factor(SPARC_OBJ *pSPARC, double _Complex *vec, int ncol, char *NorP, int kpt_k, int kpt_q) { #define Kptshift_map(i,j) Kptshift_map[i+j*pSPARC->Nkpts_sym] @@ -1073,7 +1150,7 @@ void apply_phase_factor(SPARC_OBJ *pSPARC, double _Complex *vec, int ncol, char Kptshift_map = pSPARC->Kptshift_map; for (col = 0; col < ncol; col ++) { - l = Kptshift_map(kpt_k_list[col], kpt_q_list[col]); + l = Kptshift_map(kpt_k, kpt_q); if (!l) continue; // nothing for 0 shift for (i = 0; i < Nd; i++) vec[i + col * Nd] *= phase[i + (l-1) * Nd]; @@ -1119,7 +1196,7 @@ void allocate_ACE_kpt(SPARC_OBJ *pSPARC) { pSPARC->Nstates_occ_list[spn_i] = count; } // Apply ExxAceVal_state here - Nstates_occ += pSPARC->EXXACEVal_state; + Nstates_occ += pSPARC->EeeAceValState; Nstates_occ = min(Nstates_occ, pSPARC->Nstates); // Ensure Nstates_occ is less or equal to Nstates // Note: occupations are only correct in dmcomm. @@ -1146,10 +1223,10 @@ void allocate_ACE_kpt(SPARC_OBJ *pSPARC) { } // Xi, ACE operator - pSPARC->Xi_kpt = (double _Complex *) calloc(DMndsp * Nstates_occ * pSPARC->Nkpts_kptcomm, sizeof(double _Complex)); + pSPARC->Xi_kpt = (double _Complex *) malloc(DMndsp * Nstates_occ * pSPARC->Nkpts_kptcomm * sizeof(double _Complex)); // Storage of ACE operator in kptcomm_topo pSPARC->Xi_kptcomm_topo_kpt = - (double _Complex *)calloc(pSPARC->Nd_d_kptcomm * pSPARC->Nspinor_spincomm * Nstates_occ * pSPARC->Nkpts_kptcomm, sizeof(double _Complex)); + (double _Complex *)malloc(pSPARC->Nd_d_kptcomm * pSPARC->Nspinor_spincomm * Nstates_occ * pSPARC->Nkpts_kptcomm * sizeof(double _Complex)); assert(pSPARC->Xi_kpt != NULL && pSPARC->Xi_kptcomm_topo_kpt != NULL); pSPARC->Nstates_occ = Nstates_occ; } @@ -1159,42 +1236,6 @@ void allocate_ACE_kpt(SPARC_OBJ *pSPARC) { else { pSPARC->Nband_bandcomm_M = min(pSPARC->Nband_bandcomm, Nstates_occ - pSPARC->band_start_indx); } - -#if defined(USE_MKL) || defined(USE_SCALAPACK) - // create SCALAPACK information for ACE operator - int nprow, npcol, myrow, mycol; - // get coord of each process in original context - Cblacs_gridinfo( pSPARC->ictxt_blacs, &nprow, &npcol, &myrow, &mycol ); - int ZERO = 0, mb, nb, llda, info; - mb = max(1, Nstates_occ); - nb = mb; - // nb = (pSPARC->Nstates - 1) / pSPARC->npband + 1; // equal to ceil(Nstates/npband), for int only - // set up descriptor for storage of orbitals in ictxt_blacs (original) - llda = mb; - if (pSPARC->bandcomm_index != -1 && pSPARC->dmcomm != MPI_COMM_NULL) { - descinit_(pSPARC->desc_M, &Nstates_occ, &Nstates_occ, - &mb, &nb, &ZERO, &ZERO, &pSPARC->ictxt_blacs, &llda, &info); - pSPARC->nrows_M = numroc_( &Nstates_occ, &mb, &myrow, &ZERO, &nprow); - pSPARC->ncols_M = numroc_( &Nstates_occ, &nb, &mycol, &ZERO, &npcol); - } else { - for (i = 0; i < 9; i++) - pSPARC->desc_M[i] = -1; - pSPARC->nrows_M = pSPARC->ncols_M = 0; - } - - // descriptor for Xi - mb = max(1, DMnd); - nb = (pSPARC->Nstates - 1) / pSPARC->npband + 1; // equal to ceil(Nstates/npband), for int only - // set up descriptor for storage of orbitals in ictxt_blacs (original) - llda = max(1, DMndsp); - if (pSPARC->bandcomm_index != -1 && pSPARC->dmcomm != MPI_COMM_NULL) { - descinit_(pSPARC->desc_Xi, &DMnd, &Nstates_occ, - &mb, &nb, &ZERO, &ZERO, &pSPARC->ictxt_blacs, &llda, &info); - } else { - for (i = 0; i < 9; i++) - pSPARC->desc_Xi[i] = -1; - } -#endif } @@ -1305,7 +1346,8 @@ void transfer_orbitals_kptbridgecomm(SPARC_OBJ *pSPARC, * @brief Sovle all pair of poissons equations by remote orbitals and apply to Xi */ void solve_allpair_poissons_equation_apply2Xi_kpt(SPARC_OBJ *pSPARC, - int ncol, double _Complex *psi, int ldp, double _Complex *psi_storage, int ldps, double *occ, double _Complex *Xi_kpt, int ldxi, int kpt_q, int shift) + int ncol, double _Complex *psi, int ldp, double _Complex *psi_storage, int ldps, double *occ, double _Complex *Xi_kpt, int ldxi, + int kpt_k, int kpt_q, int shift) { MPI_Comm blacscomm = pSPARC->blacscomm; if (blacscomm == MPI_COMM_NULL) return; @@ -1315,16 +1357,15 @@ void solve_allpair_poissons_equation_apply2Xi_kpt(SPARC_OBJ *pSPARC, MPI_Comm_rank(blacscomm, &rank); MPI_Comm_rank(MPI_COMM_WORLD, &grank); - int i, j, k, kpt_k, dims[3]; + int i, j, k; int num_rhs, count, loop, batch_num_rhs, NL, base; - int *rhs_list_i, *rhs_list_j, *rhs_list_k, *kpt_k_list, *kpt_q_list; + int *rhs_list_i, *rhs_list_j; double occ_j; - double _Complex *rhs, *Vi, *Xi_kpt_ki; + double _Complex *rhs, *sol, *Xi_kpt_ki; /******************************************************************************/ int DMnd = pSPARC->Nd_d_dmcomm; - int Ns = pSPARC->Nstates; - dims[0] = pSPARC->npNdx; dims[1] = pSPARC->npNdy; dims[2] = pSPARC->npNdz; + int Ns = pSPARC->Nstates; int Nkpts_kptcomm = pSPARC->Nkpts_kptcomm; int size_k = ldp * pSPARC->Nband_bandcomm; int size_k_xi = ldxi * pSPARC->Nstates_occ; @@ -1334,63 +1375,57 @@ void solve_allpair_poissons_equation_apply2Xi_kpt(SPARC_OBJ *pSPARC, int Nband_source = source < (Ns / NB) ? NB : (source == (Ns / NB) ? (Ns % NB) : 0); int band_start_indx_source = source * NB; - rhs_list_i = (int*) calloc(Nband_source * ncol * Nkpts_kptcomm, sizeof(int)); - rhs_list_j = (int*) calloc(Nband_source * ncol * Nkpts_kptcomm, sizeof(int)); - rhs_list_k = (int*) calloc(Nband_source * ncol * Nkpts_kptcomm, sizeof(int)); - assert(rhs_list_i != NULL && rhs_list_j != NULL && rhs_list_k != NULL); - - count = 0; - for (kpt_k = 0; kpt_k < Nkpts_kptcomm; kpt_k ++) { - for (i = 0; i < ncol; i++) { - for (j = 0; j < Nband_source; j++) { - occ_j = occ[j+band_start_indx_source]; - if (occ_j < 1e-6) continue; - rhs_list_i[count] = i; - rhs_list_j[count] = j; - rhs_list_k[count] = kpt_k; - count ++; - } + rhs_list_i = (int*) malloc(Nband_source * ncol * Nkpts_kptcomm * sizeof(int)); + rhs_list_j = (int*) malloc(Nband_source * ncol * Nkpts_kptcomm * sizeof(int)); + assert(rhs_list_i != NULL && rhs_list_j != NULL); + + count = 0; + for (i = 0; i < ncol; i++) { + for (j = 0; j < Nband_source; j++) { + occ_j = occ[j+band_start_indx_source]; + if (occ_j < 1e-6) continue; + rhs_list_i[count] = i; + rhs_list_j[count] = j; + count ++; } - } + } num_rhs = count; if (num_rhs == 0) { free(rhs_list_i); free(rhs_list_j); - free(rhs_list_k); return; } - /* EXXMem_batch could be any positive integer to define the maximum number of - Poisson's equations to be solved at one time. The smaller the EXXMem_batch, + /* ExxMemBatch could be any positive integer to define the maximum number of + Poisson's equations to be solved at one time. The smaller the ExxMemBatch, the less memory are required, but also the longer the running time. This part of code could be directly applied to NON-ACE part. */ - batch_num_rhs = pSPARC->EXXMem_batch == 0 ? - num_rhs : pSPARC->EXXMem_batch * pSPARC->npNd; + batch_num_rhs = pSPARC->ExxMemBatch == 0 ? + num_rhs : pSPARC->ExxMemBatch * pSPARC->npNd; NL = (num_rhs - 1) / batch_num_rhs + 1; // number of loops required - rhs = (double _Complex *)calloc(sizeof(double _Complex) , DMnd * batch_num_rhs); // right hand sides of Poisson's equation - Vi = (double _Complex *)calloc(sizeof(double _Complex) , DMnd * batch_num_rhs); // the solution for each rhs - kpt_k_list = (int *) calloc (sizeof(int), batch_num_rhs); // list of k vector - kpt_q_list = (int *) calloc (sizeof(int), batch_num_rhs); // list of q vector - assert(rhs != NULL && Vi != NULL && kpt_k_list != NULL && kpt_q_list != NULL); + rhs = (double _Complex *)malloc(sizeof(double _Complex) * DMnd * batch_num_rhs); // right hand sides of Poisson's equation + sol = (double _Complex *)malloc(sizeof(double _Complex) * DMnd * batch_num_rhs); // the solution for each rhs + assert(rhs != NULL && sol != NULL); #ifdef DEBUG - double t1, t2; + double t1, t2, tt1, tt2; t1 = MPI_Wtime(); #endif - for (i = 0; i < batch_num_rhs; i ++) kpt_q_list[i] = kpt_q; + /*************** Solve all Poisson's equation and apply to psi ****************/ for (loop = 0; loop < NL; loop ++) { + + #ifdef DEBUG + tt1 = MPI_Wtime(); + #endif + base = batch_num_rhs*loop; for (count = batch_num_rhs*loop; count < min(batch_num_rhs*(loop+1),num_rhs); count++) { i = rhs_list_i[count]; // band indx of psi_outer with k vector - j = rhs_list_j[count]; // band indx of psi_outer with q vector - kpt_k = rhs_list_k[count]; // k-point indx of k vector - // ll = pSPARC->kpthf_ind[l]; // ll w.r.t. Nkpts_sym, for occ - // ll_red = pSPARC->kpthf_ind_red[l]; // ll_red w.r.t. Nkpts_hf_red, for psi - kpt_k_list[count-base] = kpt_k + pSPARC->kpt_start_indx; + j = rhs_list_j[count]; // band indx of psi_outer with q vector if (pSPARC->kpthf_pn[kpt_q] == 1) { for (k = 0; k < DMnd; k++) rhs[k + (count-base)*DMnd] = conj(psi_storage[k + j*ldps]) * psi[k + i*ldp + kpt_k*size_k]; @@ -1399,37 +1434,47 @@ void solve_allpair_poissons_equation_apply2Xi_kpt(SPARC_OBJ *pSPARC, rhs[k + (count-base)*DMnd] = psi_storage[k + j*ldps] * psi[k + i*ldp + kpt_k*size_k]; } } - - poissonSolve_kpt(pSPARC, rhs, pSPARC->pois_FFT_const, count-base, DMnd, dims, Vi, kpt_k_list, kpt_q_list, pSPARC->dmcomm); - + + #ifdef DEBUG + tt2 = MPI_Wtime(); + pSPARC->Exxtime_rhs += (tt2-tt1); + #endif + + poissonSolve_kpt(pSPARC, rhs, pSPARC->pois_const, count-base, DMnd, sol, kpt_k + pSPARC->kpt_start_indx, kpt_q, pSPARC->dmcomm); + + #ifdef DEBUG + tt1 = MPI_Wtime(); + #endif for (count = batch_num_rhs*loop; count < min(batch_num_rhs*(loop+1),num_rhs); count++) { i = rhs_list_i[count]; // band indx of psi_outer with k vector j = rhs_list_j[count]; // band indx of psi_outer with q vector - kpt_k = rhs_list_k[count]; // k-point indx of k vector occ_j = occ[j+band_start_indx_source]; Xi_kpt_ki = Xi_kpt + pSPARC->band_start_indx * ldxi + kpt_k*size_k_xi; if (pSPARC->kpthf_pn[kpt_q] == 1) { for (k = 0; k < DMnd; k++) - Xi_kpt_ki[k + i*ldxi] -= pSPARC->kptWts_hf * occ_j * psi_storage[k + j*ldps] * Vi[k + (count-base)*DMnd] / pSPARC->dV; + Xi_kpt_ki[k + i*ldxi] -= pSPARC->kptWts_hf * occ_j * psi_storage[k + j*ldps] * sol[k + (count-base)*DMnd] / pSPARC->dV; } else { for (k = 0; k < DMnd; k++) - Xi_kpt_ki[k + i*ldxi] -= pSPARC->kptWts_hf * occ_j * conj(psi_storage[k + j*ldps]) * Vi[k + (count-base)*DMnd] / pSPARC->dV; + Xi_kpt_ki[k + i*ldxi] -= pSPARC->kptWts_hf * occ_j * conj(psi_storage[k + j*ldps]) * sol[k + (count-base)*DMnd] / pSPARC->dV; } } + + #ifdef DEBUG + tt2 = MPI_Wtime(); + pSPARC->Exxtime_rhs += (tt2-tt1); + #endif + } free(rhs); - free(Vi); - free(kpt_k_list); - free(kpt_q_list); + free(sol); free(rhs_list_i); - free(rhs_list_j); - free(rhs_list_k); + free(rhs_list_j); - #ifdef DEBUG +#ifdef DEBUG t2 = MPI_Wtime(); if(!grank) printf("rank = %2d, solving Poisson's equations took %.3f ms\n",grank,(t2-t1)*1e3); - #endif +#endif } diff --git a/src/xc/exx/exactExchangePressure.c b/src/xc/exx/exactExchangePressure.c index e3206307..a4d74b01 100644 --- a/src/xc/exx/exactExchangePressure.c +++ b/src/xc/exx/exactExchangePressure.c @@ -23,6 +23,11 @@ #include "gradVecRoutines.h" #include "gradVecRoutinesKpt.h" #include "tools.h" +#include "sqHighTExactExchange.h" + +#ifdef ACCELGT +#include "cuda_exactexchange.h" +#endif #define max(a,b) ((a)>(b)?(a):(b)) #define min(a,b) ((a)<(b)?(a):(b)) @@ -35,7 +40,9 @@ * @brief Calculate Exact Exchange pressure */ void Calculate_exact_exchange_pressure(SPARC_OBJ *pSPARC) { - if (pSPARC->isGammaPoint) { + if (pSPARC->sqAmbientFlag) { + Calculate_exact_exchange_pressure_SQ(pSPARC); + } else if (pSPARC->isGammaPoint) { Calculate_exact_exchange_pressure_linear(pSPARC); } else { Calculate_exact_exchange_pressure_kpt(pSPARC); @@ -60,7 +67,7 @@ void Calculate_exact_exchange_pressure_linear(SPARC_OBJ *pSPARC) DMnd = pSPARC->Nd_d_dmcomm; int DMndsp = DMnd * pSPARC->Nspinor_spincomm; Ns = pSPARC->Nstates; - mflag = pSPARC->EXXDiv_Flag; + mflag = pSPARC->ExxDivFlag; /********************************************************************/ if (mflag == 0) { @@ -75,7 +82,7 @@ void Calculate_exact_exchange_pressure_linear(SPARC_OBJ *pSPARC) pres_exx = 0; for (int spinor = 0; spinor < pSPARC->Nspinor_spincomm; spinor++) { - if (pSPARC->ACEFlag == 0) { + if (pSPARC->ExxAcc == 0) { psi = pSPARC->Xorb + spinor * DMnd; psi_outer = pSPARC->psi_outer + spinor * DMnd; occ_outer = (pSPARC->spin_typ == 1) ? (pSPARC->occ_outer + spinor * Ns) : pSPARC->occ_outer; @@ -83,7 +90,15 @@ void Calculate_exact_exchange_pressure_linear(SPARC_OBJ *pSPARC) } else { psi = pSPARC->Xorb + spinor * DMnd; occ_outer = (pSPARC->spin_typ == 1) ? (pSPARC->occ + spinor * Ns) : pSPARC->occ; - Calculate_exact_exchange_pressure_linear_ACE(pSPARC, psi, DMndsp, occ_outer, &pres_exx); + + #ifdef ACCELGT + if (pSPARC->useACCEL == 1) { + CUDA_Calculate_exact_exchange_pressure_linear_ACE(pSPARC, psi, DMndsp, occ_outer, &pres_exx); + } else + #endif // ACCELGT + { + Calculate_exact_exchange_pressure_linear_ACE(pSPARC, psi, DMndsp, occ_outer, &pres_exx); + } } } @@ -182,8 +197,13 @@ void Calculate_exact_exchange_pressure_linear_ACE(SPARC_OBJ *pSPARC, transfer_orbitals_blacscomm(pSPARC, sendbuff, recvbuff, rep, reqs, sizeof(double)); } } - solve_allpair_poissons_equation_pressure(pSPARC, sendbuff, DMnd, psi, DMndsp, occ, - Nband_source, band_start_indx_source, pres_exx); + if (psi == sendbuff) { + solve_allpair_poissons_equation_pressure(pSPARC, psi, DMndsp, psi, DMndsp, occ, + Nband_source, band_start_indx_source, pres_exx); + } else { + solve_allpair_poissons_equation_pressure(pSPARC, sendbuff, DMnd, psi, DMndsp, occ, + Nband_source, band_start_indx_source, pres_exx); + } } if (reps > 0) { @@ -201,7 +221,7 @@ void solve_allpair_poissons_equation_pressure(SPARC_OBJ *pSPARC, { if (pSPARC->spincomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; int i, j, k, grank; - int Nband, DMnd, dims[3], num_rhs, batch_num_rhs, NL, loop, base; + int Nband, DMnd, num_rhs, batch_num_rhs, NL, loop, base; double occ_i, occ_j, *rhs, *phi; MPI_Comm comm; @@ -211,10 +231,6 @@ void solve_allpair_poissons_equation_pressure(SPARC_OBJ *pSPARC, MPI_Comm_rank(MPI_COMM_WORLD, &grank); /********************************************************************/ - - dims[0] = pSPARC->npNdx; - dims[1] = pSPARC->npNdy; - dims[2] = pSPARC->npNdz; int *rhs_list_i, *rhs_list_j; rhs_list_i = (int*) calloc(Nband * Nband_source, sizeof(int)); @@ -241,8 +257,8 @@ void solve_allpair_poissons_equation_pressure(SPARC_OBJ *pSPARC, return; } - batch_num_rhs = pSPARC->EXXMem_batch == 0 ? - num_rhs : pSPARC->EXXMem_batch * pSPARC->npNd; + batch_num_rhs = pSPARC->ExxMemBatch == 0 ? + num_rhs : pSPARC->ExxMemBatch * pSPARC->npNd; NL = (num_rhs - 1) / batch_num_rhs + 1; // number of loops required rhs = (double *)malloc(sizeof(double) * DMnd * batch_num_rhs); // right hand sides of Poisson's equation @@ -260,7 +276,7 @@ void solve_allpair_poissons_equation_pressure(SPARC_OBJ *pSPARC, } // Solve all Poisson's equation - poissonSolve(pSPARC, rhs, pSPARC->pois_FFT_const_press, count-base, DMnd, dims, phi, comm); + poissonSolve(pSPARC, rhs, pSPARC->pois_const_press, count-base, DMnd, phi, comm); for (count = base; count < min(batch_num_rhs*(loop+1),num_rhs); count++) { i = rhs_list_i[count]; @@ -300,9 +316,9 @@ void Calculate_exact_exchange_pressure_kpt(SPARC_OBJ *pSPARC) DMnd = pSPARC->Nd_d_dmcomm; int DMndsp = DMnd * pSPARC->Nspinor_spincomm; Ns = pSPARC->Nstates; - mflag = pSPARC->EXXDiv_Flag; + mflag = pSPARC->ExxDivFlag; /********************************************************************/ - mflag = pSPARC->EXXDiv_Flag; + mflag = pSPARC->ExxDivFlag; if (mflag == 0) { pSPARC->pres_exx = 0; #ifdef DEBUG @@ -315,7 +331,7 @@ void Calculate_exact_exchange_pressure_kpt(SPARC_OBJ *pSPARC) pres_exx = 0; for (int spinor = 0; spinor < pSPARC->Nspinor_spincomm; spinor++) { - if (pSPARC->ACEFlag == 0) { + if (pSPARC->ExxAcc == 0) { psi_outer = pSPARC->psi_outer_kpt + spinor * DMnd; occ_outer = (pSPARC->spin_typ == 1) ? (pSPARC->occ_outer + spinor * Ns * pSPARC->Nkpts_sym) : pSPARC->occ_outer; psi = pSPARC->Xorb_kpt + spinor * DMnd; @@ -325,8 +341,15 @@ void Calculate_exact_exchange_pressure_kpt(SPARC_OBJ *pSPARC) int occ_outer_shift = Ns * pSPARC->Nkpts_sym; occ_outer = (pSPARC->spin_typ == 1) ? (pSPARC->occ_outer + spinor * occ_outer_shift) : pSPARC->occ_outer; psi = pSPARC->Xorb_kpt + spinor * DMnd; - - Calculate_exact_exchange_pressure_kpt_ACE(pSPARC, psi, DMndsp, occ_outer, &pres_exx); + + #ifdef ACCELGT + if (pSPARC->useACCEL == 1) { + CUDA_Calculate_exact_exchange_pressure_kpt_ACE(pSPARC, psi, DMndsp, occ_outer, &pres_exx); + } else + #endif // ACCELGT + { + Calculate_exact_exchange_pressure_kpt_ACE(pSPARC, psi, DMndsp, occ_outer, &pres_exx); + } } } @@ -378,9 +401,11 @@ void Calculate_exact_exchange_pressure_kpt_nonACE(SPARC_OBJ *pSPARC, int counts = pSPARC->kpthfred2kpthf[k][0]; for (count = 0; count < counts; count++) { kpt_q = pSPARC->kpthfred2kpthf[k][count+1]; - // solve poisson's equations - solve_allpair_poissons_equation_pressure_kpt(pSPARC, psi_outer + k*size_k_, ldpo, - psi, ldp, occ_outer, Ns, 0, kpt_q, pres_exx); + // solve poisson's equations + for (int kpt_k = 0; kpt_k < pSPARC->Nkpts_kptcomm; kpt_k ++) { + solve_allpair_poissons_equation_pressure_kpt(pSPARC, psi_outer + k*size_k_, ldpo, + psi, ldp, occ_outer, Ns, 0, kpt_k, kpt_q, pres_exx); + } } } } @@ -494,8 +519,10 @@ void Calculate_exact_exchange_pressure_kpt_ACE(SPARC_OBJ *pSPARC, for (count = 0; count < counts; count++) { kpt_q = pSPARC->kpthfred2kpthf[k_indx][count+1]; // solve poisson's equations - solve_allpair_poissons_equation_pressure_kpt(pSPARC, sendbuff_band, DMnd, - psi, ldp, occ_outer, Nband_source, band_start_indx_source, kpt_q, pres_exx); + for (int kpt_k = 0; kpt_k < pSPARC->Nkpts_kptcomm; kpt_k ++) { + solve_allpair_poissons_equation_pressure_kpt(pSPARC, sendbuff_band, DMnd, + psi, ldp, occ_outer, Nband_source, band_start_indx_source, kpt_k, kpt_q, pres_exx); + } } } } @@ -514,11 +541,11 @@ void Calculate_exact_exchange_pressure_kpt_ACE(SPARC_OBJ *pSPARC, * @brief Calculate Exact Exchange pressure */ void solve_allpair_poissons_equation_pressure_kpt(SPARC_OBJ *pSPARC, double _Complex *psi_storage, int ldps, - double _Complex *psi, int ldp, double *occ, int Nband_source, int band_start_indx_source, int kpt_q, double *pres_exx) + double _Complex *psi, int ldp, double *occ, int Nband_source, int band_start_indx_source, int kpt_k, int kpt_q, double *pres_exx) { if (pSPARC->spincomm_index < 0 || pSPARC->kptcomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; - int i, j, k, ll, grank, rank, size, kpt_k; - int Ns, DMnd, dims[3], num_rhs, batch_num_rhs, NL, loop, base; + int i, j, k, ll, grank, rank, size; + int Ns, DMnd, num_rhs, batch_num_rhs, NL, loop, base; double occ_i, occ_j; double _Complex *rhs, *phi; MPI_Comm comm = pSPARC->dmcomm; @@ -529,37 +556,30 @@ void solve_allpair_poissons_equation_pressure_kpt(SPARC_OBJ *pSPARC, double _Com int Nkpts_kptcomm = pSPARC->Nkpts_kptcomm; ll = pSPARC->kpthf_ind[kpt_q]; // ll w.r.t. Nkpts_sym, for occ int size_k = ldp * Nband; + int kpt_k_ = kpt_k + pSPARC->kpt_start_indx; MPI_Comm_rank(MPI_COMM_WORLD, &grank); MPI_Comm_rank(comm, &rank); MPI_Comm_size(comm, &size); /********************************************************************/ - - dims[0] = pSPARC->npNdx; - dims[1] = pSPARC->npNdy; - dims[2] = pSPARC->npNdz; - int *rhs_list_i, *rhs_list_j, *rhs_list_k, *kpt_k_list, *kpt_q_list; + int *rhs_list_i, *rhs_list_j; rhs_list_i = (int*) calloc(Nkpts_kptcomm * Nband * Nband_source, sizeof(int)); rhs_list_j = (int*) calloc(Nkpts_kptcomm * Nband * Nband_source, sizeof(int)); - rhs_list_k = (int*) calloc(Nkpts_kptcomm * Nband * Nband_source, sizeof(int)); - assert(rhs_list_i != NULL && rhs_list_j != NULL && rhs_list_k != NULL); + assert(rhs_list_i != NULL && rhs_list_j != NULL); // Find the number of Poisson's equation required to be solved // Using the occupation threshold 1e-6 - int count = 0; - for (kpt_k = 0; kpt_k < Nkpts_kptcomm; kpt_k ++) { - for (i = 0; i < Nband; i++) { - for (j = 0; j < Nband_source; j++) { - occ_j = occ[j + band_start_indx_source + ll * Ns]; - occ_i = occ[i + pSPARC->band_start_indx + (kpt_k + pSPARC->kpt_start_indx) * Ns]; - - if (occ_j > 1e-6 && occ_i > 1e-6) { - rhs_list_i[count] = i; - rhs_list_j[count] = j; - rhs_list_k[count] = kpt_k; - count ++; - } + int count = 0; + for (i = 0; i < Nband; i++) { + for (j = 0; j < Nband_source; j++) { + occ_j = occ[j + band_start_indx_source + ll * Ns]; + occ_i = occ[i + pSPARC->band_start_indx + kpt_k_ * Ns]; + + if (occ_j > 1e-6 && occ_i > 1e-6) { + rhs_list_i[count] = i; + rhs_list_j[count] = j; + count ++; } } } @@ -567,28 +587,22 @@ void solve_allpair_poissons_equation_pressure_kpt(SPARC_OBJ *pSPARC, double _Com if (count == 0) { free(rhs_list_i); - free(rhs_list_j); - free(rhs_list_k); + free(rhs_list_j); return; } - batch_num_rhs = pSPARC->EXXMem_batch == 0 ? - num_rhs : pSPARC->EXXMem_batch * pSPARC->npNd; + batch_num_rhs = pSPARC->ExxMemBatch == 0 ? + num_rhs : pSPARC->ExxMemBatch * pSPARC->npNd; NL = (num_rhs - 1) / batch_num_rhs + 1; // number of loops required rhs = (double _Complex *)malloc(sizeof(double _Complex) * DMnd * batch_num_rhs); // right hand sides of Poisson's equation phi = (double _Complex *)malloc(sizeof(double _Complex) * DMnd * batch_num_rhs); // the solution for each rhs - kpt_k_list = (int *) calloc (sizeof(int), batch_num_rhs); // list of k vector - kpt_q_list = (int *) calloc (sizeof(int), batch_num_rhs); // list of q vector - assert(rhs != NULL && phi != NULL && kpt_k_list != NULL && kpt_q_list != NULL); + assert(rhs != NULL && phi != NULL); for (loop = 0; loop < NL; loop ++) { base = batch_num_rhs*loop; for (count = batch_num_rhs*loop; count < min(batch_num_rhs*(loop+1),num_rhs); count++) { i = rhs_list_i[count]; // col indx of Xorb j = rhs_list_j[count]; // band indx of psi_outer - kpt_k = rhs_list_k[count]; // k-point indx of k vector - kpt_k_list[count-base] = kpt_k + pSPARC->kpt_start_indx; - kpt_q_list[count-base] = kpt_q; if (pSPARC->kpthf_pn[kpt_q] == 1) { for (k = 0; k < DMnd; k++) rhs[k + (count-base)*DMnd] = conj(psi_storage[k + j*ldps]) * psi[k + i*ldp + kpt_k*size_k]; @@ -599,17 +613,14 @@ void solve_allpair_poissons_equation_pressure_kpt(SPARC_OBJ *pSPARC, double _Com } // Solve all Poisson's equation - poissonSolve_kpt(pSPARC, rhs, pSPARC->pois_FFT_const_press, count-base, DMnd, dims, phi, kpt_k_list, kpt_q_list, comm); + poissonSolve_kpt(pSPARC, rhs, pSPARC->pois_const_press, count-base, DMnd, phi, kpt_k_, kpt_q, comm); for (count = batch_num_rhs*loop; count < min(batch_num_rhs*(loop+1),num_rhs); count++) { i = rhs_list_i[count]; // col indx of Xorb j = rhs_list_j[count]; // band indx of psi_outer - kpt_k = rhs_list_k[count]; // k-point indx of k vector - kpt_k_list[count-base] = kpt_k + pSPARC->kpt_start_indx; - kpt_q_list[count-base] = kpt_q; occ_j = occ[j + band_start_indx_source + ll * Ns]; - occ_i = occ[i + pSPARC->band_start_indx + (kpt_k + pSPARC->kpt_start_indx) * Ns]; + occ_i = occ[i + pSPARC->band_start_indx + kpt_k_ * Ns]; for (k = 0; k < DMnd; k++){ *pres_exx += pSPARC->kptWts_hf * pSPARC->kptWts_loc[kpt_k] / pSPARC->Nkpts * occ_i * occ_j * @@ -620,9 +631,6 @@ void solve_allpair_poissons_equation_pressure_kpt(SPARC_OBJ *pSPARC, double _Com free(rhs); free(phi); - free(kpt_k_list); - free(kpt_q_list); free(rhs_list_i); free(rhs_list_j); - free(rhs_list_k); } \ No newline at end of file diff --git a/src/xc/exx/exactExchangeStress.c b/src/xc/exx/exactExchangeStress.c index 52762e06..3f22c984 100644 --- a/src/xc/exx/exactExchangeStress.c +++ b/src/xc/exx/exactExchangeStress.c @@ -24,6 +24,11 @@ #include "gradVecRoutinesKpt.h" #include "stress.h" #include "tools.h" +#include "sqHighTExactExchange.h" + +#ifdef ACCELGT +#include "cuda_exactexchange.h" +#endif #define max(a,b) ((a)>(b)?(a):(b)) #define min(a,b) ((a)<(b)?(a):(b)) @@ -35,7 +40,9 @@ * @brief Calculate Exact Exchange stress */ void Calculate_exact_exchange_stress(SPARC_OBJ *pSPARC) { - if (pSPARC->isGammaPoint) { + if (pSPARC->sqHighTFlag == 1) { + Calculate_exact_exchange_stress_SQ(pSPARC); + } else if (pSPARC->isGammaPoint) { Calculate_exact_exchange_stress_linear(pSPARC); } else { Calculate_exact_exchange_stress_kpt(pSPARC); @@ -57,7 +64,7 @@ void Calculate_exact_exchange_stress_linear(SPARC_OBJ *pSPARC) int DMndsp = DMnd * pSPARC->Nspinor_spincomm; Ns = pSPARC->Nstates; comm = pSPARC->dmcomm; - mflag = pSPARC->EXXDiv_Flag; + mflag = pSPARC->ExxDivFlag; /********************************************************************/ for (i = 0; i < 7; i++) stress_exx[i] = 0.0; @@ -66,7 +73,7 @@ void Calculate_exact_exchange_stress_linear(SPARC_OBJ *pSPARC) MPI_Comm_size(comm, &size); for (spinor = 0; spinor < pSPARC->Nspinor_spincomm; spinor++) { - if (pSPARC->ACEFlag == 0) { + if (pSPARC->ExxAcc == 0) { psi = pSPARC->Xorb + spinor * DMnd; psi_outer = pSPARC->psi_outer + spinor * DMnd; occ_outer = (pSPARC->spin_typ == 1) ? (pSPARC->occ_outer + spinor * Ns) : pSPARC->occ_outer; @@ -74,7 +81,14 @@ void Calculate_exact_exchange_stress_linear(SPARC_OBJ *pSPARC) } else { psi = pSPARC->Xorb + spinor * DMnd; occ_outer = (pSPARC->spin_typ == 1) ? (pSPARC->occ + spinor * Ns) : pSPARC->occ; - Calculate_exact_exchange_stress_linear_ACE(pSPARC, psi, DMndsp, occ_outer, stress_exx); + #ifdef ACCELGT + if (pSPARC->useACCEL == 1) { + CUDA_Calculate_exact_exchange_stress_linear_ACE(pSPARC, psi, DMndsp, occ_outer, stress_exx); + } else + #endif // ACCELGT + { + Calculate_exact_exchange_stress_linear_ACE(pSPARC, psi, DMndsp, occ_outer, stress_exx); + } } } @@ -233,8 +247,14 @@ void Calculate_exact_exchange_stress_linear_ACE(SPARC_OBJ *pSPARC, transfer_orbitals_blacscomm(pSPARC, sendbuff, recvbuff, rep, reqs, sizeof(double)); } } - solve_allpair_poissons_equation_stress(pSPARC, sendbuff, DMnd, psi, DMndsp, occ, - Nband_source, band_start_indx_source, stress_exx); + if (sendbuff == psi) { + solve_allpair_poissons_equation_stress(pSPARC, psi, DMndsp, psi, DMndsp, occ, + Nband_source, band_start_indx_source, stress_exx); + } else { + solve_allpair_poissons_equation_stress(pSPARC, sendbuff, DMnd, psi, DMndsp, occ, + Nband_source, band_start_indx_source, stress_exx); + } + } if (reps > 0) { @@ -254,7 +274,7 @@ void solve_allpair_poissons_equation_stress(SPARC_OBJ *pSPARC, MPI_Comm blacscomm = pSPARC->blacscomm; MPI_Comm comm = pSPARC->dmcomm; int i, j, k, grank, rank, size; - int Nband, DMnd, dims[3], num_rhs, batch_num_rhs, NL, loop, base, mflag, band_start_indx; + int Nband, DMnd, num_rhs, batch_num_rhs, NL, loop, base, mflag, band_start_indx; double occ_i, occ_j, *rhs, *phi, *Drhs, *Dphi_1, *Dphi_2; MPI_Comm_rank(MPI_COMM_WORLD, &grank); @@ -263,11 +283,8 @@ void solve_allpair_poissons_equation_stress(SPARC_OBJ *pSPARC, DMnd = pSPARC->Nd_d_dmcomm; Nband = pSPARC->Nband_bandcomm; - mflag = pSPARC->EXXDiv_Flag; + mflag = pSPARC->ExxDivFlag; band_start_indx = pSPARC->band_start_indx; - dims[0] = pSPARC->npNdx; - dims[1] = pSPARC->npNdy; - dims[2] = pSPARC->npNdz; /********************************************************************/ int *rhs_list_i, *rhs_list_j; @@ -294,8 +311,8 @@ void solve_allpair_poissons_equation_stress(SPARC_OBJ *pSPARC, return; } - batch_num_rhs = pSPARC->EXXMem_batch == 0 ? - num_rhs : pSPARC->EXXMem_batch * pSPARC->npNd; + batch_num_rhs = pSPARC->ExxMemBatch == 0 ? + num_rhs : pSPARC->ExxMemBatch * pSPARC->npNd; NL = (num_rhs - 1) / batch_num_rhs + 1; // number of loops required rhs = (double *)malloc(sizeof(double) * DMnd * batch_num_rhs); // right hand sides of Poisson's equation @@ -322,7 +339,7 @@ void solve_allpair_poissons_equation_stress(SPARC_OBJ *pSPARC, } // Solve all Poisson's equation - poissonSolve(pSPARC, rhs, pSPARC->pois_FFT_const_stress, count-base, DMnd, dims, phi, comm); + poissonSolve(pSPARC, rhs, pSPARC->pois_const_stress, count-base, DMnd, phi, comm); // component (1,1) Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, count-base, 0.0, rhs, DMnd, Drhs, DMnd, 0, comm); @@ -416,7 +433,7 @@ void solve_allpair_poissons_equation_stress(SPARC_OBJ *pSPARC, // additional term for spherical truncation if (mflag == 0) { - poissonSolve(pSPARC, rhs, pSPARC->pois_FFT_const_stress2, count-base, DMnd, dims, phi, comm); + poissonSolve(pSPARC, rhs, pSPARC->pois_const_stress2, count-base, DMnd, phi, comm); for (count = base; count < min(batch_num_rhs*(loop+1),num_rhs); count++) { i = rhs_list_i[count]; j = rhs_list_j[count]; @@ -459,12 +476,12 @@ void Calculate_exact_exchange_stress_kpt(SPARC_OBJ *pSPARC) DMnd = pSPARC->Nd_d_dmcomm; int DMndsp = DMnd * pSPARC->Nspinor_spincomm; Ns = pSPARC->Nstates; - mflag = pSPARC->EXXDiv_Flag; + mflag = pSPARC->ExxDivFlag; /********************************************************************/ for (i = 0; i < 7; i++) stress_exx[i] = 0.0; for (int spinor = 0; spinor < pSPARC->Nspinor_spincomm; spinor++) { - if (pSPARC->ACEFlag == 0) { + if (pSPARC->ExxAcc == 0) { psi_outer = pSPARC->psi_outer_kpt + spinor * DMnd; occ_outer = (pSPARC->spin_typ == 1) ? (pSPARC->occ_outer + spinor * Ns * pSPARC->Nkpts_sym) : pSPARC->occ_outer; psi = pSPARC->Xorb_kpt + spinor * DMnd; @@ -475,7 +492,14 @@ void Calculate_exact_exchange_stress_kpt(SPARC_OBJ *pSPARC) occ_outer = (pSPARC->spin_typ == 1) ? (pSPARC->occ_outer + spinor * occ_outer_shift) : pSPARC->occ_outer; psi = pSPARC->Xorb_kpt + spinor * DMnd; - Calculate_exact_exchange_stress_kpt_ACE(pSPARC, psi, DMndsp, occ_outer, stress_exx); + #ifdef ACCELGT + if (pSPARC->useACCEL == 1) { + CUDA_Calculate_exact_exchange_stress_kpt_ACE(pSPARC, psi, DMndsp, occ_outer, stress_exx); + } else + #endif // ACCELGT + { + Calculate_exact_exchange_stress_kpt_ACE(pSPARC, psi, DMndsp, occ_outer, stress_exx); + } } } @@ -593,8 +617,10 @@ void Calculate_exact_exchange_stress_kpt_nonACE(SPARC_OBJ *pSPARC, for (count = 0; count < counts; count++) { kpt_q = pSPARC->kpthfred2kpthf[k][count+1]; // solve poisson's equations - solve_allpair_poissons_equation_stress_kpt(pSPARC, psi_outer + k*size_k_, ldpo, - psi, ldp, occ_outer, Ns, 0, kpt_q, stress_exx); + for (int kpt_k = 0; kpt_k < pSPARC->Nkpts_kptcomm; kpt_k ++) { + solve_allpair_poissons_equation_stress_kpt(pSPARC, psi_outer + k*size_k_, ldpo, + psi, ldp, occ_outer, Ns, 0, kpt_k, kpt_q, stress_exx); + } } } } @@ -708,8 +734,10 @@ void Calculate_exact_exchange_stress_kpt_ACE(SPARC_OBJ *pSPARC, for (count = 0; count < counts; count++) { kpt_q = pSPARC->kpthfred2kpthf[k_indx][count+1]; // solve poisson's equations - solve_allpair_poissons_equation_stress_kpt(pSPARC, sendbuff_band, DMnd, - psi, ldp, occ_outer, Nband_source, band_start_indx_source, kpt_q, stress_exx); + for (int kpt_k = 0; kpt_k < pSPARC->Nkpts_kptcomm; kpt_k ++) { + solve_allpair_poissons_equation_stress_kpt(pSPARC, sendbuff_band, DMnd, + psi, ldp, occ_outer, Nband_source, band_start_indx_source, kpt_k, kpt_q, stress_exx); + } } } } @@ -728,11 +756,11 @@ void Calculate_exact_exchange_stress_kpt_ACE(SPARC_OBJ *pSPARC, * @brief Calculate Exact Exchange stress */ void solve_allpair_poissons_equation_stress_kpt(SPARC_OBJ *pSPARC, double _Complex *psi_storage, int ldps, - double _Complex *psi, int ldp, double *occ, int Nband_source, int band_start_indx_source, int kpt_q, double *stress_exx) + double _Complex *psi, int ldp, double *occ, int Nband_source, int band_start_indx_source, int kpt_k, int kpt_q, double *stress_exx) { if (pSPARC->spincomm_index < 0 || pSPARC->kptcomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; - int i, j, k, ll, grank, rank, size, n, kpt_k; - int Ns, DMnd, dims[3], num_rhs, batch_num_rhs, NL, loop, base, mflag; + int i, j, k, ll, grank, rank, size, n; + int Ns, DMnd, num_rhs, batch_num_rhs, NL, loop, base, mflag; double occ_i, occ_j, kpt_vec; double _Complex *rhs, *phi, *Drhs,*Dphi_1, *Dphi_2; MPI_Comm comm = pSPARC->dmcomm; @@ -743,38 +771,31 @@ void solve_allpair_poissons_equation_stress_kpt(SPARC_OBJ *pSPARC, double _Compl int Nkpts_kptcomm = pSPARC->Nkpts_kptcomm; ll = pSPARC->kpthf_ind[kpt_q]; // ll w.r.t. Nkpts_sym, for occ int size_k = ldp * Nband; + int kpt_k_ = kpt_k + pSPARC->kpt_start_indx; /********************************************************************/ MPI_Comm_rank(MPI_COMM_WORLD, &grank); MPI_Comm_rank(comm, &rank); MPI_Comm_size(comm, &size); - - dims[0] = pSPARC->npNdx; - dims[1] = pSPARC->npNdy; - dims[2] = pSPARC->npNdz; - mflag = pSPARC->EXXDiv_Flag; + mflag = pSPARC->ExxDivFlag; - int *rhs_list_i, *rhs_list_j, *rhs_list_k, *kpt_k_list, *kpt_q_list; + int *rhs_list_i, *rhs_list_j; rhs_list_i = (int*) calloc(Nkpts_kptcomm * Nband * Nband_source, sizeof(int)); - rhs_list_j = (int*) calloc(Nkpts_kptcomm * Nband * Nband_source, sizeof(int)); - rhs_list_k = (int*) calloc(Nkpts_kptcomm * Nband * Nband_source, sizeof(int)); - assert(rhs_list_i != NULL && rhs_list_j != NULL && rhs_list_k != NULL); + rhs_list_j = (int*) calloc(Nkpts_kptcomm * Nband * Nband_source, sizeof(int)); + assert(rhs_list_i != NULL && rhs_list_j != NULL); // Find the number of Poisson's equation required to be solved // Using the occupation threshold 1e-6 int count = 0; - for (kpt_k = 0; kpt_k < Nkpts_kptcomm; kpt_k ++) { - for (i = 0; i < Nband; i++) { - for (j = 0; j < Nband_source; j++) { - occ_j = occ[j + band_start_indx_source + ll * Ns]; - occ_i = occ[i + pSPARC->band_start_indx + (kpt_k + pSPARC->kpt_start_indx) * Ns]; - - if (occ_j > 1e-6 && occ_i > 1e-6) { - rhs_list_i[count] = i; - rhs_list_j[count] = j; - rhs_list_k[count] = kpt_k; - count ++; - } + for (i = 0; i < Nband; i++) { + for (j = 0; j < Nband_source; j++) { + occ_j = occ[j + band_start_indx_source + ll * Ns]; + occ_i = occ[i + pSPARC->band_start_indx + kpt_k_ * Ns]; + + if (occ_j > 1e-6 && occ_i > 1e-6) { + rhs_list_i[count] = i; + rhs_list_j[count] = j; + count ++; } } } @@ -783,18 +804,15 @@ void solve_allpair_poissons_equation_stress_kpt(SPARC_OBJ *pSPARC, double _Compl if (!num_rhs) { free(rhs_list_i); free(rhs_list_j); - free(rhs_list_k); return; } - batch_num_rhs = pSPARC->EXXMem_batch == 0 ? - num_rhs : pSPARC->EXXMem_batch * pSPARC->npNd; + batch_num_rhs = pSPARC->ExxMemBatch == 0 ? + num_rhs : pSPARC->ExxMemBatch * pSPARC->npNd; NL = (num_rhs - 1) / batch_num_rhs + 1; // number of loops required rhs = (double _Complex *)malloc(sizeof(double _Complex) * DMnd * batch_num_rhs); // right hand sides of Poisson's equation phi = (double _Complex *)malloc(sizeof(double _Complex) * DMnd * batch_num_rhs); // the solution for each rhs - kpt_k_list = (int *) calloc (sizeof(int), batch_num_rhs); // list of k vector - kpt_q_list = (int *) calloc (sizeof(int), batch_num_rhs); // list of q vector - assert(rhs != NULL && phi != NULL && kpt_k_list != NULL && kpt_q_list != NULL); + assert(rhs != NULL && phi != NULL); // space for gradients of rhs Drhs = (double _Complex *)malloc(sizeof(double _Complex) * DMnd * batch_num_rhs); @@ -809,9 +827,6 @@ void solve_allpair_poissons_equation_stress_kpt(SPARC_OBJ *pSPARC, double _Compl for (count = batch_num_rhs*loop; count < min(batch_num_rhs*(loop+1),num_rhs); count++) { i = rhs_list_i[count]; // col indx of Xorb j = rhs_list_j[count]; // band indx of psi_outer - kpt_k = rhs_list_k[count]; // k-point indx of k vector - kpt_k_list[count-base] = kpt_k + pSPARC->kpt_start_indx; - kpt_q_list[count-base] = kpt_q; if (pSPARC->kpthf_pn[kpt_q] == 1) { for (k = 0; k < DMnd; k++) rhs[k + (count-base)*DMnd] = conj(psi_storage[k + j*ldps]) * psi[k + i*ldp + kpt_k*size_k]; @@ -822,11 +837,11 @@ void solve_allpair_poissons_equation_stress_kpt(SPARC_OBJ *pSPARC, double _Compl } // Solve all Poisson's equation - poissonSolve_kpt(pSPARC, rhs, pSPARC->pois_FFT_const_stress, count-base, DMnd, dims, phi, kpt_k_list, kpt_q_list, comm); + poissonSolve_kpt(pSPARC, rhs, pSPARC->pois_const_stress, count-base, DMnd, phi, kpt_k_, kpt_q, comm); // component (1,1) for (n = 0; n < count-base; n++) { - kpt_vec = pSPARC->k1[kpt_k_list[n]] - pSPARC->k1_hf[kpt_q_list[n]]; + kpt_vec = pSPARC->k1[kpt_k_] - pSPARC->k1_hf[kpt_q]; // calculate gradients of rhs Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, 1, 0.0, rhs+n*DMnd, DMnd, Drhs+n*DMnd, DMnd, 0, &kpt_vec, comm); // calculate gradients of phi @@ -836,9 +851,8 @@ void solve_allpair_poissons_equation_stress_kpt(SPARC_OBJ *pSPARC, double _Compl for (count = batch_num_rhs*loop; count < min(batch_num_rhs*(loop+1),num_rhs); count++) { i = rhs_list_i[count]; j = rhs_list_j[count]; - kpt_k = rhs_list_k[count]; occ_j = occ[j + band_start_indx_source + ll * Ns]; - occ_i = occ[i + pSPARC->band_start_indx + (kpt_k + pSPARC->kpt_start_indx) * Ns]; + occ_i = occ[i + pSPARC->band_start_indx + kpt_k_ * Ns]; for (k = 0; k < DMnd; k++){ // Drhs saves grad_x of rhs, Dphi_1 saves grad_x of phi @@ -849,17 +863,16 @@ void solve_allpair_poissons_equation_stress_kpt(SPARC_OBJ *pSPARC, double _Compl // component (1,2) for (n = 0; n < count-base; n++) { - kpt_vec = pSPARC->k2[kpt_k_list[n]] - pSPARC->k2_hf[kpt_q_list[n]]; + kpt_vec = pSPARC->k2[kpt_k_] - pSPARC->k2_hf[kpt_q]; // calculate gradients of phi Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, 1, 0.0, phi+n*DMnd, DMnd, Dphi_1+n*DMnd, DMnd, 1, &kpt_vec, comm); } for (count = batch_num_rhs*loop; count < min(batch_num_rhs*(loop+1),num_rhs); count++) { i = rhs_list_i[count]; - j = rhs_list_j[count]; - kpt_k = rhs_list_k[count]; + j = rhs_list_j[count]; occ_j = occ[j + band_start_indx_source + ll * Ns]; - occ_i = occ[i + pSPARC->band_start_indx + (kpt_k + pSPARC->kpt_start_indx) * Ns]; + occ_i = occ[i + pSPARC->band_start_indx + kpt_k_ * Ns]; for (k = 0; k < DMnd; k++){ // Drhs saves grad_x of rhs, Dphi_1 saves grad_y of phi @@ -870,17 +883,16 @@ void solve_allpair_poissons_equation_stress_kpt(SPARC_OBJ *pSPARC, double _Compl // component (1,3) for (n = 0; n < count-base; n++) { - kpt_vec = pSPARC->k3[kpt_k_list[n]] - pSPARC->k3_hf[kpt_q_list[n]]; + kpt_vec = pSPARC->k3[kpt_k_] - pSPARC->k3_hf[kpt_q]; // calculate gradients of phi Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, 1, 0.0, phi+n*DMnd, DMnd, Dphi_2+n*DMnd, DMnd, 2, &kpt_vec, comm); } for (count = batch_num_rhs*loop; count < min(batch_num_rhs*(loop+1),num_rhs); count++) { i = rhs_list_i[count]; - j = rhs_list_j[count]; - kpt_k = rhs_list_k[count]; + j = rhs_list_j[count]; occ_j = occ[j + band_start_indx_source + ll * Ns]; - occ_i = occ[i + pSPARC->band_start_indx + (kpt_k + pSPARC->kpt_start_indx) * Ns]; + occ_i = occ[i + pSPARC->band_start_indx + kpt_k_ * Ns]; for (k = 0; k < DMnd; k++){ // Drhs saves grad_x of rhs, Dphi_2 saves grad_z of phi @@ -891,7 +903,7 @@ void solve_allpair_poissons_equation_stress_kpt(SPARC_OBJ *pSPARC, double _Compl // component (2,2) for (n = 0; n < count-base; n++) { - kpt_vec = pSPARC->k2[kpt_k_list[n]] - pSPARC->k2_hf[kpt_q_list[n]]; + kpt_vec = pSPARC->k2[kpt_k_] - pSPARC->k2_hf[kpt_q]; // calculate gradients of rhs Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, 1, 0.0, rhs+n*DMnd, DMnd, Drhs+n*DMnd, DMnd, 1, &kpt_vec, comm); } @@ -899,9 +911,8 @@ void solve_allpair_poissons_equation_stress_kpt(SPARC_OBJ *pSPARC, double _Compl for (count = batch_num_rhs*loop; count < min(batch_num_rhs*(loop+1),num_rhs); count++) { i = rhs_list_i[count]; j = rhs_list_j[count]; - kpt_k = rhs_list_k[count]; occ_j = occ[j + band_start_indx_source + ll * Ns]; - occ_i = occ[i + pSPARC->band_start_indx + (kpt_k + pSPARC->kpt_start_indx) * Ns]; + occ_i = occ[i + pSPARC->band_start_indx + kpt_k_ * Ns]; for (k = 0; k < DMnd; k++){ // Drhs saves grad_y of rhs, Dphi_1 saves grad_y of phi @@ -914,9 +925,8 @@ void solve_allpair_poissons_equation_stress_kpt(SPARC_OBJ *pSPARC, double _Compl for (count = batch_num_rhs*loop; count < min(batch_num_rhs*(loop+1),num_rhs); count++) { i = rhs_list_i[count]; j = rhs_list_j[count]; - kpt_k = rhs_list_k[count]; occ_j = occ[j + band_start_indx_source + ll * Ns]; - occ_i = occ[i + pSPARC->band_start_indx + (kpt_k + pSPARC->kpt_start_indx) * Ns]; + occ_i = occ[i + pSPARC->band_start_indx + kpt_k_ * Ns]; for (k = 0; k < DMnd; k++){ // Drhs saves grad_y of rhs, Dphi_2 saves grad_z of phi @@ -927,17 +937,16 @@ void solve_allpair_poissons_equation_stress_kpt(SPARC_OBJ *pSPARC, double _Compl // component (3,3) for (n = 0; n < count-base; n++) { - kpt_vec = pSPARC->k3[kpt_k_list[n]] - pSPARC->k3_hf[kpt_q_list[n]]; + kpt_vec = pSPARC->k3[kpt_k_] - pSPARC->k3_hf[kpt_q]; // calculate gradients of rhs Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, 1, 0.0, rhs+n*DMnd, DMnd, Drhs+n*DMnd, DMnd, 2, &kpt_vec, comm); } for (count = batch_num_rhs*loop; count < min(batch_num_rhs*(loop+1),num_rhs); count++) { i = rhs_list_i[count]; - j = rhs_list_j[count]; - kpt_k = rhs_list_k[count]; + j = rhs_list_j[count]; occ_j = occ[j + band_start_indx_source + ll * Ns]; - occ_i = occ[i + pSPARC->band_start_indx + (kpt_k + pSPARC->kpt_start_indx) * Ns]; + occ_i = occ[i + pSPARC->band_start_indx + kpt_k_ * Ns]; for (k = 0; k < DMnd; k++){ // Drhs saves grad_z of rhs, Dphi_2 saves grad_y of phi @@ -948,12 +957,11 @@ void solve_allpair_poissons_equation_stress_kpt(SPARC_OBJ *pSPARC, double _Compl // additional term for spherical truncation if (mflag == 0) { - poissonSolve_kpt(pSPARC, rhs, pSPARC->pois_FFT_const_stress2, count-base, DMnd, dims, phi, kpt_k_list, kpt_q_list, comm); + poissonSolve_kpt(pSPARC, rhs, pSPARC->pois_const_stress2, count-base, DMnd, phi, kpt_k_, kpt_q, comm); for (count = batch_num_rhs*loop; count < min(batch_num_rhs*(loop+1),num_rhs); count++) { i = rhs_list_i[count]; j = rhs_list_j[count]; - kpt_k = rhs_list_k[count]; occ_j = occ[j + band_start_indx_source + ll * Ns]; occ_i = occ[i + pSPARC->band_start_indx + (kpt_k + pSPARC->kpt_start_indx) * Ns]; @@ -966,12 +974,9 @@ void solve_allpair_poissons_equation_stress_kpt(SPARC_OBJ *pSPARC, double _Compl } free(rhs); free(phi); - free(kpt_k_list); - free(kpt_q_list); free(Drhs); free(Dphi_1); free(Dphi_2); free(rhs_list_i); free(rhs_list_j); - free(rhs_list_k); } diff --git a/src/xc/exx/include/exactExchange.h b/src/xc/exx/include/exactExchange.h index 9afcc989..e2ebd4b0 100644 --- a/src/xc/exx/include/exactExchange.h +++ b/src/xc/exx/include/exactExchange.h @@ -33,13 +33,12 @@ void exact_exchange_potential(SPARC_OBJ *pSPARC, double *X, int ldx, int ncol, i * @param X The vectors premultiplied by the Fock operator * @param ncol Number of columns of vector X * @param DMnd Number of FD nodes in comm - * @param dims 3 dimensions of comm processes grid * @param occ_outer Full set of occ_outer occupations * @param psi_outer Full set of psi_outer orbitals * @param Hx Result of Hx plus fock operator times X * @param comm Communicator where the operation happens. dmcomm or kptcomm_topo */ -void evaluate_exact_exchange_potential(SPARC_OBJ *pSPARC, double *X, int ldx, int ncol, int DMnd, int *dims, +void evaluate_exact_exchange_potential(SPARC_OBJ *pSPARC, double *X, int ldx, int ncol, int DMnd, double *occ_outer, double *psi_outer, int ldpo, double *Hx, int ldhx, MPI_Comm comm); /** @@ -56,6 +55,13 @@ void evaluate_exact_exchange_potential(SPARC_OBJ *pSPARC, double *X, int ldx, in void evaluate_exact_exchange_potential_ACE(SPARC_OBJ *pSPARC, double *X, int ldx, int ncol, int DMnd, double *Xi, int ldxi, double *Hx, int ldhx, MPI_Comm comm); + +/** + * @brief Evaluate Exact Exchange Energy + */ +void exact_exchange_energy(SPARC_OBJ *pSPARC); + + /** * @brief Evaluate Exact Exchange Energy */ @@ -63,39 +69,46 @@ void evaluate_exact_exchange_energy(SPARC_OBJ *pSPARC); /** - * @brief Solving Poisson's equation using FFT or CG + * @brief Solving Poisson's equation using FFT or KRON * * This function only works for solving Poisson's equation with real right hand side + * option: 0 - solve poissons equation, 1 - solve with pois_const_stress + * 2 - solve with pois_const_stress2, 3 - solve with pois_const_press */ -void poissonSolve(SPARC_OBJ *pSPARC, double *rhs, double *pois_FFT_const, - int ncol, int DMnd, int *dims, double *Vi, MPI_Comm comm); +void poissonSolve(SPARC_OBJ *pSPARC, double *rhs, double *pois_const, + int ncol, int DMnd, double *Vi, MPI_Comm comm); -/** - * @brief preprocessing RHS of Poisson's equation depends on the method for Exact Exchange - */ -void poisson_RHS_local(SPARC_OBJ *pSPARC, double *rhs, double *f, int Nd, int ncolp); +#ifdef __cplusplus +extern "C" { +#endif +void parallel_info_dp2bp(int gridsizes[3], int DMnd, int ncol, + int (*DMVertices)[6], int *sendcounts, int *sdispls, int *recvcounts, int *rdispls, int *kq_shift, int sing_size, MPI_Comm cart_comm); + +#ifdef __cplusplus +} +#endif /** - * @brief Solve Poisson's equation using FFT in Fourier Space + * @brief Solve Poisson's equation using kronecker product of Laplacian * - * @param rhs_loc_order complete RHS of poisson's equations without parallelization. - * @param pois_FFT_const constant for solving possion's equations - * @param ncolp Number of poisson's equations to be solved. - * @param Vi_loc complete solutions of poisson's equations without parallelization. + * @param rhs complete RHS of poisson's equations without parallelization. + * @param pois_const constant for solving possion's equations + * @param ncol Number of poisson's equations to be solved. + * @param sol complete solutions of poisson's equations without parallelization. * Note: This function is complete localized. */ -void pois_fft(SPARC_OBJ *pSPARC, double *rhs_loc_order, double *pois_FFT_const, int ncolp, double *Vi_loc); +void pois_kron(SPARC_OBJ *pSPARC, double *rhs, double *pois_const, int ncol, double *sol); /** - * @brief Solve Poisson's equation using linear solver (e.g. CG) in Real Space - */ -void pois_linearsolver(SPARC_OBJ *pSPARC, double *rhs_loc_order, int ncolp, double *Vi_loc); - -/** - * @brief preprocessing RHS of Poisson's equation by multipole expansion on single process + * @brief Solve Poisson's equation using FFT in Fourier Space + * + * @param rhs complete RHS of poisson's equations without parallelization. + * @param pois_const constant for solving possion's equations + * @param ncol Number of poisson's equations to be solved. + * @param sol complete solutions of poisson's equations without parallelization. + * Note: This function is complete localized. */ -void MultipoleExpansion_phi_local(SPARC_OBJ *pSPARC, double *rhs, double *d_cor, int Nd, int ncolp); - +void pois_fft(SPARC_OBJ *pSPARC, double *rhs, double *pois_const, int ncol, double *sol); /** * @brief Gather psi_outers in other bandcomms @@ -118,21 +131,39 @@ void allocate_ACE(SPARC_OBJ *pSPARC); */ void ACE_operator(SPARC_OBJ *pSPARC, double *psi, double *occ, double *Xi); +void solving_for_Xi(SPARC_OBJ *pSPARC, double *psi, double *occ, double *Xi); + +void calculate_ACE_operator(SPARC_OBJ *pSPARC, double *psi, double *Xi); + /** * @brief Gather orbitals shape vectors across blacscomm */ void gather_blacscomm(SPARC_OBJ *pSPARC, int Nrow, int Ncol, double *vec); +#ifdef __cplusplus +extern "C" { +#endif /** * @brief Solve half of poissons equation locally and apply to Xi */ void solve_half_local_poissons_equation_apply2Xi(SPARC_OBJ *pSPARC, int ncol, double *psi, int ldp, double *occ, double *Xi, int ldxi); +#ifdef __cplusplus +} +#endif + +#ifdef __cplusplus +extern "C" { +#endif /** * @brief transfer orbitals in a cyclic rotation way to save memory */ void transfer_orbitals_blacscomm(SPARC_OBJ *pSPARC, void *sendbuff, void *recvbuff, int shift, MPI_Request *reqs, int unit_size); +#ifdef __cplusplus +} +#endif + /** * @brief Sovle all pair of poissons equations by remote orbitals and apply to Xi */ diff --git a/src/xc/exx/include/exactExchangeFinalization.h b/src/xc/exx/include/exactExchangeFinalization.h index 967fec0d..f6accb6b 100644 --- a/src/xc/exx/include/exactExchangeFinalization.h +++ b/src/xc/exx/include/exactExchangeFinalization.h @@ -20,4 +20,6 @@ */ void free_exx(SPARC_OBJ *pSPARC); +void free_singularity_removal_const(SPARC_OBJ *pSPARC); + #endif // EXACTEXCHANGEFINALIZATION_H \ No newline at end of file diff --git a/src/xc/exx/include/exactExchangeInitialization.h b/src/xc/exx/include/exactExchangeInitialization.h index cf404d8e..bb688b31 100644 --- a/src/xc/exx/include/exactExchangeInitialization.h +++ b/src/xc/exx/include/exactExchangeInitialization.h @@ -21,13 +21,29 @@ void init_exx(SPARC_OBJ *pSPARC); /** - * @brief Compute constant coefficients for solving Poisson's equation using FFT + * @brief Allocate singularity removal constants + */ +void allocate_singularity_removal_const(SPARC_OBJ *pSPARC); + +/** + * @brief singularity removal calculation * * Spherical Cutoff - Method by James Spencer and Ali Alavi * DOI: 10.1103/PhysRevB.77.193110 * Auxiliary function - Method by Gygi and Baldereschi * DOI: 10.1103/PhysRevB.34.4405 */ +void singularity_remooval_const(SPARC_OBJ *pSPARC, double G2, double *sr_const, + double *sr_const_stress, double *sr_const_stress2, double *sr_const_press); + +/** + * @brief Compute eigenvalues of Laplacian applied with singularity removal methods + */ +void compute_pois_kron_cons(SPARC_OBJ *pSPARC); + +/** + * @brief Compute constant coefficients for solving Poisson's equation using FFT + */ void compute_pois_fft_const(SPARC_OBJ *pSPARC); /** @@ -60,15 +76,6 @@ void auxiliary_constant(SPARC_OBJ *pSPARC); */ double ecut_estimate(double hx, double hy, double hz); - -/** - * @brief Compute constant coefficients for solving Poisson's equation using FFT - * - * Spherical Cutoff - Method by James Spencer and Ali Alavi - * DOI: 10.1103/PhysRevB.77.193110 - */ -void compute_pois_fft_const_kpt(SPARC_OBJ *pSPARC); - /** * @brief Find out the unique Bloch vector shifts (k-q) */ diff --git a/src/xc/exx/include/exactExchangeKpt.h b/src/xc/exx/include/exactExchangeKpt.h index b2f606bc..298b77d5 100644 --- a/src/xc/exx/include/exactExchangeKpt.h +++ b/src/xc/exx/include/exactExchangeKpt.h @@ -25,6 +25,10 @@ void ACE_operator_kpt(SPARC_OBJ *pSPARC, double _Complex *psi, double *occ_outer, double _Complex *Xi_kpt); +void solving_for_Xi_kpt(SPARC_OBJ *pSPARC, + double _Complex *psi, double *occ_outer, double _Complex *Xi_kpt); + +void calculate_ACE_operator_kpt(SPARC_OBJ *pSPARC, double _Complex *psi, double _Complex *Xi_kpt); /** * @brief Evaluating Exact Exchange potential in k-point case @@ -41,7 +45,6 @@ void exact_exchange_potential_kpt(SPARC_OBJ *pSPARC, * @param X The vectors premultiplied by the Fock operator * @param ncol Number of columns of vector X * @param DMnd Number of FD nodes in comm - * @param dims 3 dimensions of comm processes grid * @param occ_outer Full set of occ_outer occupations * @param psi_outer Full set of psi_outer orbitals * @param Hx Result of Hx plus fock operator times X @@ -49,7 +52,7 @@ void exact_exchange_potential_kpt(SPARC_OBJ *pSPARC, * @param comm Communicator where the operation happens. dmcomm or kptcomm_topo */ void evaluate_exact_exchange_potential_kpt(SPARC_OBJ *pSPARC, double _Complex *X, int ldx, - int ncol, int DMnd, int *dims, double *occ_outer, + int ncol, int DMnd, double *occ_outer, double _Complex *psi_outer, int ldpo, double _Complex *Hx, int ldhx, int kpt_k, MPI_Comm comm); @@ -82,25 +85,40 @@ void evaluate_exact_exchange_energy_kpt(SPARC_OBJ *pSPARC); * Note: only FFT method is supported in current version. * TODO: add method in real space. */ -void poissonSolve_kpt(SPARC_OBJ *pSPARC, double _Complex *rhs, double *pois_FFT_const, int ncol, int DMnd, - int *dims, double _Complex *Vi, int *kpt_k_list, int *kpt_q_list, MPI_Comm comm); +void poissonSolve_kpt(SPARC_OBJ *pSPARC, double _Complex *rhs, double *pois_const, int ncol, int DMnd, + double _Complex *sol, int kpt_k, int kpt_q, MPI_Comm comm); /** * @brief Solve Poisson's equation using FFT in Fourier Space - in k-point case. * - * @param rhs_loc_order complete RHS of poisson's equations without parallelization. - * @param pois_FFT_const constant for solving possion's equations - * @param ncolp Number of poisson's equations to be solved. - * @param Vi_loc complete solutions of poisson's equations without parallelization. + * @param rhs complete RHS of poisson's equations without parallelization. + * @param pois_const constant for solving possion's equations + * @param ncol Number of poisson's equations to be solved. + * @param sol complete solutions of poisson's equations without parallelization. * @param kpt_k_list List of global index of k Bloch wave vector * @param kpt_q_list List of global index of q Bloch wave vector * Note: Assuming the RHS is periodic with Bloch wave vector (k - q). * Note: This function is complete localized. */ -void pois_fft_kpt(SPARC_OBJ *pSPARC, double _Complex *rhs_loc_order, double *pois_FFT_const, - int ncolp, double _Complex *Vi_loc, int *kpt_k_list, int *kpt_q_list); +void pois_fft_kpt(SPARC_OBJ *pSPARC, double _Complex *rhs, double *pois_const, + int ncol, double _Complex *sol, int kpt_k, int kpt_q); + +/** + * @brief Solve Poisson's equation using Kronecker product Lapacian + * + * @param rhs complete RHS of poisson's equations without parallelization. + * @param pois_const constant for solving possion's equations + * @param ncol Number of poisson's equations to be solved. + * @param sol complete solutions of poisson's equations without parallelization. + * @param kpt_k_list List of global index of k Bloch wave vector + * @param kpt_q_list List of global index of q Bloch wave vector + * Note: Assuming the RHS is periodic with Bloch wave vector (k - q). + * Note: This function is complete localized. + */ +void pois_kron_kpt(SPARC_OBJ *pSPARC, double _Complex *rhs, double *pois_const, + int ncol, double _Complex *sol, int kpt_k, int kpt_q); /** @@ -122,7 +140,7 @@ void gather_psi_occ_outer_kpt(SPARC_OBJ *pSPARC, double _Complex *psi_outer_kpt, * @param kpt_q_list list of global k-point index for q * Note: Assuming the shifts is introduced by wave vector (k - q) */ -void apply_phase_factor(SPARC_OBJ *pSPARC, double _Complex *vec, int ncol, char *NorP, int *kpt_k_list, int *kpt_q_list); +void apply_phase_factor(SPARC_OBJ *pSPARC, double _Complex *vec, int ncol, char *NorP, int kpt_k, int kpt_q); /** * @brief Allocate memory space for ACE operator and check its size for each outer loop @@ -139,6 +157,9 @@ void gather_blacscomm_kpt(SPARC_OBJ *pSPARC, int Nrow, int Ncol, double _Complex */ void gather_kptbridgecomm_kpt(SPARC_OBJ *pSPARC, int Nrow, int Ncol, double _Complex *vec); +#ifdef __cplusplus +extern "C" { +#endif /** * @brief transfer orbitals in a cyclic rotation way to save memory */ @@ -149,6 +170,11 @@ void transfer_orbitals_kptbridgecomm(SPARC_OBJ *pSPARC, * @brief Sovle all pair of poissons equations by remote orbitals and apply to Xi */ void solve_allpair_poissons_equation_apply2Xi_kpt(SPARC_OBJ *pSPARC, - int ncol, double _Complex *psi, int ldp, double _Complex *psi_storage, int ldps, double *occ, double _Complex *Xi_kpt, int ldxi, int kpt_q, int shift); + int ncol, double _Complex *psi, int ldp, double _Complex *psi_storage, int ldps, double *occ, double _Complex *Xi_kpt, int ldxi, + int kpt_k, int kpt_q, int shift); + +#ifdef __cplusplus +} +#endif #endif // EXACTEXCHANGEPOTENTIAL_KPT_H \ No newline at end of file diff --git a/src/xc/exx/include/exactExchangePressure.h b/src/xc/exx/include/exactExchangePressure.h index ed5d6a51..87b371e4 100644 --- a/src/xc/exx/include/exactExchangePressure.h +++ b/src/xc/exx/include/exactExchangePressure.h @@ -65,6 +65,6 @@ void Calculate_exact_exchange_pressure_kpt_ACE(SPARC_OBJ *pSPARC, * @brief Calculate Exact Exchange pressure */ void solve_allpair_poissons_equation_pressure_kpt(SPARC_OBJ *pSPARC, double _Complex *psi_storage, int ldps, - double _Complex *psi, int ldp, double *occ, int Nband_source, int band_start_indx_source, int kpt_q, double *pres_exx); + double _Complex *psi, int ldp, double *occ, int Nband_source, int band_start_indx_source, int kpt_k, int kpt_q, double *pres_exx); #endif // EXACTEXCHANGEPRESSURE_H \ No newline at end of file diff --git a/src/xc/exx/include/exactExchangeStress.h b/src/xc/exx/include/exactExchangeStress.h index 84a1914b..686da371 100644 --- a/src/xc/exx/include/exactExchangeStress.h +++ b/src/xc/exx/include/exactExchangeStress.h @@ -65,6 +65,6 @@ void Calculate_exact_exchange_stress_kpt_ACE(SPARC_OBJ *pSPARC, * @brief Calculate Exact Exchange stress */ void solve_allpair_poissons_equation_stress_kpt(SPARC_OBJ *pSPARC, double _Complex *psi_storage, int ldps, - double _Complex *psi, int ldp, double *occ, int Nband_source, int band_start_indx_source, int kpt_q, double *stress_exx); + double _Complex *psi, int ldp, double *occ, int Nband_source, int band_start_indx_source, int kpt_k, int kpt_q, double *stress_exx); #endif // EXACTEXCHANGESTRESS_H \ No newline at end of file diff --git a/tests/SPARC_testing_script.py b/tests/SPARC_testing_script.py index d1fa761f..d11283d0 100644 --- a/tests/SPARC_testing_script.py +++ b/tests/SPARC_testing_script.py @@ -345,7 +345,6 @@ SYSTEMS["Tags"].append(['bulk', 'gga','orth','md_nve','gamma','fast']) SYSTEMS["Tols"].append([1e-5, 1e-4, 0.5]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################ -################################################################################################################ SYSTEMS["systemname"].append('BaTiO3_scan') SYSTEMS["directory"].append("./xc/mgga_tests/") SYSTEMS["Tags"].append(['bulk', 'orth', 'gamma','scan']) @@ -396,6 +395,56 @@ SYSTEMS["Tags"].append(['bulk', 'spin', 'orth', 'kpt','scan']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## +SYSTEMS["systemname"].append('WSe2_cyclix') +SYSTEMS["directory"].append("./cyclix/") +SYSTEMS["Tags"].append(['bulk', 'cyclix','kpt','smear_fd']) +SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) +################################################################################################################## +SYSTEMS["systemname"].append('HfSe2_cyclix') +SYSTEMS["directory"].append("./cyclix/") +SYSTEMS["Tags"].append(['bulk', 'cyclix','gamma','smear_fd']) +SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) +################################################################################################################## +SYSTEMS["systemname"].append('FeCl2_cyclix_spin') +SYSTEMS["directory"].append("./cyclix/") +SYSTEMS["Tags"].append(['cyclix','spin']) +SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) +################################################################################################################## +SYSTEMS["systemname"].append('NiCl2_cyclix_spin') +SYSTEMS["directory"].append("./cyclix/") +SYSTEMS["Tags"].append(['cyclix','spin']) +SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) +################################################################################################################## +SYSTEMS["systemname"].append('WS2_cyclix_SOC') +SYSTEMS["directory"].append("./cyclix/") +SYSTEMS["Tags"].append(['cyclix','SOC']) +SYSTEMS["Tols"].append([tols["E_tol"], 2.0e-5, tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) +################################################################################################################## +SYSTEMS["systemname"].append('MoS2_cyclix_SOC') +SYSTEMS["directory"].append("./cyclix/") +SYSTEMS["Tags"].append(['cyclix','SOC']) +SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) +################################################################################################################## +SYSTEMS["systemname"].append('Al4_MD_OFDFT') +SYSTEMS["directory"].append("./ofdft/") +SYSTEMS["Tags"].append(['bulk', 'OFDFT', 'orth','md_nve','lda']) +SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) +################################################################################################################## +SYSTEMS["systemname"].append('Al4_non_orth_OFDFT') +SYSTEMS["directory"].append("./ofdft/") +SYSTEMS["Tags"].append(['bulk', 'OFDFT', 'nonorth','lda']) +SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) +################################################################################################################## +SYSTEMS["systemname"].append('Al4_Relax_OFDFT') +SYSTEMS["directory"].append("./ofdft/") +SYSTEMS["Tags"].append(['bulk', 'OFDFT', 'orth','lda','relax_atom_lbfgs']) +SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) +################################################################################################################## +SYSTEMS["systemname"].append('Al96_OFDFT') +SYSTEMS["directory"].append("./ofdft/") +SYSTEMS["Tags"].append(['bulk', 'OFDFT', 'orth','lda']) +SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) +################################################################################################################## SYSTEMS["systemname"].append('highT_Al') SYSTEMS["directory"].append("./highT/") SYSTEMS["Tags"].append(['bulk', 'highT', 'orth', 'lda']) @@ -431,34 +480,9 @@ SYSTEMS["Tags"].append(['bulk', 'highT', 'orth', 'lda']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## -SYSTEMS["systemname"].append('WSe2_cyclix') -SYSTEMS["directory"].append("./cyclix/") -SYSTEMS["Tags"].append(['bulk', 'cyclix','kpt','smear_fd']) -SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) -################################################################################################################## -SYSTEMS["systemname"].append('HfSe2_cyclix') -SYSTEMS["directory"].append("./cyclix/") -SYSTEMS["Tags"].append(['bulk', 'cyclix','gamma','smear_fd']) -SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) -################################################################################################################## -SYSTEMS["systemname"].append('FeCl2_cyclix_spin') -SYSTEMS["directory"].append("./cyclix/") -SYSTEMS["Tags"].append(['cyclix','spin']) -SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) -################################################################################################################## -SYSTEMS["systemname"].append('NiCl2_cyclix_spin') -SYSTEMS["directory"].append("./cyclix/") -SYSTEMS["Tags"].append(['cyclix','spin']) -SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) -################################################################################################################## -SYSTEMS["systemname"].append('WS2_cyclix_SOC') -SYSTEMS["directory"].append("./cyclix/") -SYSTEMS["Tags"].append(['cyclix','SOC']) -SYSTEMS["Tols"].append([tols["E_tol"], 2e-5, tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) -################################################################################################################## -SYSTEMS["systemname"].append('MoS2_cyclix_SOC') -SYSTEMS["directory"].append("./cyclix/") -SYSTEMS["Tags"].append(['cyclix','SOC']) +SYSTEMS["systemname"].append('highT_C_PBE0') +SYSTEMS["directory"].append("./highT/") +SYSTEMS["Tags"].append(['bulk', 'highT', 'orth', 'PBE0']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('Fe3_noncollinear') diff --git a/tests/cyclix/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.refout b/tests/cyclix/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.refout index 7d2f76cb..e979bfc3 100644 --- a/tests/cyclix/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.refout +++ b/tests/cyclix/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.refout @@ -2,7 +2,7 @@ * SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Mon Jun 24 20:00:50 2024 * +* Start time: Mon Jun 24 15:30:15 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -85,32 +85,31 @@ Pseudocharge radii of atom type 2 : 6.61 0.15 6.58 (x, y, z dir) Number of atoms of type 2 : 4 Estimated total memory usage : 5.82 GB Estimated memory per processor : 62.09 MB -WARNING: Atoms are too close to boundary for b calculation. ======================================================================================== Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -4.9866567407E+01 8.0000E+00 2.275E-01 18.303 -2 -4.9871693480E+01 8.0000E+00 2.483E-01 6.112 -3 -4.9931035419E+01 8.0000E+00 8.737E-02 5.650 -4 -4.9938547782E+01 8.0000E+00 3.884E-02 5.763 -5 -4.9935561172E+01 8.0000E+00 4.924E-02 7.116 -6 -4.9941254720E+01 8.0000E+00 1.354E-02 5.751 -7 -4.9941805651E+01 8.0000E+00 7.158E-03 5.281 -8 -4.9941883346E+01 8.0000E+00 2.936E-03 5.079 -9 -4.9941900215E+01 8.0000E+00 2.487E-03 4.761 -10 -4.9941910449E+01 8.0000E+00 1.106E-03 5.301 -11 -4.9941912265E+01 8.0000E+00 4.472E-04 4.516 -12 -4.9941912597E+01 8.0000E+00 1.529E-04 4.856 -13 -4.9941912656E+01 8.0000E+00 8.555E-05 4.943 -14 -4.9941912686E+01 8.0000E+00 4.390E-05 4.558 -15 -4.9941912711E+01 8.0000E+00 1.946E-05 4.746 -16 -4.9941912691E+01 8.0000E+00 1.259E-05 4.780 -17 -4.9941912688E+01 8.0000E+00 9.625E-06 4.652 -18 -4.9941912717E+01 8.0000E+00 5.875E-06 4.471 -19 -4.9941912717E+01 8.0000E+00 1.589E-06 4.267 -20 -4.9941912716E+01 8.0000E+00 1.172E-06 4.467 -21 -4.9941912703E+01 8.0000E+00 7.470E-07 4.409 +1 -4.9866567407E+01 8.0000E+00 2.275E-01 18.758 +2 -4.9871693480E+01 8.0000E+00 2.483E-01 6.083 +3 -4.9931035419E+01 8.0000E+00 8.737E-02 5.879 +4 -4.9938547782E+01 8.0000E+00 3.884E-02 5.766 +5 -4.9935561172E+01 8.0000E+00 4.924E-02 5.708 +6 -4.9941254720E+01 8.0000E+00 1.354E-02 5.598 +7 -4.9941805651E+01 8.0000E+00 7.158E-03 5.669 +8 -4.9941883346E+01 8.0000E+00 2.936E-03 5.329 +9 -4.9941900215E+01 8.0000E+00 2.487E-03 5.001 +10 -4.9941910449E+01 8.0000E+00 1.106E-03 5.320 +11 -4.9941912265E+01 8.0000E+00 4.472E-04 8.508 +12 -4.9941912597E+01 8.0000E+00 1.529E-04 5.152 +13 -4.9941912656E+01 8.0000E+00 8.555E-05 4.903 +14 -4.9941912686E+01 8.0000E+00 4.390E-05 4.870 +15 -4.9941912711E+01 8.0000E+00 1.946E-05 4.863 +16 -4.9941912691E+01 8.0000E+00 1.259E-05 4.785 +17 -4.9941912688E+01 8.0000E+00 9.625E-06 4.602 +18 -4.9941912717E+01 8.0000E+00 5.875E-06 4.505 +19 -4.9941912717E+01 8.0000E+00 1.589E-06 4.619 +20 -4.9941912716E+01 8.0000E+00 1.172E-06 4.574 +21 -4.9941912703E+01 8.0000E+00 7.470E-07 4.412 Total number of SCF: 21 ==================================================================== Energy and force calculation @@ -124,14 +123,14 @@ Self and correction energy : -3.1654008538E+02 (Ha) Fermi level : -1.9711942626E-01 (Ha) RMS force : 5.4593647217E-03 (Ha/Bohr) Maximum force : 7.9794015278E-03 (Ha/Bohr) -Time for force calculation : 0.352 (sec) -Maximum stress : 2.7163632247E+02 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 2.6801878255E+05 (GPa) -Time for stress calculation : 0.341 (sec) +Time for force calculation : 0.348 (sec) +Maximum stress : 2.7162241740E+02 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 2.6800506266E+05 (GPa) +Time for stress calculation : 0.348 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 132.431 sec +Total walltime : 129.502 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/cyclix/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.refstatic b/tests/cyclix/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.refstatic index 25cbfb32..6563869d 100644 --- a/tests/cyclix/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.refstatic +++ b/tests/cyclix/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.refstatic @@ -25,6 +25,6 @@ Atomic magnetization along Z-dir within Radius 2 Bohr: (Bohr magneton) 4.6428505727E-03 4.6440719484E-03 Stress (Ha/Bohr): - 2.7163632247E+02 + 2.7162241740E+02 Stress equiv. to all periodic (GPa): - 1.0538351560E+03 + 1.0537812101E+03 diff --git a/tests/cyclix/FeCl2_cyclix_spin/standard/FeCl2_cyclix_spin.refout b/tests/cyclix/FeCl2_cyclix_spin/standard/FeCl2_cyclix_spin.refout index 4ec1d42b..8e2bd714 100644 --- a/tests/cyclix/FeCl2_cyclix_spin/standard/FeCl2_cyclix_spin.refout +++ b/tests/cyclix/FeCl2_cyclix_spin/standard/FeCl2_cyclix_spin.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version June 24, 2024) * +* SPARC (version August 11, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Aug 11 19:42:21 2024 * +* Start time: Sun Aug 11 16:25:37 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -89,26 +89,26 @@ Estimated memory per processor : 47.66 MB Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -4.9870608649E+01 8.0000E+00 2.248E-01 13.639 -2 -4.9873623554E+01 8.0000E+00 2.488E-01 4.185 -3 -4.9931003587E+01 8.0000E+00 8.785E-02 4.076 -4 -4.9938801563E+01 8.0000E+00 3.619E-02 4.021 -5 -4.9935687100E+01 8.0000E+00 4.837E-02 3.934 -6 -4.9941294715E+01 8.0000E+00 1.418E-02 4.664 -7 -4.9941817244E+01 8.0000E+00 5.824E-03 3.941 -8 -4.9941881737E+01 8.0000E+00 3.418E-03 3.749 -9 -4.9941894855E+01 8.0000E+00 2.855E-03 3.815 -10 -4.9941904555E+01 8.0000E+00 1.627E-03 3.809 -11 -4.9941907718E+01 8.0000E+00 4.558E-04 3.716 -12 -4.9941908041E+01 8.0000E+00 1.491E-04 3.639 -13 -4.9941908124E+01 8.0000E+00 6.160E-05 3.578 -14 -4.9941908127E+01 8.0000E+00 4.070E-05 3.479 -15 -4.9941908160E+01 8.0000E+00 2.096E-05 3.469 -16 -4.9941908154E+01 8.0000E+00 8.004E-06 3.468 -17 -4.9941908135E+01 8.0000E+00 7.173E-06 3.396 -18 -4.9941908137E+01 8.0000E+00 3.803E-06 3.339 -19 -4.9941908141E+01 8.0000E+00 2.317E-06 3.277 -20 -4.9941908154E+01 8.0000E+00 9.230E-07 3.265 +1 -4.9870608649E+01 8.0000E+00 2.248E-01 13.905 +2 -4.9873623554E+01 8.0000E+00 2.488E-01 4.209 +3 -4.9931003587E+01 8.0000E+00 8.785E-02 4.124 +4 -4.9938801563E+01 8.0000E+00 3.619E-02 4.053 +5 -4.9935687100E+01 8.0000E+00 4.837E-02 3.992 +6 -4.9941294715E+01 8.0000E+00 1.418E-02 3.988 +7 -4.9941817244E+01 8.0000E+00 5.824E-03 3.968 +8 -4.9941881737E+01 8.0000E+00 3.418E-03 3.768 +9 -4.9941894855E+01 8.0000E+00 2.855E-03 3.827 +10 -4.9941904555E+01 8.0000E+00 1.627E-03 3.845 +11 -4.9941907718E+01 8.0000E+00 4.558E-04 3.741 +12 -4.9941908041E+01 8.0000E+00 1.491E-04 3.667 +13 -4.9941908124E+01 8.0000E+00 6.160E-05 3.583 +14 -4.9941908127E+01 8.0000E+00 4.070E-05 3.547 +15 -4.9941908160E+01 8.0000E+00 2.096E-05 3.523 +16 -4.9941908154E+01 8.0000E+00 8.004E-06 3.512 +17 -4.9941908135E+01 8.0000E+00 7.173E-06 3.440 +18 -4.9941908137E+01 8.0000E+00 3.803E-06 3.336 +19 -4.9941908141E+01 8.0000E+00 2.317E-06 3.282 +20 -4.9941908154E+01 8.0000E+00 9.230E-07 3.321 Total number of SCF: 20 ==================================================================== Energy and force calculation @@ -122,14 +122,14 @@ Self and correction energy : -3.1654004044E+02 (Ha) Fermi level : -1.9780966236E-01 (Ha) RMS force : 5.4584850202E-03 (Ha/Bohr) Maximum force : 7.9802221810E-03 (Ha/Bohr) -Time for force calculation : 0.399 (sec) -Maximum stress : 4.1783435502E+02 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 4.1226981031E+05 (GPa) -Time for stress calculation : 0.427 (sec) +Time for force calculation : 0.396 (sec) +Maximum stress : 3.4757018935E+02 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 3.4294139368E+05 (GPa) +Time for stress calculation : 0.425 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 87.896 sec +Total walltime : 88.115 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/cyclix/FeCl2_cyclix_spin/standard/FeCl2_cyclix_spin.refstatic b/tests/cyclix/FeCl2_cyclix_spin/standard/FeCl2_cyclix_spin.refstatic index a1f0dfbc..2a4fd04b 100644 --- a/tests/cyclix/FeCl2_cyclix_spin/standard/FeCl2_cyclix_spin.refstatic +++ b/tests/cyclix/FeCl2_cyclix_spin/standard/FeCl2_cyclix_spin.refstatic @@ -25,6 +25,6 @@ Atomic magnetization along Z-dir within Radius 2 Bohr: (Bohr magneton) 4.6632753858E-03 4.6684807169E-03 Stress (Ha/Bohr): - 4.1783435502E+02 + 3.4757018935E+02 Stress equiv. to all periodic (GPa): - 1.6210222871E+03 + 1.3484267545E+03 diff --git a/tests/cyclix/HfSe2_cyclix/high_accuracy/HfSe2_cyclix.refout b/tests/cyclix/HfSe2_cyclix/high_accuracy/HfSe2_cyclix.refout index 629ff81b..62537faa 100644 --- a/tests/cyclix/HfSe2_cyclix/high_accuracy/HfSe2_cyclix.refout +++ b/tests/cyclix/HfSe2_cyclix/high_accuracy/HfSe2_cyclix.refout @@ -2,7 +2,7 @@ * SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Mon Jun 24 19:59:35 2024 * +* Start time: Mon Jun 24 15:29:00 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -83,27 +83,26 @@ Pseudocharge radii of atom type 2 : 6.59 0.02 6.64 (x, y, z dir) Number of atoms of type 2 : 4 Estimated total memory usage : 5.07 GB Estimated memory per processor : 54.04 MB -WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -9.5340039598E+01 9.585E-02 12.614 -2 -9.5369984302E+01 7.337E-02 4.644 -3 -9.5374010270E+01 3.912E-02 4.432 -4 -9.5374818631E+01 2.789E-02 4.306 -5 -9.5375247050E+01 1.144E-02 4.325 -6 -9.5375291202E+01 6.620E-03 4.104 -7 -9.5375307906E+01 3.692E-03 3.626 -8 -9.5375313639E+01 7.604E-04 4.013 -9 -9.5375314105E+01 3.736E-04 3.780 -10 -9.5375314291E+01 1.543E-04 3.482 -11 -9.5375314294E+01 5.626E-05 3.255 -12 -9.5375314279E+01 2.522E-05 3.388 -13 -9.5375314298E+01 1.020E-05 3.110 -14 -9.5375314308E+01 3.909E-06 3.073 -15 -9.5375314286E+01 2.111E-06 2.944 -16 -9.5375314295E+01 8.564E-07 2.991 +1 -9.5340039598E+01 9.585E-02 12.751 +2 -9.5369984302E+01 7.337E-02 4.706 +3 -9.5374010270E+01 3.912E-02 4.475 +4 -9.5374818631E+01 2.789E-02 4.356 +5 -9.5375247050E+01 1.144E-02 4.391 +6 -9.5375291202E+01 6.620E-03 4.162 +7 -9.5375307906E+01 3.692E-03 3.656 +8 -9.5375313639E+01 7.604E-04 3.984 +9 -9.5375314105E+01 3.736E-04 3.815 +10 -9.5375314291E+01 1.543E-04 3.488 +11 -9.5375314294E+01 5.626E-05 3.224 +12 -9.5375314279E+01 2.522E-05 3.448 +13 -9.5375314298E+01 1.020E-05 3.118 +14 -9.5375314308E+01 3.909E-06 3.102 +15 -9.5375314286E+01 2.111E-06 2.907 +16 -9.5375314295E+01 8.564E-07 2.924 Total number of SCF: 16 ==================================================================== Energy and force calculation @@ -117,14 +116,14 @@ Self and correction energy : -5.5025368980E+02 (Ha) Fermi level : -1.9970947668E-01 (Ha) RMS force : 1.4220656976E-02 (Ha/Bohr) Maximum force : 2.1522658131E-02 (Ha/Bohr) -Time for force calculation : 0.408 (sec) +Time for force calculation : 0.352 (sec) Maximum stress : 1.6929108997E+01 (Ha/Bohr**2) Maximum stress equiv. to periodic : 1.6626773481E+04 (GPa) -Time for stress calculation : 0.334 (sec) +Time for stress calculation : 0.339 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 73.031 sec +Total walltime : 73.462 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/cyclix/HfSe2_cyclix/standard/HfSe2_cyclix.refout b/tests/cyclix/HfSe2_cyclix/standard/HfSe2_cyclix.refout index 3e97e71d..1c2e25d1 100644 --- a/tests/cyclix/HfSe2_cyclix/standard/HfSe2_cyclix.refout +++ b/tests/cyclix/HfSe2_cyclix/standard/HfSe2_cyclix.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version June 24, 2024) * +* SPARC (version August 11, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Aug 11 19:42:01 2024 * +* Start time: Sun Aug 11 16:25:18 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -87,20 +87,20 @@ Estimated memory per processor : 13.44 MB Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -9.5361415354E+01 7.051E-02 3.802 -2 -9.5373880658E+01 5.147E-02 1.010 -3 -9.5375183221E+01 2.538E-02 0.989 -4 -9.5375736528E+01 1.398E-02 0.994 -5 -9.5375755589E+01 1.217E-02 0.949 -6 -9.5375791848E+01 1.754E-03 0.965 -7 -9.5375795781E+01 6.424E-04 0.946 -8 -9.5375797126E+01 4.453E-04 0.918 -9 -9.5375797236E+01 9.219E-05 0.886 -10 -9.5375797243E+01 2.881E-05 0.843 -11 -9.5375797272E+01 8.927E-06 0.839 -12 -9.5375797248E+01 4.848E-06 0.799 -13 -9.5375797270E+01 1.622E-06 0.769 -14 -9.5375797261E+01 7.923E-07 0.756 +1 -9.5361415354E+01 7.051E-02 3.191 +2 -9.5373880658E+01 5.147E-02 1.007 +3 -9.5375183221E+01 2.538E-02 0.985 +4 -9.5375736528E+01 1.398E-02 0.990 +5 -9.5375755589E+01 1.217E-02 0.944 +6 -9.5375791848E+01 1.754E-03 0.956 +7 -9.5375795781E+01 6.424E-04 0.914 +8 -9.5375797126E+01 4.453E-04 0.913 +9 -9.5375797236E+01 9.219E-05 0.894 +10 -9.5375797243E+01 2.881E-05 0.836 +11 -9.5375797272E+01 8.927E-06 0.828 +12 -9.5375797248E+01 4.848E-06 0.783 +13 -9.5375797270E+01 1.622E-06 0.765 +14 -9.5375797261E+01 7.923E-07 0.751 Total number of SCF: 14 ==================================================================== Energy and force calculation @@ -117,11 +117,11 @@ Maximum force : 2.1545123873E-02 (Ha/Bohr) Time for force calculation : 0.212 (sec) Maximum stress : 1.6263352817E+01 (Ha/Bohr**2) Maximum stress equiv. to periodic : 1.5972906984E+04 (GPa) -Time for stress calculation : 0.265 (sec) +Time for stress calculation : 0.264 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 16.831 sec +Total walltime : 16.144 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/cyclix/MoS2_cyclix_SOC/high_accuracy/MoS2_cyclix_SOC.refout b/tests/cyclix/MoS2_cyclix_SOC/high_accuracy/MoS2_cyclix_SOC.refout index 2e63695c..667a650b 100644 --- a/tests/cyclix/MoS2_cyclix_SOC/high_accuracy/MoS2_cyclix_SOC.refout +++ b/tests/cyclix/MoS2_cyclix_SOC/high_accuracy/MoS2_cyclix_SOC.refout @@ -2,7 +2,7 @@ * SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Mon Jun 24 20:09:13 2024 * +* Start time: Mon Jun 24 15:38:26 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -86,38 +86,37 @@ Pseudocharge radii of atom type 2 : 7.54 0.37 7.34 (x, y, z dir) Number of atoms of type 2 : 2 Estimated total memory usage : 4.74 GB Estimated memory per processor : 50.60 MB -WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.9732833554E+01 1.317E-01 38.578 -2 -3.0634809610E+01 9.448E-02 11.824 -3 -3.0859180558E+01 8.384E-02 11.813 -4 -3.0894753986E+01 5.760E-02 11.840 -5 -3.0900288806E+01 3.033E-02 11.927 -6 -3.0903675059E+01 2.105E-02 11.837 -7 -3.0904269495E+01 7.836E-03 11.743 -8 -3.0904235312E+01 4.475E-03 11.805 -9 -3.0904098249E+01 2.592E-03 12.231 -10 -3.0904043057E+01 2.118E-03 14.619 -11 -3.0903972999E+01 1.276E-03 11.893 -12 -3.0903942260E+01 9.724E-04 11.782 -13 -3.0903930070E+01 6.128E-04 11.775 -14 -3.0903911941E+01 4.737E-04 11.957 -15 -3.0903911279E+01 2.946E-04 11.789 -16 -3.0903918712E+01 1.894E-04 11.946 -17 -3.0903916051E+01 1.460E-04 12.145 -18 -3.0903918682E+01 1.048E-04 11.879 -19 -3.0903923244E+01 4.595E-05 11.942 -20 -3.0903924529E+01 2.590E-05 11.922 -21 -3.0903926291E+01 1.394E-05 11.868 -22 -3.0903925905E+01 9.432E-06 11.693 -23 -3.0903926026E+01 6.096E-06 11.104 -24 -3.0903925901E+01 3.411E-06 10.627 -25 -3.0903926088E+01 2.458E-06 10.315 -26 -3.0903926018E+01 1.208E-06 10.001 -27 -3.0903926032E+01 7.773E-07 10.621 +1 -2.9732833554E+01 1.317E-01 38.297 +2 -3.0634809610E+01 9.448E-02 11.899 +3 -3.0859180558E+01 8.384E-02 11.699 +4 -3.0894753986E+01 5.760E-02 11.733 +5 -3.0900288806E+01 3.033E-02 11.744 +6 -3.0903675059E+01 2.105E-02 11.797 +7 -3.0904269495E+01 7.836E-03 11.666 +8 -3.0904235312E+01 4.475E-03 11.759 +9 -3.0904098249E+01 2.592E-03 11.916 +10 -3.0904043057E+01 2.118E-03 11.883 +11 -3.0903972999E+01 1.276E-03 11.800 +12 -3.0903942260E+01 9.724E-04 11.965 +13 -3.0903930070E+01 6.128E-04 17.196 +14 -3.0903911941E+01 4.737E-04 11.801 +15 -3.0903911279E+01 2.946E-04 11.860 +16 -3.0903918712E+01 1.894E-04 11.736 +17 -3.0903916051E+01 1.460E-04 11.745 +18 -3.0903918682E+01 1.048E-04 11.812 +19 -3.0903923244E+01 4.595E-05 11.709 +20 -3.0903924529E+01 2.590E-05 11.767 +21 -3.0903926291E+01 1.394E-05 11.827 +22 -3.0903925905E+01 9.432E-06 11.493 +23 -3.0903926026E+01 6.096E-06 10.958 +24 -3.0903925901E+01 3.411E-06 10.831 +25 -3.0903926088E+01 2.458E-06 10.130 +26 -3.0903926018E+01 1.208E-06 9.829 +27 -3.0903926032E+01 7.773E-07 10.398 Total number of SCF: 27 ==================================================================== Energy and force calculation @@ -131,14 +130,14 @@ Self and correction energy : -1.6423276535E+02 (Ha) Fermi level : -2.2630069674E-01 (Ha) RMS force : 1.3464559037E-01 (Ha/Bohr) Maximum force : 1.7281605815E-01 (Ha/Bohr) -Time for force calculation : 0.946 (sec) +Time for force calculation : 0.929 (sec) Maximum stress : 8.2451400172E+00 (Ha/Bohr**2) Maximum stress equiv. to periodic : 8.1093095169E+03 (GPa) -Time for stress calculation : 0.942 (sec) +Time for stress calculation : 0.947 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 351.970 sec +Total walltime : 351.816 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/cyclix/MoS2_cyclix_SOC/standard/MoS2_cyclix_SOC.refout b/tests/cyclix/MoS2_cyclix_SOC/standard/MoS2_cyclix_SOC.refout index 3441bd72..0f968ca9 100644 --- a/tests/cyclix/MoS2_cyclix_SOC/standard/MoS2_cyclix_SOC.refout +++ b/tests/cyclix/MoS2_cyclix_SOC/standard/MoS2_cyclix_SOC.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version June 24, 2024) * +* SPARC (version August 11, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Aug 11 19:46:21 2024 * +* Start time: Sun Aug 11 16:29:36 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -90,31 +90,31 @@ Estimated memory per processor : 30.70 MB Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.0560203103E+01 1.259E-01 19.794 -2 -3.0859118974E+01 8.782E-02 6.411 -3 -3.0896446645E+01 4.895E-02 6.459 -4 -3.0900447385E+01 2.275E-02 6.490 -5 -3.0901093201E+01 9.127E-03 6.394 -6 -3.0901194780E+01 4.836E-03 6.445 -7 -3.0901126828E+01 2.149E-03 6.624 -8 -3.0901106012E+01 1.578E-03 6.523 -9 -3.0901049440E+01 1.001E-03 6.496 -10 -3.0901047494E+01 7.233E-04 6.549 -11 -3.0901040648E+01 4.837E-04 6.615 -12 -3.0901049541E+01 3.303E-04 6.567 -13 -3.0901056283E+01 1.930E-04 6.530 -14 -3.0901063815E+01 1.019E-04 6.533 -15 -3.0901063006E+01 7.747E-05 6.556 -16 -3.0901068632E+01 3.372E-05 6.451 -17 -3.0901067830E+01 2.364E-05 6.439 -18 -3.0901068534E+01 1.491E-05 6.277 -19 -3.0901068682E+01 8.939E-06 5.376 -20 -3.0901068874E+01 7.088E-06 5.318 -21 -3.0901068918E+01 4.714E-06 5.827 -22 -3.0901068849E+01 3.014E-06 5.526 -23 -3.0901068848E+01 1.861E-06 5.009 -24 -3.0901068899E+01 1.177E-06 5.107 -25 -3.0901068936E+01 6.935E-07 5.056 +1 -3.0560203103E+01 1.259E-01 19.633 +2 -3.0859118974E+01 8.782E-02 6.507 +3 -3.0896446645E+01 4.895E-02 6.408 +4 -3.0900447385E+01 2.275E-02 6.403 +5 -3.0901093201E+01 9.127E-03 6.564 +6 -3.0901194780E+01 4.836E-03 6.523 +7 -3.0901126828E+01 2.149E-03 6.529 +8 -3.0901106012E+01 1.578E-03 6.597 +9 -3.0901049440E+01 1.001E-03 6.454 +10 -3.0901047494E+01 7.233E-04 6.584 +11 -3.0901040648E+01 4.837E-04 6.649 +12 -3.0901049541E+01 3.303E-04 6.484 +13 -3.0901056283E+01 1.930E-04 6.532 +14 -3.0901063815E+01 1.019E-04 6.466 +15 -3.0901063006E+01 7.747E-05 6.456 +16 -3.0901068632E+01 3.372E-05 6.444 +17 -3.0901067830E+01 2.364E-05 6.543 +18 -3.0901068534E+01 1.491E-05 6.294 +19 -3.0901068682E+01 8.939E-06 5.373 +20 -3.0901068874E+01 7.088E-06 5.393 +21 -3.0901068918E+01 4.714E-06 5.872 +22 -3.0901068849E+01 3.014E-06 5.404 +23 -3.0901068848E+01 1.861E-06 4.957 +24 -3.0901068899E+01 1.177E-06 5.068 +25 -3.0901068936E+01 6.935E-07 5.137 Total number of SCF: 25 ==================================================================== Energy and force calculation @@ -128,14 +128,14 @@ Self and correction energy : -1.6423044860E+02 (Ha) Fermi level : -1.6774235806E-01 (Ha) RMS force : 1.3452941286E-01 (Ha/Bohr) Maximum force : 1.7277330869E-01 (Ha/Bohr) -Time for force calculation : 0.880 (sec) +Time for force calculation : 0.884 (sec) Maximum stress : 8.2517298442E+00 (Ha/Bohr**2) Maximum stress equiv. to periodic : 8.1157907830E+03 (GPa) -Time for stress calculation : 1.050 (sec) +Time for stress calculation : 1.058 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 173.032 sec +Total walltime : 172.922 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/cyclix/NiCl2_cyclix_spin/high_accuracy/NiCl2_cyclix_spin.refout b/tests/cyclix/NiCl2_cyclix_spin/high_accuracy/NiCl2_cyclix_spin.refout index 9700fe39..d8ae79fc 100644 --- a/tests/cyclix/NiCl2_cyclix_spin/high_accuracy/NiCl2_cyclix_spin.refout +++ b/tests/cyclix/NiCl2_cyclix_spin/high_accuracy/NiCl2_cyclix_spin.refout @@ -2,7 +2,7 @@ * SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Mon Jun 24 20:03:05 2024 * +* Start time: Mon Jun 24 15:32:27 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -85,29 +85,28 @@ Pseudocharge radii of atom type 2 : 6.61 0.16 6.52 (x, y, z dir) Number of atoms of type 2 : 2 Estimated total memory usage : 3.77 GB Estimated memory per processor : 40.24 MB -WARNING: Atoms are too close to boundary for b calculation. ======================================================================================== Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -6.2910924269E+01 2.0000E+00 1.129E-01 14.446 -2 -6.2929928854E+01 2.0000E+00 1.068E-01 5.622 -3 -6.2948641552E+01 2.0000E+00 3.387E-02 5.578 -4 -6.2950081701E+01 2.0000E+00 2.551E-02 5.716 -5 -6.2950691908E+01 2.0000E+00 2.235E-02 5.411 -6 -6.2951196643E+01 2.0000E+00 1.323E-02 4.930 -7 -6.2951312891E+01 2.0000E+00 3.505E-03 4.698 -8 -6.2951340596E+01 2.0000E+00 1.417E-03 4.709 -9 -6.2951343762E+01 2.0000E+00 8.493E-04 4.520 -10 -6.2951345244E+01 2.0000E+00 4.275E-04 4.388 -11 -6.2951345330E+01 2.0000E+00 8.725E-05 3.929 -12 -6.2951345380E+01 2.0000E+00 5.428E-05 3.578 -13 -6.2951345340E+01 2.0000E+00 1.441E-05 3.580 -14 -6.2951345401E+01 2.0000E+00 9.820E-06 3.407 -15 -6.2951345313E+01 2.0000E+00 5.107E-06 3.361 -16 -6.2951345320E+01 2.0000E+00 2.450E-06 3.180 -17 -6.2951345323E+01 2.0000E+00 1.309E-06 3.215 -18 -6.2951345369E+01 2.0000E+00 5.081E-07 3.158 +1 -6.2910924269E+01 2.0000E+00 1.129E-01 14.338 +2 -6.2929928854E+01 2.0000E+00 1.068E-01 5.571 +3 -6.2948641552E+01 2.0000E+00 3.387E-02 5.471 +4 -6.2950081701E+01 2.0000E+00 2.551E-02 5.361 +5 -6.2950691908E+01 2.0000E+00 2.235E-02 5.433 +6 -6.2951196643E+01 2.0000E+00 1.323E-02 4.950 +7 -6.2951312891E+01 2.0000E+00 3.505E-03 4.893 +8 -6.2951340596E+01 2.0000E+00 1.417E-03 4.702 +9 -6.2951343762E+01 2.0000E+00 8.493E-04 4.575 +10 -6.2951345244E+01 2.0000E+00 4.275E-04 4.407 +11 -6.2951345330E+01 2.0000E+00 8.725E-05 3.951 +12 -6.2951345380E+01 2.0000E+00 5.428E-05 3.677 +13 -6.2951345340E+01 2.0000E+00 1.441E-05 3.596 +14 -6.2951345401E+01 2.0000E+00 9.820E-06 3.404 +15 -6.2951345313E+01 2.0000E+00 5.107E-06 3.355 +16 -6.2951345320E+01 2.0000E+00 2.450E-06 3.149 +17 -6.2951345323E+01 2.0000E+00 1.309E-06 3.198 +18 -6.2951345369E+01 2.0000E+00 5.081E-07 3.176 Total number of SCF: 18 ==================================================================== Energy and force calculation @@ -121,14 +120,14 @@ Self and correction energy : -2.6483206126E+02 (Ha) Fermi level : -2.1775059848E-01 (Ha) RMS force : 1.0914965440E-02 (Ha/Bohr) Maximum force : 1.9680005893E-02 (Ha/Bohr) -Time for force calculation : 0.368 (sec) -Maximum stress : 4.4787699255E+02 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 4.5523369659E+05 (GPa) -Time for stress calculation : 0.408 (sec) +Time for force calculation : 0.364 (sec) +Maximum stress : 9.2703004584E+00 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 9.4225718588E+03 (GPa) +Time for stress calculation : 0.412 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 95.538 sec +Total walltime : 93.502 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/cyclix/NiCl2_cyclix_spin/high_accuracy/NiCl2_cyclix_spin.refstatic b/tests/cyclix/NiCl2_cyclix_spin/high_accuracy/NiCl2_cyclix_spin.refstatic index 1718685a..d8cbaba6 100644 --- a/tests/cyclix/NiCl2_cyclix_spin/high_accuracy/NiCl2_cyclix_spin.refstatic +++ b/tests/cyclix/NiCl2_cyclix_spin/high_accuracy/NiCl2_cyclix_spin.refstatic @@ -16,6 +16,6 @@ Atomic magnetization along Z-dir within Radius 2 Bohr: (Bohr magneton) 6.4784305600E-03 4.9631086138E-03 Stress (Ha/Bohr): - 4.4787699255E+02 + 9.2703004584E+00 Stress equiv. to all periodic (GPa): - 1.3756176154E+03 + 2.8472970978E+01 diff --git a/tests/cyclix/NiCl2_cyclix_spin/standard/NiCl2_cyclix_spin.refout b/tests/cyclix/NiCl2_cyclix_spin/standard/NiCl2_cyclix_spin.refout index 5dfb24b6..f4ef6dec 100644 --- a/tests/cyclix/NiCl2_cyclix_spin/standard/NiCl2_cyclix_spin.refout +++ b/tests/cyclix/NiCl2_cyclix_spin/standard/NiCl2_cyclix_spin.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version June 24, 2024) * +* SPARC (version August 11, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Aug 11 19:43:53 2024 * +* Start time: Sun Aug 11 16:27:09 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -89,23 +89,23 @@ Estimated memory per processor : 33.72 MB Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -6.2925840757E+01 2.0000E+00 8.703E-02 11.457 -2 -6.2940311318E+01 2.0000E+00 6.472E-02 4.743 -3 -6.2950139476E+01 2.0000E+00 2.697E-02 4.290 -4 -6.2950691311E+01 2.0000E+00 2.132E-02 4.273 -5 -6.2951012896E+01 2.0000E+00 1.317E-02 4.110 -6 -6.2951277387E+01 2.0000E+00 7.085E-03 4.611 -7 -6.2951324559E+01 2.0000E+00 2.446E-03 3.634 -8 -6.2951335819E+01 2.0000E+00 7.824E-04 3.748 -9 -6.2951336751E+01 2.0000E+00 4.036E-04 3.505 -10 -6.2951337049E+01 2.0000E+00 1.397E-04 3.184 -11 -6.2951337206E+01 2.0000E+00 5.253E-05 3.249 -12 -6.2951337070E+01 2.0000E+00 2.717E-05 3.044 -13 -6.2951337220E+01 2.0000E+00 1.465E-05 3.140 -14 -6.2951337089E+01 2.0000E+00 6.975E-06 2.815 -15 -6.2951337090E+01 2.0000E+00 3.112E-06 2.746 -16 -6.2951337097E+01 2.0000E+00 1.182E-06 2.774 -17 -6.2951337143E+01 2.0000E+00 6.327E-07 2.631 +1 -6.2925840757E+01 2.0000E+00 8.703E-02 11.512 +2 -6.2940311318E+01 2.0000E+00 6.472E-02 4.425 +3 -6.2950139476E+01 2.0000E+00 2.697E-02 4.298 +4 -6.2950691311E+01 2.0000E+00 2.132E-02 4.194 +5 -6.2951012896E+01 2.0000E+00 1.317E-02 4.109 +6 -6.2951277387E+01 2.0000E+00 7.085E-03 3.934 +7 -6.2951324559E+01 2.0000E+00 2.446E-03 3.536 +8 -6.2951335819E+01 2.0000E+00 7.824E-04 3.779 +9 -6.2951336751E+01 2.0000E+00 4.036E-04 3.484 +10 -6.2951337049E+01 2.0000E+00 1.397E-04 3.166 +11 -6.2951337206E+01 2.0000E+00 5.253E-05 3.253 +12 -6.2951337070E+01 2.0000E+00 2.717E-05 3.022 +13 -6.2951337220E+01 2.0000E+00 1.465E-05 3.123 +14 -6.2951337089E+01 2.0000E+00 6.975E-06 2.811 +15 -6.2951337090E+01 2.0000E+00 3.112E-06 2.733 +16 -6.2951337097E+01 2.0000E+00 1.182E-06 2.744 +17 -6.2951337143E+01 2.0000E+00 6.327E-07 2.608 Total number of SCF: 17 ==================================================================== Energy and force calculation @@ -119,14 +119,14 @@ Self and correction energy : -2.6483206584E+02 (Ha) Fermi level : -2.2567540575E-01 (Ha) RMS force : 1.0916336112E-02 (Ha/Bohr) Maximum force : 1.9680882182E-02 (Ha/Bohr) -Time for force calculation : 0.415 (sec) -Maximum stress : 4.3145870323E+02 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 4.3854572498E+05 (GPa) +Time for force calculation : 0.413 (sec) +Maximum stress : 1.3030287192E+23 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 1.3244319098E+26 (GPa) Time for stress calculation : 0.487 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 72.961 sec +Total walltime : 71.717 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/cyclix/NiCl2_cyclix_spin/standard/NiCl2_cyclix_spin.refstatic b/tests/cyclix/NiCl2_cyclix_spin/standard/NiCl2_cyclix_spin.refstatic index 270cc604..67c90517 100644 --- a/tests/cyclix/NiCl2_cyclix_spin/standard/NiCl2_cyclix_spin.refstatic +++ b/tests/cyclix/NiCl2_cyclix_spin/standard/NiCl2_cyclix_spin.refstatic @@ -16,6 +16,6 @@ Atomic magnetization along Z-dir within Radius 2 Bohr: (Bohr magneton) 6.6873594714E-03 5.2013936544E-03 Stress (Ha/Bohr): - 4.3145870323E+02 + -1.3030287192E+23 Stress equiv. to all periodic (GPa): - 1.3251901803E+03 + -4.0021463243E+23 diff --git a/tests/cyclix/WS2_cyclix_SOC/high_accuracy/WS2_cyclix_SOC.refout b/tests/cyclix/WS2_cyclix_SOC/high_accuracy/WS2_cyclix_SOC.refout index c3cc7ba5..15c683ab 100644 --- a/tests/cyclix/WS2_cyclix_SOC/high_accuracy/WS2_cyclix_SOC.refout +++ b/tests/cyclix/WS2_cyclix_SOC/high_accuracy/WS2_cyclix_SOC.refout @@ -2,7 +2,7 @@ * SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Mon Jun 24 20:04:41 2024 * +* Start time: Mon Jun 24 15:34:01 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -83,28 +83,27 @@ Pseudocharge radii of atom type 2 : 6.50 0.05 6.50 (x, y, z dir) Number of atoms of type 2 : 4 Estimated total memory usage : 8.59 GB Estimated memory per processor : 91.65 MB -WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2636341106E+01 6.439E-02 49.711 -2 -3.2674316881E+01 4.118E-02 12.370 -3 -3.2680575263E+01 3.265E-02 13.225 -4 -3.2682043212E+01 1.386E-02 12.834 -5 -3.2682278113E+01 7.614E-03 12.298 -6 -3.2682375741E+01 5.167E-03 14.509 -7 -3.2682395923E+01 3.202E-03 12.931 -8 -3.2682412348E+01 1.503E-03 12.025 -9 -3.2682413809E+01 7.146E-04 12.301 -10 -3.2682415705E+01 1.738E-04 12.636 -11 -3.2682415768E+01 1.552E-04 12.665 -12 -3.2682416008E+01 5.209E-05 12.524 -13 -3.2682415978E+01 2.078E-05 12.394 -14 -3.2682416011E+01 1.258E-05 12.454 -15 -3.2682415854E+01 4.792E-06 12.172 -16 -3.2682415812E+01 1.545E-06 12.332 -17 -3.2682415904E+01 5.546E-07 12.114 +1 -3.2636341106E+01 6.439E-02 49.753 +2 -3.2674316881E+01 4.118E-02 13.256 +3 -3.2680575263E+01 3.265E-02 13.265 +4 -3.2682043212E+01 1.386E-02 13.249 +5 -3.2682278113E+01 7.614E-03 13.101 +6 -3.2682375741E+01 5.167E-03 12.952 +7 -3.2682395923E+01 3.202E-03 12.965 +8 -3.2682412348E+01 1.503E-03 12.807 +9 -3.2682413809E+01 7.146E-04 15.297 +10 -3.2682415705E+01 1.738E-04 12.623 +11 -3.2682415768E+01 1.552E-04 12.691 +12 -3.2682416008E+01 5.209E-05 12.534 +13 -3.2682415978E+01 2.078E-05 12.509 +14 -3.2682416011E+01 1.258E-05 12.438 +15 -3.2682415854E+01 4.792E-06 12.467 +16 -3.2682415812E+01 1.545E-06 12.178 +17 -3.2682415904E+01 5.546E-07 12.139 Total number of SCF: 17 ==================================================================== Energy and force calculation @@ -118,14 +117,14 @@ Self and correction energy : -3.5434326045E+02 (Ha) Fermi level : -1.5365354536E-01 (Ha) RMS force : 1.0617056099E-02 (Ha/Bohr) Maximum force : 1.1836929944E-02 (Ha/Bohr) -Time for force calculation : 0.670 (sec) +Time for force calculation : 0.667 (sec) Maximum stress : 5.6865550758E+00 (Ha/Bohr**2) Maximum stress equiv. to periodic : 5.5855806578E+03 (GPa) -Time for stress calculation : 0.515 (sec) +Time for stress calculation : 0.520 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 269.049 sec +Total walltime : 261.847 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/cyclix/WS2_cyclix_SOC/standard/WS2_cyclix_SOC.refout b/tests/cyclix/WS2_cyclix_SOC/standard/WS2_cyclix_SOC.refout index ec1b7143..35bcb1e2 100644 --- a/tests/cyclix/WS2_cyclix_SOC/standard/WS2_cyclix_SOC.refout +++ b/tests/cyclix/WS2_cyclix_SOC/standard/WS2_cyclix_SOC.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version June 24, 2024) * +* SPARC (version August 11, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Aug 11 19:45:08 2024 * +* Start time: Sun Aug 11 16:28:23 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -87,23 +87,23 @@ Estimated memory per processor : 29.09 MB Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2677189053E+01 3.588E-02 13.133 -2 -3.2681591434E+01 2.011E-02 3.462 -3 -3.2682058578E+01 2.265E-02 3.458 -4 -3.2682404215E+01 1.134E-02 3.423 -5 -3.2682490908E+01 2.852E-03 3.409 -6 -3.2682516234E+01 1.439E-03 3.400 -7 -3.2682521711E+01 6.121E-04 3.340 -8 -3.2682522259E+01 4.035E-04 3.385 -9 -3.2682522297E+01 9.476E-05 3.370 -10 -3.2682522542E+01 4.684E-05 3.310 -11 -3.2682522362E+01 1.816E-05 3.306 -12 -3.2682522521E+01 1.635E-05 3.356 -13 -3.2682522493E+01 7.761E-06 3.273 -14 -3.2682522428E+01 2.302E-06 3.256 +1 -3.2677189053E+01 3.588E-02 13.159 +2 -3.2681591434E+01 2.011E-02 3.467 +3 -3.2682058578E+01 2.265E-02 3.454 +4 -3.2682404215E+01 1.134E-02 3.413 +5 -3.2682490908E+01 2.852E-03 3.420 +6 -3.2682516234E+01 1.439E-03 3.414 +7 -3.2682521711E+01 6.121E-04 3.373 +8 -3.2682522259E+01 4.035E-04 3.366 +9 -3.2682522297E+01 9.476E-05 3.343 +10 -3.2682522542E+01 4.684E-05 3.326 +11 -3.2682522362E+01 1.816E-05 3.311 +12 -3.2682522521E+01 1.635E-05 3.305 +13 -3.2682522493E+01 7.761E-06 3.277 +14 -3.2682522428E+01 2.302E-06 3.240 15 -3.2682522361E+01 1.458E-06 3.235 -16 -3.2682522398E+01 1.001E-06 3.239 -17 -3.2682522384E+01 9.772E-07 3.229 +16 -3.2682522398E+01 1.001E-06 3.643 +17 -3.2682522384E+01 9.772E-07 3.208 Total number of SCF: 17 ==================================================================== Energy and force calculation @@ -117,14 +117,14 @@ Self and correction energy : -3.5434294479E+02 (Ha) Fermi level : -1.5529386067E-01 (Ha) RMS force : 1.0631736851E-02 (Ha/Bohr) Maximum force : 1.1854502241E-02 (Ha/Bohr) -Time for force calculation : 0.329 (sec) +Time for force calculation : 0.325 (sec) Maximum stress : 5.6777108530E+00 (Ha/Bohr**2) Maximum stress equiv. to periodic : 5.5768934792E+03 (GPa) -Time for stress calculation : 0.347 (sec) +Time for stress calculation : 0.346 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 68.566 sec +Total walltime : 68.942 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/cyclix/WSe2_cyclix/high_accuracy/WSe2_cyclix.refout b/tests/cyclix/WSe2_cyclix/high_accuracy/WSe2_cyclix.refout index c8e1a131..8528072f 100644 --- a/tests/cyclix/WSe2_cyclix/high_accuracy/WSe2_cyclix.refout +++ b/tests/cyclix/WSe2_cyclix/high_accuracy/WSe2_cyclix.refout @@ -2,7 +2,7 @@ * SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Mon Jun 24 19:57:34 2024 * +* Start time: Mon Jun 24 15:26:58 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -83,25 +83,24 @@ Pseudocharge radii of atom type 2 : 7.03 0.35 7.08 (x, y, z dir) Number of atoms of type 2 : 2 Estimated total memory usage : 5.90 GB Estimated memory per processor : 62.98 MB -WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.0184876021E+02 7.628E-02 26.928 -2 -1.0185077452E+02 5.183E-02 7.315 -3 -1.0185139358E+02 3.731E-02 7.266 -4 -1.0185184157E+02 1.155E-02 7.194 -5 -1.0185181078E+02 1.297E-02 7.262 -6 -1.0185187474E+02 4.088E-03 7.274 -7 -1.0185188005E+02 6.071E-04 7.257 -8 -1.0185188070E+02 9.839E-05 7.057 -9 -1.0185188069E+02 3.649E-05 6.763 -10 -1.0185188068E+02 1.261E-05 6.749 -11 -1.0185188069E+02 7.102E-06 6.826 -12 -1.0185188069E+02 3.168E-06 6.612 -13 -1.0185188070E+02 1.086E-06 6.648 -14 -1.0185188070E+02 4.961E-07 6.541 +1 -1.0184876021E+02 7.628E-02 26.825 +2 -1.0185077452E+02 5.183E-02 7.291 +3 -1.0185139358E+02 3.731E-02 7.259 +4 -1.0185184157E+02 1.155E-02 7.201 +5 -1.0185181078E+02 1.297E-02 7.318 +6 -1.0185187474E+02 4.088E-03 7.281 +7 -1.0185188005E+02 6.071E-04 7.271 +8 -1.0185188070E+02 9.839E-05 7.033 +9 -1.0185188069E+02 3.649E-05 6.766 +10 -1.0185188068E+02 1.261E-05 6.713 +11 -1.0185188069E+02 7.102E-06 6.841 +12 -1.0185188069E+02 3.168E-06 6.583 +13 -1.0185188070E+02 1.086E-06 6.594 +14 -1.0185188070E+02 4.961E-07 6.540 Total number of SCF: 14 ==================================================================== Energy and force calculation @@ -115,14 +114,14 @@ Self and correction energy : -2.9305395850E+02 (Ha) Fermi level : -1.3870526003E-01 (Ha) RMS force : 1.9234308010E-03 (Ha/Bohr) Maximum force : 2.5323088723E-03 (Ha/Bohr) -Time for force calculation : 0.330 (sec) +Time for force calculation : 0.328 (sec) Maximum stress : 3.3470023092E-02 (Ha/Bohr**2) Maximum stress equiv. to periodic : 3.2445648442E+01 (GPa) -Time for stress calculation : 0.345 (sec) +Time for stress calculation : 0.347 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 120.064 sec +Total walltime : 119.895 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/cyclix/WSe2_cyclix/standard/WSe2_cyclix.refout b/tests/cyclix/WSe2_cyclix/standard/WSe2_cyclix.refout index 8c822968..b696f706 100644 --- a/tests/cyclix/WSe2_cyclix/standard/WSe2_cyclix.refout +++ b/tests/cyclix/WSe2_cyclix/standard/WSe2_cyclix.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version June 24, 2024) * +* SPARC (version August 11, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Aug 11 19:39:58 2024 * +* Start time: Sun Aug 11 16:23:16 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -87,18 +87,18 @@ Estimated memory per processor : 65.31 MB Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.0183254543E+02 7.636E-02 30.604 -2 -1.0183429942E+02 5.105E-02 8.147 -3 -1.0183502118E+02 3.742E-02 8.055 -4 -1.0183546549E+02 1.248E-02 8.037 -5 -1.0183544297E+02 1.356E-02 8.226 -6 -1.0183551626E+02 2.426E-03 8.194 -7 -1.0183552075E+02 3.899E-04 8.072 -8 -1.0183552093E+02 8.956E-05 7.700 -9 -1.0183552093E+02 2.844E-05 7.691 -10 -1.0183552094E+02 9.001E-06 7.614 -11 -1.0183552092E+02 7.583E-06 7.495 -12 -1.0183552095E+02 6.265E-07 7.495 +1 -1.0183254543E+02 7.636E-02 30.214 +2 -1.0183429942E+02 5.105E-02 8.072 +3 -1.0183502118E+02 3.742E-02 7.942 +4 -1.0183546549E+02 1.248E-02 7.947 +5 -1.0183544297E+02 1.356E-02 8.335 +6 -1.0183551626E+02 2.426E-03 8.658 +7 -1.0183552075E+02 3.899E-04 7.989 +8 -1.0183552093E+02 8.956E-05 7.600 +9 -1.0183552093E+02 2.844E-05 7.597 +10 -1.0183552094E+02 9.001E-06 7.519 +11 -1.0183552092E+02 7.583E-06 7.391 +12 -1.0183552095E+02 6.265E-07 7.394 Total number of SCF: 12 ==================================================================== Energy and force calculation @@ -112,14 +112,14 @@ Self and correction energy : -2.9306005079E+02 (Ha) Fermi level : -1.7844667191E-01 (Ha) RMS force : 6.4467355202E-03 (Ha/Bohr) Maximum force : 1.5322871447E-02 (Ha/Bohr) -Time for force calculation : 0.433 (sec) +Time for force calculation : 0.431 (sec) Maximum stress : 5.9634580980E-01 (Ha/Bohr**2) Maximum stress equiv. to periodic : 5.7809420810E+02 (GPa) Time for stress calculation : 0.465 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 119.753 sec +Total walltime : 119.088 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/highT/highT_Al/high_accuracy/highT_Al.inpt b/tests/highT/highT_Al/high_accuracy/highT_Al.inpt index 5b86d79d..5927d278 100644 --- a/tests/highT/highT_Al/high_accuracy/highT_Al.inpt +++ b/tests/highT/highT_Al/high_accuracy/highT_Al.inpt @@ -7,6 +7,6 @@ ELEC_TEMP_TYPE: Fermi-Dirac EXCHANGE_CORRELATION: LDA_PW TOL_SCF: 1.00E-06 CALC_STRESS: 1 -SQ_FLAG: 1 +SQ_AMBIENT_FLAG: 1 SQ_RCUT: 6 SQ_NPL_G: 60 diff --git a/tests/highT/highT_Al/high_accuracy/highT_Al.refout b/tests/highT/highT_Al/high_accuracy/highT_Al.refout index 94a61f86..33136945 100644 --- a/tests/highT/highT_Al/high_accuracy/highT_Al.refout +++ b/tests/highT/highT_Al/high_accuracy/highT_Al.refout @@ -2,7 +2,7 @@ * SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Mon Jun 24 20:04:24 2024 * +* Start time: Mon Jun 24 15:45:09 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -18,7 +18,7 @@ SPIN_TYP: 0 ELEC_TEMP_TYPE: Fermi-Dirac SMEARING: 0.3166811563 EXCHANGE_CORRELATION: LDA_PW -SQ_FLAG: 1 +SQ_AMBIENT_FLAG: 1 SQ_RCUT: 6 SQ_NPL_G: 60 SQ_GAUSS_MEM: LOW @@ -83,19 +83,23 @@ Pseudocharge radii of atom type 1 : 9.34 9.34 9.34 (x, y, z dir) Number of atoms of type 1 : 4 Estimated total memory usage : 2.45 GB Estimated memory per processor : 26.12 MB -WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.7678173683E+00 3.579E-02 0.952 -2 -3.7677849225E+00 2.726E-02 1.493 -3 -3.7677338158E+00 2.546E-03 1.229 -4 -3.7677335491E+00 1.914E-04 1.477 -5 -3.7677335477E+00 1.192E-04 1.236 -6 -3.7677335478E+00 1.296E-05 1.239 -7 -3.7677335486E+00 8.705E-07 0.772 +1 -3.7678173683E+00 3.579E-02 0.971 +2 -3.7677849225E+00 2.726E-02 1.484 +3 -3.7677338158E+00 2.546E-03 1.444 +4 -3.7677335491E+00 1.914E-04 1.461 +5 -3.7677335477E+00 1.192E-04 1.434 +6 -3.7677335478E+00 1.296E-05 1.238 +7 -3.7677335486E+00 8.705E-07 0.764 Total number of SCF: 7 +==================================================================== + sqDFT output quantities +==================================================================== +Max. eigenvalue : 3.8856795091E+01 (Ha) +Min. occupation : 7.3845143696E-54 ==================================================================== Energy and force calculation ==================================================================== @@ -108,14 +112,14 @@ Self and correction energy : -1.2498608400E+01 (Ha) Fermi level : -1.0555068794E-01 (Ha) RMS force : 7.9067929087E-02 (Ha/Bohr) Maximum force : 9.7320162609E-02 (Ha/Bohr) -Time for force calculation : 0.855 (sec) +Time for force calculation : 0.842 (sec) Pressure : 1.5826676235E+02 (GPa) Maximum stress : 1.6096289123E+02 (GPa) -Time for stress calculation : 0.068 (sec) +Time for stress calculation : 0.069 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 9.503 sec +Total walltime : 9.896 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/highT/highT_Al/standard/highT_Al.inpt b/tests/highT/highT_Al/standard/highT_Al.inpt index 9b7bc364..72e6fd69 100644 --- a/tests/highT/highT_Al/standard/highT_Al.inpt +++ b/tests/highT/highT_Al/standard/highT_Al.inpt @@ -7,6 +7,6 @@ ELEC_TEMP_TYPE: Fermi-Dirac EXCHANGE_CORRELATION: LDA_PW TOL_SCF: 1.00E-06 CALC_STRESS: 1 -SQ_FLAG: 1 +SQ_AMBIENT_FLAG: 1 SQ_RCUT: 4 SQ_NPL_G: 40 diff --git a/tests/highT/highT_Al/standard/highT_Al.refout b/tests/highT/highT_Al/standard/highT_Al.refout index 36dafe71..8e1da67a 100644 --- a/tests/highT/highT_Al/standard/highT_Al.refout +++ b/tests/highT/highT_Al/standard/highT_Al.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version June 24, 2024) * +* SPARC (version August 11, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Aug 11 19:33:33 2024 * +* Start time: Sun Aug 11 16:22:37 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -18,7 +18,7 @@ SPIN_TYP: 0 ELEC_TEMP_TYPE: Fermi-Dirac SMEARING: 0.3166811563 EXCHANGE_CORRELATION: LDA_PW -SQ_FLAG: 1 +SQ_AMBIENT_FLAG: 1 SQ_RCUT: 4 SQ_NPL_G: 40 SQ_GAUSS_MEM: LOW @@ -66,7 +66,6 @@ Density: 2.2918590774E-01 (amu/Bohr^3), 2.5682281899E+00 (g/cc) *************************************************************************** NP_DOMAIN_SQ_PARAL: 3 4 4 NP_DOMAIN_PHI_PARAL: 2 2 2 -WARNING: Default parallelization not used. This could result in degradation of performance. *************************************************************************** Initialization *************************************************************************** @@ -88,14 +87,19 @@ Estimated memory per processor : 7.66 MB Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.7675352256E+00 3.563E-02 0.754 -2 -3.7675034088E+00 2.714E-02 0.380 -3 -3.7674536570E+00 2.540E-03 0.375 -4 -3.7674534873E+00 1.909E-04 0.377 -5 -3.7674534908E+00 1.185E-04 0.377 -6 -3.7674534905E+00 1.291E-05 0.376 -7 -3.7674534913E+00 8.666E-07 0.376 +1 -3.7675352256E+00 3.563E-02 0.411 +2 -3.7675034088E+00 2.714E-02 0.743 +3 -3.7674536570E+00 2.540E-03 0.389 +4 -3.7674534873E+00 1.909E-04 0.388 +5 -3.7674534908E+00 1.185E-04 0.388 +6 -3.7674534905E+00 1.291E-05 0.388 +7 -3.7674534913E+00 8.666E-07 0.404 Total number of SCF: 7 +==================================================================== + sqDFT output quantities +==================================================================== +Max. eigenvalue : 3.8586430295E+01 (Ha) +Min. occupation : 1.7343200875E-53 ==================================================================== Energy and force calculation ==================================================================== @@ -108,14 +112,14 @@ Self and correction energy : -1.2498608400E+01 (Ha) Fermi level : -1.0552823792E-01 (Ha) RMS force : 7.9250668711E-02 (Ha/Bohr) Maximum force : 9.7518632463E-02 (Ha/Bohr) -Time for force calculation : 0.424 (sec) +Time for force calculation : 0.427 (sec) Pressure : 1.5858633137E+02 (GPa) Maximum stress : 1.6128673898E+02 (GPa) -Time for stress calculation : 0.078 (sec) +Time for stress calculation : 0.080 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 3.587 sec +Total walltime : 3.692 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/highT/highT_B4C_MD/high_accuracy/highT_B4C_MD.inpt b/tests/highT/highT_B4C_MD/high_accuracy/highT_B4C_MD.inpt index e8a6e6b7..0fae891b 100644 --- a/tests/highT/highT_B4C_MD/high_accuracy/highT_B4C_MD.inpt +++ b/tests/highT/highT_B4C_MD/high_accuracy/highT_B4C_MD.inpt @@ -10,7 +10,7 @@ RESTART_FLAG: 1 CALC_PRES: 1 -SQ_FLAG: 1 +SQ_AMBIENT_FLAG: 1 SQ_NPL_G: 50 SQ_RCUT: 1.8 diff --git a/tests/highT/highT_B4C_MD/high_accuracy/highT_B4C_MD.refaimd b/tests/highT/highT_B4C_MD/high_accuracy/highT_B4C_MD.refaimd index 54a2f918..9bac4d16 100644 --- a/tests/highT/highT_B4C_MD/high_accuracy/highT_B4C_MD.refaimd +++ b/tests/highT/highT_B4C_MD/high_accuracy/highT_B4C_MD.refaimd @@ -24,7 +24,7 @@ :MDSTEP: 1 -:MDTM: 82.41 +:MDTM: 82.21 :TWIST: 0 :TEL: 1000000 :TIO: 1010479 @@ -60,7 +60,7 @@ B - B: 2.2775020504E+00 C - C: 1.0000000000E+09 B - C: 1.4297041754E+00 :MDSTEP: 2 -:MDTM: 83.77 +:MDTM: 50.52 :TWIST: 0 :TEL: 1000000 :TIO: 1010479 @@ -89,14 +89,14 @@ B - C: 1.4297041754E+00 -2.0778545291E+00 -3.4382640988E-02 -2.7459671913E-02 1.6652870029E+00 -3.9216527758E-01 -8.2138944560E-01 :PRESIO: 1.0680750896E+04 -:PRES: 4.1758801397E+04 +:PRES: 4.1663044270E+04 :PRESIG: 1.3350938620E+04 :MIND: B - B: 2.2858880039E+00 C - C: 1.0000000000E+09 B - C: 1.4776681166E+00 :MDSTEP: 3 -:MDTM: 79.65 +:MDTM: 60.87 :TWIST: 0 :TEL: 1000000 :TIO: 1010479 @@ -125,14 +125,14 @@ B - C: 1.4776681166E+00 -1.5776626079E+00 -1.0483622650E-01 -5.8498485124E-02 1.3400426858E+00 -6.0371665671E-01 -9.6378633443E-01 :PRESIO: 1.0680750896E+04 -:PRES: 4.1727716913E+04 +:PRES: 4.1690080965E+04 :PRESIG: 1.3350938620E+04 :MIND: B - B: 2.2918771438E+00 C - C: 1.0000000000E+09 B - C: 1.5262990796E+00 :MDSTEP: 4 -:MDTM: 39.03 +:MDTM: 47.23 :TWIST: 0 :TEL: 1000000 :TIO: 1010479 @@ -161,14 +161,14 @@ B - C: 1.5262990796E+00 -1.0876499363E+00 -1.6583612771E-01 -7.8364962508E-02 1.0244584854E+00 -8.1788192025E-01 -1.1091167511E+00 :PRESIO: 1.0680750896E+04 -:PRES: 4.1706936115E+04 +:PRES: 4.1632536322E+04 :PRESIG: 1.3350938620E+04 :MIND: B - B: 2.2979776870E+00 C - C: 1.0000000000E+09 B - C: 1.5754959830E+00 :MDSTEP: 5 -:MDTM: 48.67 +:MDTM: 38.36 :TWIST: 0 :TEL: 1000000 :TIO: 1010479 @@ -197,14 +197,14 @@ B - C: 1.5754959830E+00 -6.0410711231E-01 -2.1951659877E-01 -8.5895856778E-02 7.1340083540E-01 -1.0287702231E+00 -1.2550707899E+00 :PRESIO: 1.0680750896E+04 -:PRES: 4.1696249979E+04 +:PRES: 4.1643682786E+04 :PRESIG: 1.3350938620E+04 :MIND: B - B: 2.3041048039E+00 C - C: 1.0000000000E+09 B - C: 1.6251638601E+00 :MDSTEP: 6 -:MDTM: 48.72 +:MDTM: 38.54 :TWIST: 0 :TEL: 1000000 :TIO: 1010479 @@ -233,14 +233,14 @@ B - C: 1.6251638601E+00 -1.2252052703E-01 -2.6784694434E-01 -7.9824149093E-02 4.0183807250E-01 -1.2305762697E+00 -1.3999211085E+00 :PRESIO: 1.0680750896E+04 -:PRES: 4.1695811341E+04 +:PRES: 4.1629050413E+04 :PRESIG: 1.3350938620E+04 :MIND: B - B: 2.3101753017E+00 C - C: 1.0000000000E+09 B - C: 1.6752123269E+00 :MDSTEP: 7 -:MDTM: 50.57 +:MDTM: 48.59 :TWIST: 0 :TEL: 1000000 :TIO: 1010479 @@ -269,14 +269,14 @@ B - C: 1.6752123269E+00 3.6052192888E-01 -3.1277944064E-01 -5.8833986817E-02 8.4917435489E-02 -1.4178429489E+00 -1.5424719923E+00 :PRESIO: 1.0680750896E+04 -:PRES: 4.1705890144E+04 +:PRES: 4.1647289805E+04 :PRESIG: 1.3350938620E+04 :MIND: B - B: 2.0582230748E+00 C - C: 1.0000000000E+09 B - C: 1.6188152335E+00 :MDSTEP: 8 -:MDTM: 48.68 +:MDTM: 39.38 :TWIST: 0 :TEL: 1000000 :TIO: 1010479 @@ -302,17 +302,17 @@ B - C: 1.6188152335E+00 2.3202795316E-01 5.5769681634E-01 5.4099708026E-01 -3.8499813639E-01 -1.9468857572E-01 1.4662491720E+00 -4.5354725681E-01 1.5780873821E+00 -3.0390412249E-01 - 8.4921055786E-01 -3.5589507566E-01 -2.1106419274E-02 + 8.4921055786E-01 -3.5589507566E-01 -2.1106419275E-02 -2.4269311783E-01 -1.5852005471E+00 -1.6822357105E+00 :PRESIO: 1.0680750896E+04 -:PRES: 4.1726451569E+04 +:PRES: 4.1662380763E+04 :PRESIG: 1.3350938620E+04 :MIND: B - B: 1.7992452223E+00 C - C: 1.0000000000E+09 B - C: 1.5803594075E+00 :MDSTEP: 9 -:MDTM: 48.71 +:MDTM: 48.62 :TWIST: 0 :TEL: 1000000 :TIO: 1010479 @@ -341,14 +341,14 @@ B - C: 1.5803594075E+00 1.3467285203E+00 -3.9916311540E-01 3.5023967290E-02 -5.8589051949E-01 -1.7278717187E+00 -1.8196036038E+00 :PRESIO: 1.0680750896E+04 -:PRES: 4.1757864705E+04 +:PRES: 4.1696877583E+04 :PRESIG: 1.3350938620E+04 :MIND: B - B: 1.7408279514E+00 C - C: 1.0000000000E+09 B - C: 1.5723905709E+00 :MDSTEP: 10 -:MDTM: 48.58 +:MDTM: 48.44 :TWIST: 0 :TEL: 1000000 :TIO: 1010479 @@ -374,10 +374,10 @@ B - C: 1.5723905709E+00 4.6183807923E-01 6.1217282228E-01 5.3071970274E-01 -6.3333518675E-01 -3.2503328015E-01 1.8113748929E+00 -7.3545896676E-01 1.9981290020E+00 -4.9825285660E-01 - 1.8565197515E+00 -4.4423435514E-01 1.1195068536E-01 + 1.8565197515E+00 -4.4423435514E-01 1.1195068535E-01 -9.4956367717E-01 -1.8410341890E+00 -1.9557924244E+00 :PRESIO: 1.0680750896E+04 -:PRES: 4.1800033708E+04 +:PRES: 4.1736969266E+04 :PRESIG: 1.3350938620E+04 :MIND: B - B: 1.6833030945E+00 diff --git a/tests/highT/highT_B4C_MD/high_accuracy/highT_B4C_MD.refout b/tests/highT/highT_B4C_MD/high_accuracy/highT_B4C_MD.refout index fd2c444d..3e547247 100644 --- a/tests/highT/highT_B4C_MD/high_accuracy/highT_B4C_MD.refout +++ b/tests/highT/highT_B4C_MD/high_accuracy/highT_B4C_MD.refout @@ -2,7 +2,7 @@ * SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Mon Jun 24 20:04:35 2024 * +* Start time: Mon Jun 24 15:45:20 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -18,7 +18,7 @@ SPIN_TYP: 0 ELEC_TEMP_TYPE: Fermi-Dirac ELEC_TEMP: 1000000 EXCHANGE_CORRELATION: LDA_PZ -SQ_FLAG: 1 +SQ_AMBIENT_FLAG: 1 SQ_RCUT: 1.8 SQ_NPL_G: 50 SQ_GAUSS_MEM: LOW @@ -102,16 +102,20 @@ Pseudocharge radii of atom type 2 : 6.21 6.21 6.21 (x, y, z dir) Number of atoms of type 2 : 1 Estimated total memory usage : 4.00 GB Estimated memory per processor : 42.63 MB -WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1379014064E+01 1.322E-01 22.015 -2 -2.1375127785E+01 9.229E-02 21.084 -3 -2.1371788838E+01 4.649E-03 11.927 -4 -2.1371789784E+01 2.095E-04 11.937 +1 -2.1379014064E+01 1.322E-01 19.348 +2 -2.1375127785E+01 9.229E-02 23.548 +3 -2.1371788838E+01 4.649E-03 11.956 +4 -2.1371789784E+01 2.095E-04 11.950 Total number of SCF: 4 +==================================================================== + sqDFT output quantities +==================================================================== +Max. eigenvalue : 7.7001039057E+02 (Ha) +Min. occupation : 3.2626472245E-106 ==================================================================== Energy and force calculation ==================================================================== @@ -124,18 +128,23 @@ Self and correction energy : -4.9957785966E+01 (Ha) Fermi level : -1.3762265031E+00 (Ha) RMS force : 1.3407659197E+00 (Ha/Bohr) Maximum force : 2.5923487619E+00 (Ha/Bohr) -Time for force calculation : 12.739 (sec) +Time for force calculation : 13.819 (sec) Pressure : 4.1800015403E+04 (GPa) -Time for pressure calculation : 0.324 (sec) -MD step time : 82.420 (sec) +Time for pressure calculation : 0.330 (sec) +MD step time : 82.213 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1393305252E+01 1.980E-02 19.215 -2 -2.1393165115E+01 1.372E-02 22.713 -3 -2.1393045537E+01 6.364E-04 22.354 +1 -2.1393305252E+01 1.980E-02 12.136 +2 -2.1393165115E+01 1.372E-02 12.094 +3 -2.1393045537E+01 6.364E-04 12.099 Total number of SCF: 3 +==================================================================== + sqDFT output quantities +==================================================================== +Max. eigenvalue : 7.7000768092E+02 (Ha) +Min. occupation : 3.2665608850E-106 ==================================================================== Energy and force calculation ==================================================================== @@ -148,18 +157,23 @@ Self and correction energy : -4.9967145154E+01 (Ha) Fermi level : -1.3751397249E+00 (Ha) RMS force : 1.1526794972E+00 (Ha/Bohr) Maximum force : 2.0783203900E+00 (Ha/Bohr) -Time for force calculation : 12.998 (sec) -Pressure : 4.1758801397E+04 (GPa) -Time for pressure calculation : 0.338 (sec) -MD step time : 83.777 (sec) +Time for force calculation : 12.944 (sec) +Pressure : 4.1663044270E+04 (GPa) +Time for pressure calculation : 0.329 (sec) +MD step time : 50.517 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1409325028E+01 1.990E-02 19.334 -2 -2.1409182880E+01 1.379E-02 22.359 -3 -2.1409060440E+01 6.389E-04 22.285 +1 -2.1409325028E+01 1.990E-02 12.406 +2 -2.1409182880E+01 1.379E-02 22.219 +3 -2.1409060440E+01 6.389E-04 12.053 Total number of SCF: 3 +==================================================================== + sqDFT output quantities +==================================================================== +Max. eigenvalue : 7.7000558278E+02 (Ha) +Min. occupation : 3.2696059975E-106 ==================================================================== Energy and force calculation ==================================================================== @@ -172,17 +186,22 @@ Self and correction energy : -4.9974095453E+01 (Ha) Fermi level : -1.3742871186E+00 (Ha) RMS force : 1.0402026749E+00 (Ha/Bohr) Maximum force : 1.7575756882E+00 (Ha/Bohr) -Time for force calculation : 12.959 (sec) -Pressure : 4.1727716913E+04 (GPa) -Time for pressure calculation : 0.429 (sec) -MD step time : 79.652 (sec) +Time for force calculation : 12.952 (sec) +Pressure : 4.1690080965E+04 (GPa) +Time for pressure calculation : 0.328 (sec) +MD step time : 60.876 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1419818014E+01 8.059E-04 12.133 -2 -2.1419819179E+01 5.688E-04 12.147 +1 -2.1419818014E+01 8.059E-04 12.078 +2 -2.1419819179E+01 5.688E-04 20.925 Total number of SCF: 2 +==================================================================== + sqDFT output quantities +==================================================================== +Max. eigenvalue : 7.7000335877E+02 (Ha) +Min. occupation : 3.2725109447E-106 ==================================================================== Energy and force calculation ==================================================================== @@ -195,17 +214,22 @@ Self and correction energy : -4.9978867862E+01 (Ha) Fermi level : -1.3736987624E+00 (Ha) RMS force : 9.9510535185E-01 (Ha/Bohr) Maximum force : 1.7171447206E+00 (Ha/Bohr) -Time for force calculation : 13.054 (sec) -Pressure : 4.1706936115E+04 (GPa) -Time for pressure calculation : 0.479 (sec) -MD step time : 39.032 (sec) +Time for force calculation : 12.987 (sec) +Pressure : 4.1632536322E+04 (GPa) +Time for pressure calculation : 0.328 (sec) +MD step time : 47.229 (sec) =================================================================== Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -2.1425319096E+01 7.826E-04 12.088 -2 -2.1425323836E+01 5.522E-04 22.355 +2 -2.1425323836E+01 5.522E-04 12.082 Total number of SCF: 2 +==================================================================== + sqDFT output quantities +==================================================================== +Max. eigenvalue : 7.7000101183E+02 (Ha) +Min. occupation : 3.2752468375E-106 ==================================================================== Energy and force calculation ==================================================================== @@ -218,17 +242,22 @@ Self and correction energy : -4.9981613710E+01 (Ha) Fermi level : -1.3733992825E+00 (Ha) RMS force : 9.9598577148E-01 (Ha/Bohr) Maximum force : 1.7727130653E+00 (Ha/Bohr) -Time for force calculation : 12.957 (sec) -Pressure : 4.1696249979E+04 (GPa) -Time for pressure calculation : 0.327 (sec) -MD step time : 48.676 (sec) +Time for force calculation : 12.946 (sec) +Pressure : 4.1643682786E+04 (GPa) +Time for pressure calculation : 0.333 (sec) +MD step time : 38.363 (sec) =================================================================== Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1425527206E+01 7.562E-04 12.168 -2 -2.1425528988E+01 5.338E-04 22.334 +1 -2.1425527206E+01 7.562E-04 12.272 +2 -2.1425528988E+01 5.338E-04 12.076 Total number of SCF: 2 +==================================================================== + sqDFT output quantities +==================================================================== +Max. eigenvalue : 7.7000181610E+02 (Ha) +Min. occupation : 3.2744246255E-106 ==================================================================== Energy and force calculation ==================================================================== @@ -241,17 +270,22 @@ Self and correction energy : -4.9982436253E+01 (Ha) Fermi level : -1.3733901024E+00 (Ha) RMS force : 1.0454110439E+00 (Ha/Bohr) Maximum force : 1.9067173105E+00 (Ha/Bohr) -Time for force calculation : 12.931 (sec) -Pressure : 4.1695811341E+04 (GPa) -Time for pressure calculation : 0.329 (sec) -MD step time : 48.718 (sec) +Time for force calculation : 12.928 (sec) +Pressure : 4.1629050413E+04 (GPa) +Time for pressure calculation : 0.327 (sec) +MD step time : 38.537 (sec) =================================================================== Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1420376574E+01 8.088E-04 12.142 -2 -2.1420379074E+01 5.707E-04 23.499 +1 -2.1420376574E+01 8.088E-04 12.106 +2 -2.1420379074E+01 5.707E-04 22.248 Total number of SCF: 2 +==================================================================== + sqDFT output quantities +==================================================================== +Max. eigenvalue : 7.7000725987E+02 (Ha) +Min. occupation : 3.2685292795E-106 ==================================================================== Energy and force calculation ==================================================================== @@ -264,17 +298,22 @@ Self and correction energy : -4.9981326108E+01 (Ha) Fermi level : -1.3736530643E+00 (Ha) RMS force : 1.2160081265E+00 (Ha/Bohr) Maximum force : 2.0968331945E+00 (Ha/Bohr) -Time for force calculation : 13.671 (sec) -Pressure : 4.1705890144E+04 (GPa) -Time for pressure calculation : 0.329 (sec) -MD step time : 50.568 (sec) +Time for force calculation : 12.983 (sec) +Pressure : 4.1647289805E+04 (GPa) +Time for pressure calculation : 0.328 (sec) +MD step time : 48.587 (sec) =================================================================== Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1409808652E+01 8.586E-04 12.122 -2 -2.1409808421E+01 6.059E-04 22.366 +1 -2.1409808652E+01 8.586E-04 13.103 +2 -2.1409808421E+01 6.059E-04 12.088 Total number of SCF: 2 +==================================================================== + sqDFT output quantities +==================================================================== +Max. eigenvalue : 7.7001777705E+02 (Ha) +Min. occupation : 3.2571370549E-106 ==================================================================== Energy and force calculation ==================================================================== @@ -287,17 +326,22 @@ Self and correction energy : -4.9978309865E+01 (Ha) Fermi level : -1.3741928616E+00 (Ha) RMS force : 1.4508624753E+00 (Ha/Bohr) Maximum force : 2.3241509654E+00 (Ha/Bohr) -Time for force calculation : 12.929 (sec) -Pressure : 4.1726451569E+04 (GPa) -Time for pressure calculation : 0.327 (sec) -MD step time : 48.682 (sec) +Time for force calculation : 12.948 (sec) +Pressure : 4.1662380763E+04 (GPa) +Time for pressure calculation : 0.329 (sec) +MD step time : 39.385 (sec) =================================================================== Self Consistent Field (SCF#9) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1393717624E+01 8.845E-04 12.104 -2 -2.1393718726E+01 6.243E-04 22.438 +1 -2.1393717624E+01 8.845E-04 12.100 +2 -2.1393718726E+01 6.243E-04 22.229 Total number of SCF: 2 +==================================================================== + sqDFT output quantities +==================================================================== +Max. eigenvalue : 7.7003391397E+02 (Ha) +Min. occupation : 3.2397687685E-106 ==================================================================== Energy and force calculation ==================================================================== @@ -310,17 +354,22 @@ Self and correction energy : -4.9973545424E+01 (Ha) Fermi level : -1.3749877653E+00 (Ha) RMS force : 1.7026059565E+00 (Ha/Bohr) Maximum force : 2.5767742726E+00 (Ha/Bohr) -Time for force calculation : 12.918 (sec) -Pressure : 4.1757864705E+04 (GPa) -Time for pressure calculation : 0.330 (sec) -MD step time : 48.713 (sec) +Time for force calculation : 13.035 (sec) +Pressure : 4.1696877583E+04 (GPa) +Time for pressure calculation : 0.331 (sec) +MD step time : 48.621 (sec) =================================================================== Self Consistent Field (SCF#10) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1371956755E+01 8.896E-04 12.106 -2 -2.1371954998E+01 6.279E-04 22.320 +1 -2.1371956755E+01 8.896E-04 12.079 +2 -2.1371954998E+01 6.279E-04 22.167 Total number of SCF: 2 +==================================================================== + sqDFT output quantities +==================================================================== +Max. eigenvalue : 7.7005236661E+02 (Ha) +Min. occupation : 3.2198912053E-106 ==================================================================== Energy and force calculation ==================================================================== @@ -333,14 +382,14 @@ Self and correction energy : -4.9967207246E+01 (Ha) Fermi level : -1.3760249128E+00 (Ha) RMS force : 1.9653258726E+00 (Ha/Bohr) Maximum force : 2.8488948856E+00 (Ha/Bohr) -Time for force calculation : 12.910 (sec) -Pressure : 4.1800033708E+04 (GPa) -Time for pressure calculation : 0.328 (sec) -MD step time : 48.584 (sec) +Time for force calculation : 12.951 (sec) +Pressure : 4.1736969266E+04 (GPa) +Time for pressure calculation : 0.327 (sec) +MD step time : 48.440 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 579.305 sec +Total walltime : 502.913 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/highT/highT_B4C_MD/high_accuracy/log b/tests/highT/highT_B4C_MD/high_accuracy/log deleted file mode 100644 index 5e7214d0..00000000 --- a/tests/highT/highT_B4C_MD/high_accuracy/log +++ /dev/null @@ -1,22 +0,0 @@ -WARNING: "CALC_PRES" is obsolete, use "CALC_STRESS" instead! - -fchrg = 2.90000000 > 0.0 (icmod != 0) -This pseudopotential contains non-linear core correction. - -fchrg = 2.900000, READING MODEL CORE CHARGE! - - -fchrg = 4.00000000 > 0.0 (icmod != 0) -This pseudopotential contains non-linear core correction. - -fchrg = 4.000000, READING MODEL CORE CHARGE! - - -WARNING: Pseudopotential file for atom type B has pspxc = 11, -not equal to input ixc = 2 (LDA_PZ). Be careful with the result. - -WARNING: Pseudopotential file for atom type C has pspxc = 11, -not equal to input ixc = 2 (LDA_PZ). Be careful with the result. -WARNING: Atoms too close to each other with interatomic distance of 1.477668E+00 Bohr -WARNING: Atoms too close to each other with interatomic distance of 1.683303E+00 Bohr -The program took 528.947 s. diff --git a/tests/highT/highT_B4C_MD/standard/highT_B4C_MD.inpt b/tests/highT/highT_B4C_MD/standard/highT_B4C_MD.inpt index bfcb4dae..40a561eb 100644 --- a/tests/highT/highT_B4C_MD/standard/highT_B4C_MD.inpt +++ b/tests/highT/highT_B4C_MD/standard/highT_B4C_MD.inpt @@ -9,7 +9,7 @@ TOL_SCF: 1E-3 CALC_PRES: 1 -SQ_FLAG: 1 +SQ_AMBIENT_FLAG: 1 SQ_NPL_G: 50 SQ_RCUT: 1.5 diff --git a/tests/highT/highT_B4C_MD/standard/highT_B4C_MD.refaimd b/tests/highT/highT_B4C_MD/standard/highT_B4C_MD.refaimd index cef2f3ed..63b9baad 100644 --- a/tests/highT/highT_B4C_MD/standard/highT_B4C_MD.refaimd +++ b/tests/highT/highT_B4C_MD/standard/highT_B4C_MD.refaimd @@ -24,7 +24,7 @@ :MDSTEP: 1 -:MDTM: 36.60 +:MDTM: 27.43 :TWIST: 0 :TEL: 1000000 :TIO: 1010479 @@ -60,7 +60,7 @@ B - B: 2.2775020504E+00 C - C: 1.0000000000E+09 B - C: 1.4297041754E+00 :MDSTEP: 2 -:MDTM: 22.65 +:MDTM: 22.07 :TWIST: 0 :TEL: 1000000 :TIO: 1010479 @@ -89,14 +89,14 @@ B - C: 1.4297041754E+00 -2.0802350965E+00 -3.4501448554E-02 -2.7630652610E-02 1.6672334679E+00 -3.9253246558E-01 -8.2208971728E-01 :PRESIO: 1.0680750896E+04 -:PRES: 4.1649636932E+04 +:PRES: 4.1638332896E+04 :PRESIG: 1.3350938620E+04 :MIND: B - B: 2.2858881751E+00 C - C: 1.0000000000E+09 B - C: 1.4776684538E+00 :MDSTEP: 3 -:MDTM: 21.94 +:MDTM: 22.08 :TWIST: 0 :TEL: 1000000 :TIO: 1010479 @@ -125,14 +125,14 @@ B - C: 1.4776684538E+00 -1.5791670532E+00 -1.0504955912E-01 -5.8775739392E-02 1.3412114016E+00 -6.0417557778E-01 -9.6450507017E-01 :PRESIO: 1.0680750896E+04 -:PRES: 4.1618663824E+04 +:PRES: 4.1613407861E+04 :PRESIG: 1.3350938620E+04 :MIND: B - B: 2.2918776714E+00 C - C: 1.0000000000E+09 B - C: 1.5263002184E+00 :MDSTEP: 4 -:MDTM: 16.89 +:MDTM: 16.87 :TWIST: 0 :TEL: 1000000 :TIO: 1010479 @@ -161,14 +161,14 @@ B - C: 1.5263002184E+00 -1.0886410211E+00 -1.6611105049E-01 -7.8687030561E-02 1.0252060019E+00 -8.1843766276E-01 -1.1098707142E+00 :PRESIO: 1.0680750896E+04 -:PRES: 4.1597990044E+04 +:PRES: 4.1587805338E+04 :PRESIG: 1.3350938620E+04 :MIND: B - B: 2.2979786441E+00 C - C: 1.0000000000E+09 B - C: 1.5754982301E+00 :MDSTEP: 5 -:MDTM: 16.88 +:MDTM: 17.34 :TWIST: 0 :TEL: 1000000 :TIO: 1010479 @@ -197,14 +197,14 @@ B - C: 1.5754982301E+00 -6.0472383451E-01 -2.1985182985E-01 -8.6251319891E-02 7.1389833798E-01 -1.0294335667E+00 -1.2558705874E+00 :PRESIO: 1.0680750896E+04 -:PRES: 4.1587390851E+04 +:PRES: 4.1579403871E+04 :PRESIG: 1.3350938620E+04 :MIND: B - B: 2.3041061981E+00 C - C: 1.0000000000E+09 B - C: 1.6251674256E+00 :MDSTEP: 6 -:MDTM: 16.64 +:MDTM: 16.97 :TWIST: 0 :TEL: 1000000 :TIO: 1010479 @@ -233,14 +233,14 @@ B - C: 1.6251674256E+00 -1.2269565804E-01 -2.6819509596E-01 -8.0147179225E-02 4.0207323723E-01 -1.2313442017E+00 -1.4007780869E+00 :PRESIO: 1.0680750896E+04 -:PRES: 4.1586897136E+04 +:PRES: 4.1576757278E+04 :PRESIG: 1.3350938620E+04 :MIND: B - B: 2.3101770799E+00 C - C: 1.0000000000E+09 B - C: 1.6752173633E+00 :MDSTEP: 7 -:MDTM: 16.72 +:MDTM: 17.17 :TWIST: 0 :TEL: 1000000 :TIO: 1010479 @@ -269,14 +269,14 @@ B - C: 1.6752173633E+00 3.6071834646E-01 -3.1317485378E-01 -5.9176017699E-02 8.4896610916E-02 -1.4187456024E+00 -1.5434356503E+00 :PRESIO: 1.0680750896E+04 -:PRES: 4.1596818023E+04 +:PRES: 4.1587465084E+04 :PRESIG: 1.3350938620E+04 :MIND: B - B: 2.0582282918E+00 C - C: 1.0000000000E+09 B - C: 1.6188188906E+00 :MDSTEP: 8 -:MDTM: 16.78 +:MDTM: 17.15 :TWIST: 0 :TEL: 1000000 :TIO: 1010479 @@ -305,14 +305,14 @@ B - C: 1.6188188906E+00 8.4995111273E-01 -3.5629583452E-01 -2.1352148384E-02 -2.4313622835E-01 -1.5862070110E+00 -1.6833191077E+00 :PRESIO: 1.0680750896E+04 -:PRES: 4.1617180892E+04 +:PRES: 4.1606939385E+04 :PRESIG: 1.3350938620E+04 :MIND: B - B: 1.7992516649E+00 C - C: 1.0000000000E+09 B - C: 1.5803636303E+00 :MDSTEP: 9 -:MDTM: 16.74 +:MDTM: 16.90 :TWIST: 0 :TEL: 1000000 :TIO: 1010479 @@ -341,14 +341,14 @@ B - C: 1.5803636303E+00 1.3482504637E+00 -3.9960713788E-01 3.4870865812E-02 -5.8700402224E-01 -1.7290083793E+00 -1.8208812949E+00 :PRESIO: 1.0680750896E+04 -:PRES: 4.1648338232E+04 +:PRES: 4.1638507591E+04 :PRESIG: 1.3350938620E+04 :MIND: B - B: 1.7408361771E+00 C - C: 1.0000000000E+09 B - C: 1.5723963772E+00 :MDSTEP: 10 -:MDTM: 16.74 +:MDTM: 16.77 :TWIST: 0 :TEL: 1000000 :TIO: 1010479 @@ -377,7 +377,7 @@ B - C: 1.5723963772E+00 1.8590546859E+00 -4.4469322888E-01 1.1203357539E-01 -9.5159478950E-01 -1.8421979866E+00 -1.9572197512E+00 :PRESIO: 1.0680750896E+04 -:PRES: 4.1690207346E+04 +:PRES: 4.1680154050E+04 :PRESIG: 1.3350938620E+04 :MIND: B - B: 1.6833132415E+00 diff --git a/tests/highT/highT_B4C_MD/standard/highT_B4C_MD.refout b/tests/highT/highT_B4C_MD/standard/highT_B4C_MD.refout index dc41fa87..daa725d3 100644 --- a/tests/highT/highT_B4C_MD/standard/highT_B4C_MD.refout +++ b/tests/highT/highT_B4C_MD/standard/highT_B4C_MD.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version June 24, 2024) * +* SPARC (version August 11, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Aug 11 19:33:39 2024 * +* Start time: Sun Aug 11 16:22:44 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -18,7 +18,7 @@ SPIN_TYP: 0 ELEC_TEMP_TYPE: Fermi-Dirac ELEC_TEMP: 1000000 EXCHANGE_CORRELATION: LDA_PZ -SQ_FLAG: 1 +SQ_AMBIENT_FLAG: 1 SQ_RCUT: 1.5 SQ_NPL_G: 50 SQ_GAUSS_MEM: LOW @@ -78,7 +78,6 @@ Density: 1.5674065228E+00 (amu/Bohr^3), 1.7564158533E+01 (g/cc) *************************************************************************** NP_DOMAIN_SQ_PARAL: 3 4 4 NP_DOMAIN_PHI_PARAL: 3 3 3 -WARNING: Default parallelization not used. This could result in degradation of performance. *************************************************************************** Initialization *************************************************************************** @@ -106,11 +105,16 @@ Estimated memory per processor : 19.50 MB Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1373875668E+01 1.322E-01 5.157 -2 -2.1369987877E+01 9.232E-02 8.828 -3 -2.1366651825E+01 4.649E-03 8.033 -4 -2.1366648348E+01 2.017E-04 8.021 +1 -2.1373875668E+01 1.322E-01 5.196 +2 -2.1369987877E+01 9.232E-02 5.218 +3 -2.1366651825E+01 4.649E-03 5.200 +4 -2.1366648348E+01 2.017E-04 5.208 Total number of SCF: 4 +==================================================================== + sqDFT output quantities +==================================================================== +Max. eigenvalue : 4.7337923813E+02 (Ha) +Min. occupation : 1.5612300042E-65 ==================================================================== Energy and force calculation ==================================================================== @@ -123,18 +127,23 @@ Self and correction energy : -4.9956901044E+01 (Ha) Fermi level : -1.3755476358E+00 (Ha) RMS force : 1.3424948417E+00 (Ha/Bohr) Maximum force : 2.5959195941E+00 (Ha/Bohr) -Time for force calculation : 5.555 (sec) +Time for force calculation : 5.605 (sec) Pressure : 4.1690660839E+04 (GPa) -Time for pressure calculation : 0.454 (sec) -MD step time : 36.604 (sec) +Time for pressure calculation : 0.448 (sec) +MD step time : 27.432 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -2.1388170642E+01 1.980E-02 5.189 -2 -2.1388031683E+01 1.372E-02 5.201 -3 -2.1387911986E+01 6.360E-04 5.768 +2 -2.1388031683E+01 1.372E-02 5.183 +3 -2.1387911986E+01 6.360E-04 5.185 Total number of SCF: 3 +==================================================================== + sqDFT output quantities +==================================================================== +Max. eigenvalue : 4.7337428730E+02 (Ha) +Min. occupation : 1.5642090794E-65 ==================================================================== Energy and force calculation ==================================================================== @@ -147,18 +156,23 @@ Self and correction energy : -4.9965997021E+01 (Ha) Fermi level : -1.3744614422E+00 (Ha) RMS force : 1.1539533029E+00 (Ha/Bohr) Maximum force : 2.0807046546E+00 (Ha/Bohr) -Time for force calculation : 5.597 (sec) -Pressure : 4.1649636932E+04 (GPa) -Time for pressure calculation : 0.458 (sec) -MD step time : 22.648 (sec) +Time for force calculation : 5.625 (sec) +Pressure : 4.1638332896E+04 (GPa) +Time for pressure calculation : 0.448 (sec) +MD step time : 22.067 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1404206317E+01 1.991E-02 5.183 -2 -2.1404065347E+01 1.380E-02 5.155 -3 -2.1403942805E+01 6.387E-04 5.156 +1 -2.1404206317E+01 1.991E-02 5.191 +2 -2.1404065347E+01 1.380E-02 5.194 +3 -2.1403942805E+01 6.387E-04 5.187 Total number of SCF: 3 +==================================================================== + sqDFT output quantities +==================================================================== +Max. eigenvalue : 4.7336861755E+02 (Ha) +Min. occupation : 1.5674315673E-65 ==================================================================== Energy and force calculation ==================================================================== @@ -171,17 +185,22 @@ Self and correction energy : -4.9972742857E+01 (Ha) Fermi level : -1.3736138323E+00 (Ha) RMS force : 1.0412322454E+00 (Ha/Bohr) Maximum force : 1.7590185283E+00 (Ha/Bohr) -Time for force calculation : 5.559 (sec) -Pressure : 4.1618663824E+04 (GPa) -Time for pressure calculation : 0.454 (sec) -MD step time : 21.944 (sec) +Time for force calculation : 5.614 (sec) +Pressure : 4.1613407861E+04 (GPa) +Time for pressure calculation : 0.448 (sec) +MD step time : 22.086 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1414703508E+01 8.096E-04 5.138 -2 -2.1414706011E+01 5.718E-04 5.133 +1 -2.1414703508E+01 8.096E-04 5.206 +2 -2.1414706011E+01 5.718E-04 5.196 Total number of SCF: 2 +==================================================================== + sqDFT output quantities +==================================================================== +Max. eigenvalue : 4.7336237964E+02 (Ha) +Min. occupation : 1.5708158014E-65 ==================================================================== Energy and force calculation ==================================================================== @@ -194,17 +213,22 @@ Self and correction energy : -4.9977720762E+01 (Ha) Fermi level : -1.3730216621E+00 (Ha) RMS force : 9.9603500195E-01 (Ha/Bohr) Maximum force : 1.7183423862E+00 (Ha/Bohr) -Time for force calculation : 5.738 (sec) -Pressure : 4.1597990044E+04 (GPa) -Time for pressure calculation : 0.454 (sec) -MD step time : 16.894 (sec) +Time for force calculation : 5.586 (sec) +Pressure : 4.1587805338E+04 (GPa) +Time for pressure calculation : 0.447 (sec) +MD step time : 16.869 (sec) =================================================================== Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1420192868E+01 7.768E-04 5.212 -2 -2.1420195462E+01 5.476E-04 5.191 +1 -2.1420192868E+01 7.768E-04 5.215 +2 -2.1420195462E+01 5.476E-04 5.176 Total number of SCF: 2 +==================================================================== + sqDFT output quantities +==================================================================== +Max. eigenvalue : 4.7335700267E+02 (Ha) +Min. occupation : 1.5736371678E-65 ==================================================================== Energy and force calculation ==================================================================== @@ -217,17 +241,22 @@ Self and correction energy : -4.9980747784E+01 (Ha) Fermi level : -1.3727157779E+00 (Ha) RMS force : 9.9688639947E-01 (Ha/Bohr) Maximum force : 1.7738644925E+00 (Ha/Bohr) -Time for force calculation : 5.588 (sec) -Pressure : 4.1587390851E+04 (GPa) -Time for pressure calculation : 0.454 (sec) -MD step time : 16.877 (sec) +Time for force calculation : 6.066 (sec) +Pressure : 4.1579403871E+04 (GPa) +Time for pressure calculation : 0.448 (sec) +MD step time : 17.340 (sec) =================================================================== Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1420396467E+01 7.656E-04 5.120 -2 -2.1420399356E+01 5.404E-04 5.118 +1 -2.1420396467E+01 7.656E-04 5.337 +2 -2.1420399356E+01 5.404E-04 5.164 Total number of SCF: 2 +==================================================================== + sqDFT output quantities +==================================================================== +Max. eigenvalue : 4.7335638425E+02 (Ha) +Min. occupation : 1.5739494857E-65 ==================================================================== Energy and force calculation ==================================================================== @@ -240,17 +269,22 @@ Self and correction energy : -4.9981585879E+01 (Ha) Fermi level : -1.3727057500E+00 (Ha) RMS force : 1.0462795656E+00 (Ha/Bohr) Maximum force : 1.9078916845E+00 (Ha/Bohr) -Time for force calculation : 5.530 (sec) -Pressure : 4.1586897136E+04 (GPa) -Time for pressure calculation : 0.444 (sec) -MD step time : 16.645 (sec) +Time for force calculation : 5.567 (sec) +Pressure : 4.1576757278E+04 (GPa) +Time for pressure calculation : 0.437 (sec) +MD step time : 16.972 (sec) =================================================================== Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1415263030E+01 8.031E-04 5.125 -2 -2.1415265861E+01 5.669E-04 5.126 +1 -2.1415263030E+01 8.031E-04 5.302 +2 -2.1415265861E+01 5.669E-04 5.298 Total number of SCF: 2 +==================================================================== + sqDFT output quantities +==================================================================== +Max. eigenvalue : 4.7336111670E+02 (Ha) +Min. occupation : 1.5714649284E-65 ==================================================================== Energy and force calculation ==================================================================== @@ -263,17 +297,22 @@ Self and correction energy : -4.9980398384E+01 (Ha) Fermi level : -1.3729762119E+00 (Ha) RMS force : 1.2169657636E+00 (Ha/Bohr) Maximum force : 2.0981515973E+00 (Ha/Bohr) -Time for force calculation : 5.596 (sec) -Pressure : 4.1596818023E+04 (GPa) -Time for pressure calculation : 0.444 (sec) -MD step time : 16.724 (sec) +Time for force calculation : 5.693 (sec) +Pressure : 4.1587465084E+04 (GPa) +Time for pressure calculation : 0.438 (sec) +MD step time : 17.167 (sec) =================================================================== Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1404692092E+01 8.587E-04 5.170 -2 -2.1404690472E+01 6.062E-04 5.168 +1 -2.1404692092E+01 8.587E-04 5.357 +2 -2.1404690472E+01 6.062E-04 5.346 Total number of SCF: 2 +==================================================================== + sqDFT output quantities +==================================================================== +Max. eigenvalue : 4.7338197951E+02 (Ha) +Min. occupation : 1.5608791566E-65 ==================================================================== Energy and force calculation ==================================================================== @@ -286,17 +325,22 @@ Self and correction energy : -4.9977374042E+01 (Ha) Fermi level : -1.3735179982E+00 (Ha) RMS force : 1.4519567138E+00 (Ha/Bohr) Maximum force : 2.3256678880E+00 (Ha/Bohr) -Time for force calculation : 5.571 (sec) -Pressure : 4.1617180892E+04 (GPa) -Time for pressure calculation : 0.436 (sec) -MD step time : 16.783 (sec) +Time for force calculation : 5.575 (sec) +Pressure : 4.1606939385E+04 (GPa) +Time for pressure calculation : 0.430 (sec) +MD step time : 17.146 (sec) =================================================================== Self Consistent Field (SCF#9) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1388583145E+01 8.818E-04 5.158 -2 -2.1388586540E+01 6.220E-04 5.154 +1 -2.1388583145E+01 8.818E-04 5.180 +2 -2.1388586540E+01 6.220E-04 5.175 Total number of SCF: 2 +==================================================================== + sqDFT output quantities +==================================================================== +Max. eigenvalue : 4.7341015572E+02 (Ha) +Min. occupation : 1.5466658968E-65 ==================================================================== Energy and force calculation ==================================================================== @@ -309,17 +353,22 @@ Self and correction energy : -4.9972621328E+01 (Ha) Fermi level : -1.3743106507E+00 (Ha) RMS force : 1.7039832779E+00 (Ha/Bohr) Maximum force : 2.5786919917E+00 (Ha/Bohr) -Time for force calculation : 5.562 (sec) -Pressure : 4.1648338232E+04 (GPa) -Time for pressure calculation : 0.431 (sec) -MD step time : 16.745 (sec) +Time for force calculation : 5.679 (sec) +Pressure : 4.1638507591E+04 (GPa) +Time for pressure calculation : 0.427 (sec) +MD step time : 16.899 (sec) =================================================================== Self Consistent Field (SCF#10) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1366824350E+01 8.988E-04 5.160 -2 -2.1366825732E+01 6.340E-04 5.146 +1 -2.1366824350E+01 8.988E-04 5.163 +2 -2.1366825732E+01 6.340E-04 5.157 Total number of SCF: 2 +==================================================================== + sqDFT output quantities +==================================================================== +Max. eigenvalue : 4.7343969019E+02 (Ha) +Min. occupation : 1.5318040484E-65 ==================================================================== Energy and force calculation ==================================================================== @@ -332,14 +381,14 @@ Self and correction energy : -4.9966221965E+01 (Ha) Fermi level : -1.3753530850E+00 (Ha) RMS force : 1.9670001152E+00 (Ha/Bohr) Maximum force : 2.8513041261E+00 (Ha/Bohr) -Time for force calculation : 5.563 (sec) -Pressure : 4.1690207346E+04 (GPa) -Time for pressure calculation : 0.432 (sec) -MD step time : 16.738 (sec) +Time for force calculation : 5.577 (sec) +Pressure : 4.1680154050E+04 (GPa) +Time for pressure calculation : 0.423 (sec) +MD step time : 16.771 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 198.657 sec +Total walltime : 190.829 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/highT/highT_B4C_MD/standard/log b/tests/highT/highT_B4C_MD/standard/log deleted file mode 100644 index 73d9e958..00000000 --- a/tests/highT/highT_B4C_MD/standard/log +++ /dev/null @@ -1,22 +0,0 @@ -WARNING: "CALC_PRES" is obsolete, use "CALC_STRESS" instead! - -fchrg = 2.90000000 > 0.0 (icmod != 0) -This pseudopotential contains non-linear core correction. - -fchrg = 2.900000, READING MODEL CORE CHARGE! - - -fchrg = 4.00000000 > 0.0 (icmod != 0) -This pseudopotential contains non-linear core correction. - -fchrg = 4.000000, READING MODEL CORE CHARGE! - - -WARNING: Pseudopotential file for atom type B has pspxc = 11, -not equal to input ixc = 2 (LDA_PZ). Be careful with the result. - -WARNING: Pseudopotential file for atom type C has pspxc = 11, -not equal to input ixc = 2 (LDA_PZ). Be careful with the result. -WARNING: Atoms too close to each other with interatomic distance of 1.477668E+00 Bohr -WARNING: Atoms too close to each other with interatomic distance of 1.683313E+00 Bohr -The program took 149.912 s. diff --git a/tests/highT/highT_BN/high_accuracy/highT_BN.inpt b/tests/highT/highT_BN/high_accuracy/highT_BN.inpt index 8f22ce65..1634a779 100644 --- a/tests/highT/highT_BN/high_accuracy/highT_BN.inpt +++ b/tests/highT/highT_BN/high_accuracy/highT_BN.inpt @@ -6,7 +6,7 @@ ELEC_TEMP_TYPE: Fermi-Dirac ELEC_TEMP: 1010479 EXCHANGE_CORRELATION: GGA_PBE TOL_SCF: 1.00E-06 -SQ_FLAG: 1 +SQ_AMBIENT_FLAG: 1 SQ_RCUT: 2.3 SQ_NPL_G: 50 CALC_STRESS: 1 diff --git a/tests/highT/highT_BN/high_accuracy/highT_BN.refout b/tests/highT/highT_BN/high_accuracy/highT_BN.refout index cbd3f4d4..4e1ebb3c 100644 --- a/tests/highT/highT_BN/high_accuracy/highT_BN.refout +++ b/tests/highT/highT_BN/high_accuracy/highT_BN.refout @@ -2,7 +2,7 @@ * SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Mon Jun 24 20:14:16 2024 * +* Start time: Mon Jun 24 15:53:45 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -18,7 +18,7 @@ SPIN_TYP: 0 ELEC_TEMP_TYPE: Fermi-Dirac SMEARING: 3.199996582 EXCHANGE_CORRELATION: GGA_PBE -SQ_FLAG: 1 +SQ_AMBIENT_FLAG: 1 SQ_RCUT: 2.3 SQ_NPL_G: 50 SQ_GAUSS_MEM: LOW @@ -88,20 +88,24 @@ Pseudocharge radii of atom type 2 : 6.75 6.75 6.75 (x, y, z dir) Number of atoms of type 2 : 2 Estimated total memory usage : 7.92 GB Estimated memory per processor : 84.53 MB -WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.6555999439E+01 2.853E-01 39.257 -2 -3.6504886137E+01 2.011E-01 44.002 -3 -3.6454017727E+01 1.102E-02 43.780 -4 -3.6454009367E+01 1.781E-03 44.842 -5 -3.6454010512E+01 6.188E-04 25.326 -6 -3.6454011876E+01 7.883E-06 43.890 -7 -3.6454011881E+01 3.524E-06 43.892 -8 -3.6454011889E+01 1.357E-07 43.915 +1 -3.6555999439E+01 2.853E-01 37.179 +2 -3.6504886137E+01 2.011E-01 39.418 +3 -3.6454017727E+01 1.102E-02 42.030 +4 -3.6454009367E+01 1.781E-03 46.758 +5 -3.6454010512E+01 6.188E-04 41.430 +6 -3.6454011876E+01 7.883E-06 42.466 +7 -3.6454011881E+01 3.524E-06 25.271 +8 -3.6454011889E+01 1.357E-07 43.828 Total number of SCF: 8 +==================================================================== + sqDFT output quantities +==================================================================== +Max. eigenvalue : 6.5131197003E+02 (Ha) +Min. occupation : 2.5974930017E-89 ==================================================================== Energy and force calculation ==================================================================== @@ -114,14 +118,14 @@ Self and correction energy : -5.2980128274E+01 (Ha) Fermi level : -3.6270862370E+00 (Ha) RMS force : 3.0797104026E-01 (Ha/Bohr) Maximum force : 4.4713223381E-01 (Ha/Bohr) -Time for force calculation : 27.139 (sec) +Time for force calculation : 26.989 (sec) Pressure : 2.0883705916E+04 (GPa) Maximum stress : 2.1008207397E+04 (GPa) -Time for stress calculation : 0.169 (sec) +Time for stress calculation : 0.170 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 357.623 sec +Total walltime : 346.994 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/highT/highT_BN/high_accuracy/log b/tests/highT/highT_BN/high_accuracy/log deleted file mode 100644 index 4e748910..00000000 --- a/tests/highT/highT_BN/high_accuracy/log +++ /dev/null @@ -1,14 +0,0 @@ - -fchrg = 2.90000000 > 0.0 (icmod != 0) -This pseudopotential contains non-linear core correction. - -fchrg = 2.900000, READING MODEL CORE CHARGE! - - -fchrg = 4.00000000 > 0.0 (icmod != 0) -This pseudopotential contains non-linear core correction. - -fchrg = 4.000000, READING MODEL CORE CHARGE! - -WARNING: The density after mixing has negative components! -The program took 374.314 s. diff --git a/tests/highT/highT_BN/standard/highT_BN.inpt b/tests/highT/highT_BN/standard/highT_BN.inpt index 38291092..3b512bd2 100644 --- a/tests/highT/highT_BN/standard/highT_BN.inpt +++ b/tests/highT/highT_BN/standard/highT_BN.inpt @@ -6,7 +6,7 @@ ELEC_TEMP_TYPE: Fermi-Dirac ELEC_TEMP: 1010479 EXCHANGE_CORRELATION: GGA_PBE TOL_SCF: 1.00E-06 -SQ_FLAG: 1 +SQ_AMBIENT_FLAG: 1 SQ_NPL_G: 35 SQ_RCUT: 1.5 CALC_STRESS: 1 diff --git a/tests/highT/highT_BN/standard/highT_BN.refout b/tests/highT/highT_BN/standard/highT_BN.refout index 771ffcb7..8492a256 100644 --- a/tests/highT/highT_BN/standard/highT_BN.refout +++ b/tests/highT/highT_BN/standard/highT_BN.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version June 24, 2024) * +* SPARC (version August 11, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Aug 11 19:37:02 2024 * +* Start time: Sun Aug 11 16:25:58 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -18,7 +18,7 @@ SPIN_TYP: 0 ELEC_TEMP_TYPE: Fermi-Dirac SMEARING: 3.199996582 EXCHANGE_CORRELATION: GGA_PBE -SQ_FLAG: 1 +SQ_AMBIENT_FLAG: 1 SQ_RCUT: 1.5 SQ_NPL_G: 35 SQ_GAUSS_MEM: LOW @@ -66,7 +66,6 @@ Density: 8.0609215600E-01 (amu/Bohr^3), 9.0329663770E+00 (g/cc) *************************************************************************** NP_DOMAIN_SQ_PARAL: 3 4 4 NP_DOMAIN_PHI_PARAL: 3 4 4 -WARNING: Default parallelization not used. This could result in degradation of performance. *************************************************************************** Initialization *************************************************************************** @@ -93,15 +92,20 @@ Estimated memory per processor : 15.99 MB Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.6551092872E+01 2.853E-01 4.642 -2 -3.6500014002E+01 2.011E-01 9.038 -3 -3.6449191502E+01 1.101E-02 4.875 -4 -3.6449179686E+01 1.868E-03 4.726 -5 -3.6449182360E+01 7.925E-04 4.727 -6 -3.6449184023E+01 9.342E-06 4.723 -7 -3.6449184032E+01 3.432E-06 4.722 -8 -3.6449184030E+01 1.784E-07 4.723 +1 -3.6551092872E+01 2.853E-01 4.639 +2 -3.6500014002E+01 2.011E-01 4.651 +3 -3.6449191502E+01 1.101E-02 4.648 +4 -3.6449179686E+01 1.868E-03 4.649 +5 -3.6449182360E+01 7.925E-04 4.650 +6 -3.6449184023E+01 9.342E-06 4.646 +7 -3.6449184032E+01 3.432E-06 4.646 +8 -3.6449184030E+01 1.784E-07 4.647 Total number of SCF: 8 +==================================================================== + sqDFT output quantities +==================================================================== +Max. eigenvalue : 4.9152043482E+02 (Ha) +Min. occupation : 1.2622150273E-67 ==================================================================== Energy and force calculation ==================================================================== @@ -114,14 +118,14 @@ Self and correction energy : -5.2979845782E+01 (Ha) Fermi level : -3.6261731557E+00 (Ha) RMS force : 3.0835465050E-01 (Ha/Bohr) Maximum force : 4.4766746524E-01 (Ha/Bohr) -Time for force calculation : 5.082 (sec) +Time for force calculation : 5.060 (sec) Pressure : 2.0817844536E+04 (GPa) Maximum stress : 2.0942239463E+04 (GPa) -Time for stress calculation : 0.215 (sec) +Time for stress calculation : 0.223 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 47.883 sec +Total walltime : 42.895 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/highT/highT_BN/standard/log b/tests/highT/highT_BN/standard/log deleted file mode 100644 index e8a27d7c..00000000 --- a/tests/highT/highT_BN/standard/log +++ /dev/null @@ -1,14 +0,0 @@ - -fchrg = 2.90000000 > 0.0 (icmod != 0) -This pseudopotential contains non-linear core correction. - -fchrg = 2.900000, READING MODEL CORE CHARGE! - - -fchrg = 4.00000000 > 0.0 (icmod != 0) -This pseudopotential contains non-linear core correction. - -fchrg = 4.000000, READING MODEL CORE CHARGE! - -WARNING: The density after mixing has negative components! -The program took 31.956 s. diff --git a/tests/highT/highT_C_PBE0/high_accuracy/highT_C_PBE0.inpt b/tests/highT/highT_C_PBE0/high_accuracy/highT_C_PBE0.inpt new file mode 100644 index 00000000..6b615182 --- /dev/null +++ b/tests/highT/highT_C_PBE0/high_accuracy/highT_C_PBE0.inpt @@ -0,0 +1,15 @@ +CELL: 3.73494685183331 3.73494685183331 3.73494685183331 +MESH_SPACING: 0.25 +FD_ORDER: 12 +BC: P P P +ELEC_TEMP: 1000000 +ELEC_TEMP_TYPE: Fermi-Dirac +EXCHANGE_CORRELATION: PBE0 +TOL_SCF: 1.00E-06 + +SQ_HIGHT_FLAG: 1 +SQ_RCUT: 1.5 +SQ_NPL_G: 20 + +SQ_HIGHT_GAUSS_HYBRID_MEM: low +CALC_STRESS: 1 \ No newline at end of file diff --git a/tests/highT/highT_C_PBE0/high_accuracy/highT_C_PBE0.ion b/tests/highT/highT_C_PBE0/high_accuracy/highT_C_PBE0.ion new file mode 100644 index 00000000..e65fbbce --- /dev/null +++ b/tests/highT/highT_C_PBE0/high_accuracy/highT_C_PBE0.ion @@ -0,0 +1,8 @@ +ATOM_TYPE: C # atom type +N_TYPE_ATOM: 4 # number of atoms of this type +PSEUDO_POT: ../../../../psps/06_C_4_1.2_1.2_pbe_n_v1.0.psp8 +COORD_FRAC: # coordinates follows +0.03 0.05 0.00 +0.53 0.04 0.50 +0.00 0.54 0.53 +0.50 0.50 0.06 \ No newline at end of file diff --git a/tests/highT/highT_C_PBE0/high_accuracy/highT_C_PBE0.refout b/tests/highT/highT_C_PBE0/high_accuracy/highT_C_PBE0.refout new file mode 100644 index 00000000..5f6b6ad4 --- /dev/null +++ b/tests/highT/highT_C_PBE0/high_accuracy/highT_C_PBE0.refout @@ -0,0 +1,172 @@ +*************************************************************************** +* SPARC (version July 25, 2024) * +* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Start time: Thu Jul 25 14:50:39 2024 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 3.73494685183331 3.73494685183331 3.73494685183331 +LATVEC: +1.000000000000000 0.000000000000000 0.000000000000000 +0.000000000000000 1.000000000000000 0.000000000000000 +0.000000000000000 0.000000000000000 1.000000000000000 +FD_GRID: 15 15 15 +FD_ORDER: 12 +BC: P P P +SPIN_TYP: 0 +ELEC_TEMP_TYPE: Fermi-Dirac +SMEARING: 3.166811563 +EXCHANGE_CORRELATION: PBE0 +SQ_HIGHT_FLAG: 1 +SQ_RCUT: 1.5 +SQ_NPL_G: 20 +SQ_GAUSS_HYBRID_MEM: LOW +SQ_TOL_OCC: 1.00E-06 +CALC_STRESS: 1 +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 1.00E-06 +POISSON_SOLVER: AAR +TOL_POISSON: 1.00E-08 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-09 +EXX_ACC: 1 +EXX_FRAC: 0.25 +TOL_FOCK: 2.00E-07 +TOL_SCF_INIT: 1.00E-03 +MAXIT_FOCK: 20 +MINIT_FOCK: 2 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +TOL_PRECOND: 6.20E-05 +PRECOND_KERKER_KTF: 1 +PRECOND_KERKER_THRESH: 0.1 +MIXING_PARAMETER: 0.3 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART: 0 +REFERENCE_CUTOFF: 0.5 +RHO_TRIGGER: 4 +NUM_CHEFSI: 1 +FIX_RAND: 0 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_ENERGY_DENSITY: 0 +OUTPUT_FILE: highT_C_PBE0/temp_run/highT_C_PBE0 +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +3.734946851833310 0.000000000000000 0.000000000000000 +0.000000000000000 3.734946851833310 0.000000000000000 +0.000000000000000 0.000000000000000 3.734946851833310 +Volume: 5.2101866120E+01 (Bohr^3) +Density: 9.2208597461E-01 (amu/Bohr^3), 1.0332778384E+01 (g/cc) +*************************************************************************** + Parallelization +*************************************************************************** +NP_DOMAIN_SQ_PARAL: 4 4 6 +NP_DOMAIN_PHI_PARAL: 2 2 2 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 96 +Mesh spacing : 0.248996 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : highT_C_PBE0/temp_run/highT_C_PBE0.out +Total number of atom types : 1 +Total number of atoms : 4 +Total number of electrons : 16 +Atom type 1 (valence electrons) : C 4 +Pseudopotential : ../psps/06_C_4_1.2_1.2_pbe_n_v1.0.psp8 +Atomic mass : 12.0106 +Pseudocharge radii of atom type 1 : 7.47 7.47 7.47 (x, y, z dir) +Number of atoms of type 1 : 4 +Estimated total memory usage : 30.12 GB +Estimated memory per processor : 321.23 MB +=================================================================== + Self Consistent Field (SCF#1) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.3703979106E+01 1.280E-01 0.299 +2 -3.3701666531E+01 9.089E-02 0.124 +3 -3.3699209860E+01 1.059E-03 0.075 +4 -3.3699210046E+01 3.207E-04 0.074 +Total number of SCF: 4 +==================================================================== + sqDFT output quantities +==================================================================== +Max. eigenvalue : 1.6736004848E+02 (Ha) +Min. occupation : 8.6800325037E-24 + +No.1 Exx outer loop. Basis timing: 2.589 (sec) +1 -3.3227675526E+01 6.020E-03 24.060 +2 -3.3227667535E+01 4.247E-03 23.981 +3 -3.3227659714E+01 4.855E-05 24.512 +4 -3.3227659718E+01 3.058E-07 24.006 +Total number of SCF: 4 +==================================================================== + sqDFT output quantities +==================================================================== +Max. eigenvalue : 1.6752589951E+02 (Ha) +Min. occupation : 8.5190458179E-24 +Exx outer loop error: 8.3345728538e-04 + +No.2 Exx outer loop. Basis timing: 2.108 (sec) +1 -3.3227666832E+01 7.449E-05 23.993 +2 -3.3227666832E+01 5.255E-05 23.989 +3 -3.3227666833E+01 6.968E-08 24.041 +Total number of SCF: 3 +==================================================================== + sqDFT output quantities +==================================================================== +Max. eigenvalue : 1.6752589869E+02 (Ha) +Min. occupation : 8.5185390500E-24 +Exx outer loop error: 7.1662986371e-06 + +No.3 Exx outer loop. Basis timing: 2.134 (sec) +1 -3.3227666835E+01 1.081E-06 23.992 +2 -3.3227666834E+01 7.624E-07 24.037 +Total number of SCF: 2 +==================================================================== + sqDFT output quantities +==================================================================== +Max. eigenvalue : 1.6752589868E+02 (Ha) +Min. occupation : 8.5185349210E-24 +Exx outer loop error: 6.9380164613e-08 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -3.3227666695E+01 (Ha/atom) +Total free energy : -1.3291066678E+02 (Ha) +Band structure energy : 7.1132589181E+01 (Ha) +Exchange correlation energy : -8.8861942929E+00 (Ha) +Self and correction energy : -4.1401224294E+01 (Ha) +-Entropy*kb*T : -1.7176077920E+02 (Ha) +Fermi level : -2.8895579470E+00 (Ha) +RMS force : 3.8046652969E-01 (Ha/Bohr) +Maximum force : 5.7761567424E-01 (Ha/Bohr) +Time for force calculation : 0.193 (sec) +Pressure : 2.5149802882E+04 (GPa) +Maximum stress : 2.5181751961E+04 (GPa) +Time for stress calculation : 0.327 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 269.568 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * +*************************************************************************** + diff --git a/tests/highT/highT_C_PBE0/high_accuracy/highT_C_PBE0.refstatic b/tests/highT/highT_C_PBE0/high_accuracy/highT_C_PBE0.refstatic new file mode 100644 index 00000000..30b6cd42 --- /dev/null +++ b/tests/highT/highT_C_PBE0/high_accuracy/highT_C_PBE0.refstatic @@ -0,0 +1,18 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of C: + 0.0300000000 0.0500000000 0.0000000000 + 0.5300000000 0.0400000000 0.5000000000 + 0.0000000000 0.5400000000 0.5300000000 + 0.5000000000 0.5000000000 0.0600000000 +Total free energy (Ha): -1.329106667806911E+02 +Atomic forces (Ha/Bohr): + -1.0103597688E-01 -3.2151376732E-01 1.2947975883E-02 + -8.9034740731E-02 -2.7713082664E-01 2.7756167784E-01 + 9.3971604002E-02 1.6437152181E-01 7.8016771788E-02 + 9.6099113608E-02 4.3427307215E-01 -3.6852642551E-01 +Stress (GPa): + -2.5145131863E+04 -2.8931717058E+01 -5.9715116903E+01 + -2.8931717058E+01 -2.5181751961E+04 4.0544636727E+01 + -5.9715116903E+01 4.0544636727E+01 -2.5122524822E+04 diff --git a/tests/highT/highT_C_PBE0/standard/highT_C_PBE0.inpt b/tests/highT/highT_C_PBE0/standard/highT_C_PBE0.inpt new file mode 100644 index 00000000..16c144fb --- /dev/null +++ b/tests/highT/highT_C_PBE0/standard/highT_C_PBE0.inpt @@ -0,0 +1,16 @@ +CELL: 3.73494685183331 3.73494685183331 3.73494685183331 +MESH_SPACING: 0.3 +FD_ORDER: 12 +BC: P P P +ELEC_TEMP: 1000000 +ELEC_TEMP_TYPE: Fermi-Dirac +EXCHANGE_CORRELATION: PBE0 +TOL_SCF: 1.00E-06 + +SQ_HIGHT_FLAG: 1 +SQ_RCUT: 1.68 +SQ_NPL_G: 15 + + +SQ_HIGHT_GAUSS_HYBRID_MEM: low +CALC_STRESS: 1 \ No newline at end of file diff --git a/tests/highT/highT_C_PBE0/standard/highT_C_PBE0.ion b/tests/highT/highT_C_PBE0/standard/highT_C_PBE0.ion new file mode 100644 index 00000000..e65fbbce --- /dev/null +++ b/tests/highT/highT_C_PBE0/standard/highT_C_PBE0.ion @@ -0,0 +1,8 @@ +ATOM_TYPE: C # atom type +N_TYPE_ATOM: 4 # number of atoms of this type +PSEUDO_POT: ../../../../psps/06_C_4_1.2_1.2_pbe_n_v1.0.psp8 +COORD_FRAC: # coordinates follows +0.03 0.05 0.00 +0.53 0.04 0.50 +0.00 0.54 0.53 +0.50 0.50 0.06 \ No newline at end of file diff --git a/tests/highT/highT_C_PBE0/standard/highT_C_PBE0.refout b/tests/highT/highT_C_PBE0/standard/highT_C_PBE0.refout new file mode 100644 index 00000000..0ad554b6 --- /dev/null +++ b/tests/highT/highT_C_PBE0/standard/highT_C_PBE0.refout @@ -0,0 +1,153 @@ +*************************************************************************** +* SPARC (version Sept 24, 2024) * +* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Start time: Tue Sep 24 15:34:51 2024 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 3.73494685183331 3.73494685183331 3.73494685183331 +LATVEC: +1.000000000000000 0.000000000000000 0.000000000000000 +0.000000000000000 1.000000000000000 0.000000000000000 +0.000000000000000 0.000000000000000 1.000000000000000 +FD_GRID: 13 13 13 +FD_ORDER: 12 +BC: P P P +SPIN_TYP: 0 +ELEC_TEMP_TYPE: Fermi-Dirac +SMEARING: 3.166811563 +EXCHANGE_CORRELATION: PBE0 +SQ_RCUT: 1.68 +SQ_NPL_G: 15 +SQ_HIGHT_FLAG: 1 +SQ_HIGHT_GAUSS_HYBRID_MEM: LOW +SQ_TOL_OCC: 1.00E-06 +CALC_STRESS: 1 +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 1.00E-06 +POISSON_SOLVER: AAR +TOL_POISSON: 1.00E-08 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-09 +EXX_ACC: 1 +EXX_FRAC: 0.25 +TOL_FOCK: 2.00E-07 +TOL_SCF_INIT: 1.00E-03 +MAXIT_FOCK: 20 +MINIT_FOCK: 2 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +TOL_PRECOND: 8.25E-05 +PRECOND_KERKER_KTF: 1 +PRECOND_KERKER_THRESH: 0.1 +MIXING_PARAMETER: 0.3 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART: 0 +REFERENCE_CUTOFF: 0.5 +RHO_TRIGGER: 4 +NUM_CHEFSI: 1 +FIX_RAND: 0 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_ENERGY_DENSITY: 0 +OUTPUT_FILE: highT/highT_C_PBE0/temp_run/highT_C_PBE0 +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +3.734946851833310 0.000000000000000 0.000000000000000 +0.000000000000000 3.734946851833310 0.000000000000000 +0.000000000000000 0.000000000000000 3.734946851833310 +Volume: 5.2101866120E+01 (Bohr^3) +Density: 9.2208597461E-01 (amu/Bohr^3), 1.0332778384E+01 (g/cc) +*************************************************************************** + Parallelization +*************************************************************************** +NP_SPIN_PARAL: 1 +NP_DOMAIN_SQ_PARAL: 3 4 4 +NP_DOMAIN_PHI_PARAL: 2 2 2 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 48 +Mesh spacing : 0.287304 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : highT/highT_C_PBE0/temp_run/highT_C_PBE0.out +Total number of atom types : 1 +Total number of atoms : 4 +Total number of electrons : 16 +Atom type 1 (valence electrons) : C 4 +Pseudopotential : ../psps/06_C_4_1.2_1.2_pbe_n_v1.0.psp8 +Atomic mass : 12.0106 +Pseudocharge radii of atom type 1 : 7.76 7.76 7.76 (x, y, z dir) +Number of atoms of type 1 : 4 +Estimated total memory usage : 11.06 GB +Estimated memory per processor : 236.05 MB +=================================================================== + Self Consistent Field (SCF#1) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.3706856451E+01 1.282E-01 0.095 +2 -3.3704528708E+01 9.103E-02 0.093 +3 -3.3702072596E+01 1.037E-03 0.070 +4 -3.3702072776E+01 2.571E-04 0.069 +Total number of SCF: 4 + +No.1 Exx outer loop. Basis timing: 0.691 (sec) +1 -3.3230488031E+01 6.028E-03 7.228 +2 -3.3230480064E+01 4.253E-03 9.695 +3 -3.3230472272E+01 4.769E-05 9.684 +4 -3.3230472277E+01 2.746E-07 9.685 +Total number of SCF: 4 +Exx outer loop error: 8.3266130039e-04 + +No.2 Exx outer loop. Basis timing: 0.607 (sec) +1 -3.3230478724E+01 7.464E-05 7.228 +2 -3.3230478723E+01 5.267E-05 9.693 +3 -3.3230478724E+01 7.013E-08 9.693 +Total number of SCF: 3 +Exx outer loop error: 7.1286871847e-06 + +No.3 Exx outer loop. Basis timing: 0.596 (sec) +1 -3.3230478711E+01 1.084E-06 9.687 +2 -3.3230478709E+01 7.648E-07 9.700 +Total number of SCF: 2 +Exx outer loop error: 6.8493521271e-08 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -3.3230478572E+01 (Ha/atom) +Total free energy : -1.3292191429E+02 (Ha) +Band structure energy : 7.1182646038E+01 (Ha) +Exchange correlation energy : -8.8861611954E+00 (Ha) +Self and correction energy : -4.1400920467E+01 (Ha) +-Entropy*kb*T : -1.7182195546E+02 (Ha) +Fermi level : -2.8903361821E+00 (Ha) +RMS force : 3.8091293203E-01 (Ha/Bohr) +Maximum force : 5.7826717409E-01 (Ha/Bohr) +Time for force calculation : 0.186 (sec) +Pressure : 2.5097434492E+04 (GPa) +Maximum stress : 2.5132834876E+04 (GPa) +Time for stress calculation : 0.358 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 86.289 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * +*************************************************************************** + diff --git a/tests/highT/highT_C_PBE0/standard/highT_C_PBE0.refstatic b/tests/highT/highT_C_PBE0/standard/highT_C_PBE0.refstatic new file mode 100644 index 00000000..2fe98b32 --- /dev/null +++ b/tests/highT/highT_C_PBE0/standard/highT_C_PBE0.refstatic @@ -0,0 +1,18 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of C: + 0.0300000000 0.0500000000 0.0000000000 + 0.5300000000 0.0400000000 0.5000000000 + 0.0000000000 0.5400000000 0.5300000000 + 0.5000000000 0.5000000000 0.0600000000 +Total free energy (Ha): -1.329219142882879E+02 +Atomic forces (Ha/Bohr): + -1.0080915975E-01 -3.2199000973E-01 1.2975326109E-02 + -8.9384360319E-02 -2.7730988822E-01 2.7805553920E-01 + 9.4101441151E-02 1.6457008628E-01 7.7980283362E-02 + 9.6092078917E-02 4.3472981167E-01 -3.6901114867E-01 +Stress (GPa): + -2.5092441619E+04 -2.8975087959E+01 -5.9687490502E+01 + -2.8975087959E+01 -2.5132834876E+04 4.0634917194E+01 + -5.9687490502E+01 4.0634917194E+01 -2.5067026980E+04 diff --git a/tests/highT/highT_H/high_accuracy/highT_H.inpt b/tests/highT/highT_H/high_accuracy/highT_H.inpt index e588c2b2..87b2ed2a 100644 --- a/tests/highT/highT_H/high_accuracy/highT_H.inpt +++ b/tests/highT/highT_H/high_accuracy/highT_H.inpt @@ -8,6 +8,6 @@ EXCHANGE_CORRELATION: LDA_PZ TOL_SCF: 1E-6 CALC_STRESS: 1 -SQ_FLAG: 1 +SQ_AMBIENT_FLAG: 1 SQ_RCUT: 2 SQ_NPL_G: 60 diff --git a/tests/highT/highT_H/high_accuracy/highT_H.refout b/tests/highT/highT_H/high_accuracy/highT_H.refout index 802887a0..442efb28 100644 --- a/tests/highT/highT_H/high_accuracy/highT_H.refout +++ b/tests/highT/highT_H/high_accuracy/highT_H.refout @@ -2,7 +2,7 @@ * SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Mon Jun 24 20:20:15 2024 * +* Start time: Mon Jun 24 15:59:34 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -18,7 +18,7 @@ SPIN_TYP: 0 ELEC_TEMP_TYPE: Fermi-Dirac SMEARING: 3.166811563 EXCHANGE_CORRELATION: LDA_PZ -SQ_FLAG: 1 +SQ_AMBIENT_FLAG: 1 SQ_RCUT: 2 SQ_NPL_G: 60 SQ_GAUSS_MEM: LOW @@ -83,21 +83,25 @@ Pseudocharge radii of atom type 1 : 4.28 4.28 4.28 (x, y, z dir) Number of atoms of type 1 : 4 Estimated total memory usage : 1.92 GB Estimated memory per processor : 20.48 MB -WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2387091358E+01 7.206E-01 1.942 -2 -1.2376467252E+01 5.448E-01 1.782 -3 -1.2360805172E+01 5.136E-02 1.766 -4 -1.2360716396E+01 8.004E-03 1.768 -5 -1.2360714768E+01 2.562E-03 1.783 -6 -1.2360714782E+01 1.308E-04 1.767 -7 -1.2360714781E+01 6.481E-05 1.763 +1 -1.2387091358E+01 7.206E-01 1.997 +2 -1.2376467252E+01 5.448E-01 3.075 +3 -1.2360805172E+01 5.136E-02 1.765 +4 -1.2360716396E+01 8.004E-03 1.769 +5 -1.2360714768E+01 2.562E-03 1.767 +6 -1.2360714782E+01 1.308E-04 1.765 +7 -1.2360714781E+01 6.481E-05 1.762 8 -1.2360714773E+01 8.681E-06 1.762 -9 -1.2360714776E+01 8.361E-07 1.765 +9 -1.2360714776E+01 8.361E-07 1.760 Total number of SCF: 9 +==================================================================== + sqDFT output quantities +==================================================================== +Max. eigenvalue : 2.7733388087E+02 (Ha) +Min. occupation : 1.0170165007E-39 ==================================================================== Energy and force calculation ==================================================================== @@ -110,14 +114,14 @@ Self and correction energy : -5.6993875232E+00 (Ha) Fermi level : -9.1900217802E+00 (Ha) RMS force : 1.7511078344E+00 (Ha/Bohr) Maximum force : 3.4382252779E+00 (Ha/Bohr) -Time for force calculation : 1.850 (sec) +Time for force calculation : 1.868 (sec) Pressure : 3.9743299158E+03 (GPa) Maximum stress : 4.3008856188E+03 (GPa) -Time for stress calculation : 0.019 (sec) +Time for stress calculation : 0.018 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 18.306 sec +Total walltime : 19.495 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/highT/highT_H/standard/highT_H.inpt b/tests/highT/highT_H/standard/highT_H.inpt index 75fc5b03..5544657d 100644 --- a/tests/highT/highT_H/standard/highT_H.inpt +++ b/tests/highT/highT_H/standard/highT_H.inpt @@ -8,6 +8,6 @@ EXCHANGE_CORRELATION: LDA_PZ TOL_SCF: 1E-6 CALC_STRESS: 1 -SQ_FLAG: 1 +SQ_AMBIENT_FLAG: 1 SQ_RCUT: 1.6 SQ_NPL_G: 40 diff --git a/tests/highT/highT_H/standard/highT_H.refout b/tests/highT/highT_H/standard/highT_H.refout index b43a8791..8dc66219 100644 --- a/tests/highT/highT_H/standard/highT_H.refout +++ b/tests/highT/highT_H/standard/highT_H.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version June 24, 2024) * +* SPARC (version August 11, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Aug 11 19:37:53 2024 * +* Start time: Sun Aug 11 16:26:44 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -18,7 +18,7 @@ SPIN_TYP: 0 ELEC_TEMP_TYPE: Fermi-Dirac SMEARING: 3.166811563 EXCHANGE_CORRELATION: LDA_PZ -SQ_FLAG: 1 +SQ_AMBIENT_FLAG: 1 SQ_RCUT: 1.6 SQ_NPL_G: 40 SQ_GAUSS_MEM: LOW @@ -66,7 +66,6 @@ Density: 4.4900374731E-02 (amu/Bohr^3), 5.0314789971E-01 (g/cc) *************************************************************************** NP_DOMAIN_SQ_PARAL: 3 4 4 NP_DOMAIN_PHI_PARAL: 3 3 3 -WARNING: Default parallelization not used. This could result in degradation of performance. *************************************************************************** Initialization *************************************************************************** @@ -88,16 +87,21 @@ Estimated memory per processor : 10.59 MB Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2387091473E+01 7.206E-01 1.827 -2 -1.2376467362E+01 5.448E-01 1.800 -3 -1.2360805272E+01 5.136E-02 1.800 -4 -1.2360716496E+01 8.004E-03 1.796 -5 -1.2360714868E+01 2.562E-03 1.796 -6 -1.2360714882E+01 1.308E-04 1.795 -7 -1.2360714881E+01 6.481E-05 1.794 -8 -1.2360714873E+01 8.681E-06 1.793 -9 -1.2360714876E+01 8.361E-07 1.792 +1 -1.2387091473E+01 7.206E-01 2.154 +2 -1.2376467362E+01 5.448E-01 1.864 +3 -1.2360805272E+01 5.136E-02 1.861 +4 -1.2360716496E+01 8.004E-03 1.858 +5 -1.2360714868E+01 2.562E-03 1.858 +6 -1.2360714882E+01 1.308E-04 1.858 +7 -1.2360714881E+01 6.481E-05 1.857 +8 -1.2360714873E+01 8.681E-06 1.856 +9 -1.2360714876E+01 8.361E-07 1.854 Total number of SCF: 9 +==================================================================== + sqDFT output quantities +==================================================================== +Max. eigenvalue : 2.7641350077E+02 (Ha) +Min. occupation : 1.3600299755E-39 ==================================================================== Energy and force calculation ==================================================================== @@ -110,14 +114,14 @@ Self and correction energy : -5.6993875232E+00 (Ha) Fermi level : -9.1900206718E+00 (Ha) RMS force : 1.7511076746E+00 (Ha/Bohr) Maximum force : 3.4382249367E+00 (Ha/Bohr) -Time for force calculation : 1.861 (sec) +Time for force calculation : 1.903 (sec) Pressure : 3.9743214209E+03 (GPa) Maximum stress : 4.3008769149E+03 (GPa) -Time for stress calculation : 0.023 (sec) +Time for stress calculation : 0.024 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 18.369 sec +Total walltime : 19.075 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/highT/highT_MgSiO3_valgrind/high_accuracy/highT_MgSiO3_valgrind.inpt b/tests/highT/highT_MgSiO3_valgrind/high_accuracy/highT_MgSiO3_valgrind.inpt index 2742868e..0f416274 100644 --- a/tests/highT/highT_MgSiO3_valgrind/high_accuracy/highT_MgSiO3_valgrind.inpt +++ b/tests/highT/highT_MgSiO3_valgrind/high_accuracy/highT_MgSiO3_valgrind.inpt @@ -7,6 +7,6 @@ ELEC_TEMP_TYPE: Fermi-Dirac EXCHANGE_CORRELATION: LDA_PZ TOL_SCF: 1E-3 CALC_STRESS: 1 -SQ_FLAG: 1 +SQ_AMBIENT_FLAG: 1 SQ_RCUT: 2 SQ_NPL_G: 40 \ No newline at end of file diff --git a/tests/highT/highT_MgSiO3_valgrind/high_accuracy/highT_MgSiO3_valgrind.refout b/tests/highT/highT_MgSiO3_valgrind/high_accuracy/highT_MgSiO3_valgrind.refout index c9c41b3a..e6500165 100644 --- a/tests/highT/highT_MgSiO3_valgrind/high_accuracy/highT_MgSiO3_valgrind.refout +++ b/tests/highT/highT_MgSiO3_valgrind/high_accuracy/highT_MgSiO3_valgrind.refout @@ -18,7 +18,7 @@ SPIN_TYP: 0 ELEC_TEMP_TYPE: Fermi-Dirac SMEARING: 0.3166811563 EXCHANGE_CORRELATION: LDA_PZ -SQ_FLAG: 1 +SQ_AMBIENT_FLAG: 1 SQ_RCUT: 2 SQ_NPL_G: 40 SQ_GAUSS_MEM: LOW diff --git a/tests/highT/highT_MgSiO3_valgrind/standard/highT_MgSiO3_valgrind.inpt b/tests/highT/highT_MgSiO3_valgrind/standard/highT_MgSiO3_valgrind.inpt index 7cad98f6..f13efb47 100644 --- a/tests/highT/highT_MgSiO3_valgrind/standard/highT_MgSiO3_valgrind.inpt +++ b/tests/highT/highT_MgSiO3_valgrind/standard/highT_MgSiO3_valgrind.inpt @@ -7,6 +7,6 @@ ELEC_TEMP_TYPE: Fermi-Dirac EXCHANGE_CORRELATION: LDA_PZ TOL_SCF: 1E-3 CALC_STRESS: 1 -SQ_FLAG: 1 +SQ_AMBIENT_FLAG: 1 SQ_RCUT: 2 SQ_NPL_G: 40 \ No newline at end of file diff --git a/tests/highT/highT_MgSiO3_valgrind/standard/highT_MgSiO3_valgrind.refout b/tests/highT/highT_MgSiO3_valgrind/standard/highT_MgSiO3_valgrind.refout index ab002bbc..08b3adfe 100644 --- a/tests/highT/highT_MgSiO3_valgrind/standard/highT_MgSiO3_valgrind.refout +++ b/tests/highT/highT_MgSiO3_valgrind/standard/highT_MgSiO3_valgrind.refout @@ -18,7 +18,7 @@ SPIN_TYP: 0 ELEC_TEMP_TYPE: Fermi-Dirac SMEARING: 0.3166811563 EXCHANGE_CORRELATION: LDA_PZ -SQ_FLAG: 1 +SQ_AMBIENT_FLAG: 1 SQ_RCUT: 2 SQ_NPL_G: 40 SQ_GAUSS_MEM: LOW diff --git a/tests/highT/highT_O8/high_accuracy/highT_O8.inpt b/tests/highT/highT_O8/high_accuracy/highT_O8.inpt index b1ec309c..bac258bd 100644 --- a/tests/highT/highT_O8/high_accuracy/highT_O8.inpt +++ b/tests/highT/highT_O8/high_accuracy/highT_O8.inpt @@ -7,6 +7,6 @@ ELEC_TEMP_TYPE: Fermi-Dirac EXCHANGE_CORRELATION: LDA_PZ TOL_SCF: 1E-6 CALC_STRESS: 1 -SQ_FLAG: 1 +SQ_AMBIENT_FLAG: 1 SQ_RCUT: 3 SQ_NPL_G: 100 \ No newline at end of file diff --git a/tests/highT/highT_O8/high_accuracy/highT_O8.refout b/tests/highT/highT_O8/high_accuracy/highT_O8.refout index 82c019dc..4d888ca7 100644 --- a/tests/highT/highT_O8/high_accuracy/highT_O8.refout +++ b/tests/highT/highT_O8/high_accuracy/highT_O8.refout @@ -2,7 +2,7 @@ * SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Mon Jun 24 20:20:35 2024 * +* Start time: Mon Jun 24 15:25:28 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -18,7 +18,7 @@ SPIN_TYP: 0 ELEC_TEMP_TYPE: Fermi-Dirac SMEARING: 1.583405782 EXCHANGE_CORRELATION: LDA_PZ -SQ_FLAG: 1 +SQ_AMBIENT_FLAG: 1 SQ_RCUT: 3 SQ_NPL_G: 100 SQ_GAUSS_MEM: LOW @@ -85,23 +85,27 @@ Pseudocharge radii of atom type 1 : 7.23 7.19 7.18 (x, y, z dir) Number of atoms of type 1 : 8 Estimated total memory usage : 8.12 GB Estimated memory per processor : 86.63 MB -WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.6431028232E+01 8.139E-01 40.807 -2 -3.6069694561E+01 5.383E-01 41.990 -3 -3.5706632890E+01 7.763E-02 40.509 -4 -3.5703973399E+01 4.122E-02 40.574 -5 -3.5702367373E+01 1.016E-02 40.537 -6 -3.5702266283E+01 8.080E-04 40.534 -7 -3.5702267074E+01 6.972E-04 40.566 -8 -3.5702266064E+01 1.169E-04 40.528 -9 -3.5702266049E+01 1.575E-05 41.649 -10 -3.5702266057E+01 2.631E-06 40.590 -11 -3.5702266059E+01 5.518E-07 40.534 +1 -3.6431028232E+01 8.139E-01 40.658 +2 -3.6069694561E+01 5.383E-01 42.447 +3 -3.5706632890E+01 7.763E-02 40.171 +4 -3.5703973399E+01 4.122E-02 40.264 +5 -3.5702367373E+01 1.016E-02 40.229 +6 -3.5702266283E+01 8.080E-04 40.177 +7 -3.5702267074E+01 6.972E-04 40.213 +8 -3.5702266064E+01 1.169E-04 40.167 +9 -3.5702266049E+01 1.575E-05 41.784 +10 -3.5702266057E+01 2.631E-06 40.185 +11 -3.5702266059E+01 5.518E-07 40.208 Total number of SCF: 11 +==================================================================== + sqDFT output quantities +==================================================================== +Max. eigenvalue : 2.6863126329E+02 (Ha) +Min. occupation : 1.0883163963E-74 ==================================================================== Energy and force calculation ==================================================================== @@ -114,14 +118,14 @@ Self and correction energy : -1.9211806104E+02 (Ha) Fermi level : -2.1308279459E+00 (Ha) RMS force : 2.7048587734E-01 (Ha/Bohr) Maximum force : 4.1425369764E-01 (Ha/Bohr) -Time for force calculation : 42.257 (sec) +Time for force calculation : 42.763 (sec) Pressure : 2.8905306084E+03 (GPa) Maximum stress : 2.9452136791E+03 (GPa) Time for stress calculation : 0.063 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 491.859 sec +Total walltime : 489.961 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/highT/highT_O8/standard/highT_O8.inpt b/tests/highT/highT_O8/standard/highT_O8.inpt index d155917a..c5c915df 100644 --- a/tests/highT/highT_O8/standard/highT_O8.inpt +++ b/tests/highT/highT_O8/standard/highT_O8.inpt @@ -7,6 +7,6 @@ ELEC_TEMP_TYPE: Fermi-Dirac EXCHANGE_CORRELATION: LDA_PZ TOL_SCF: 1E-6 CALC_STRESS: 1 -SQ_FLAG: 1 +SQ_AMBIENT_FLAG: 1 SQ_RCUT: 1.8 SQ_NPL_G: 60 \ No newline at end of file diff --git a/tests/highT/highT_O8/standard/highT_O8.refout b/tests/highT/highT_O8/standard/highT_O8.refout index 755f6643..21b430f5 100644 --- a/tests/highT/highT_O8/standard/highT_O8.refout +++ b/tests/highT/highT_O8/standard/highT_O8.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version June 24, 2024) * +* SPARC (version August 11, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Aug 11 19:38:15 2024 * +* Start time: Sun Aug 11 16:27:06 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -18,7 +18,7 @@ SPIN_TYP: 0 ELEC_TEMP_TYPE: Fermi-Dirac SMEARING: 1.583405782 EXCHANGE_CORRELATION: LDA_PZ -SQ_FLAG: 1 +SQ_AMBIENT_FLAG: 1 SQ_RCUT: 1.8 SQ_NPL_G: 60 SQ_GAUSS_MEM: LOW @@ -66,7 +66,6 @@ Density: 2.7105411914E-01 (amu/Bohr^3), 3.0373980522E+00 (g/cc) *************************************************************************** NP_DOMAIN_SQ_PARAL: 4 4 3 NP_DOMAIN_PHI_PARAL: 4 4 3 -WARNING: Default parallelization not used. This could result in degradation of performance. *************************************************************************** Initialization *************************************************************************** @@ -90,18 +89,23 @@ Estimated memory per processor : 11.16 MB Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.6431328952E+01 8.137E-01 5.195 -2 -3.6070079276E+01 5.382E-01 5.219 -3 -3.5707125867E+01 7.764E-02 5.204 -4 -3.5704456579E+01 4.121E-02 5.206 -5 -3.5702856186E+01 1.016E-02 5.201 -6 -3.5702756533E+01 7.982E-04 5.159 -7 -3.5702757270E+01 6.947E-04 5.159 -8 -3.5702756362E+01 1.158E-04 5.171 -9 -3.5702756367E+01 1.605E-05 5.191 -10 -3.5702756352E+01 2.641E-06 5.154 -11 -3.5702756362E+01 5.468E-07 5.156 +1 -3.6431328952E+01 8.137E-01 5.212 +2 -3.6070079276E+01 5.382E-01 5.185 +3 -3.5707125867E+01 7.764E-02 5.183 +4 -3.5704456579E+01 4.121E-02 5.183 +5 -3.5702856186E+01 1.016E-02 5.200 +6 -3.5702756533E+01 7.982E-04 5.193 +7 -3.5702757270E+01 6.947E-04 5.182 +8 -3.5702756362E+01 1.158E-04 5.181 +9 -3.5702756367E+01 1.605E-05 5.178 +10 -3.5702756352E+01 2.641E-06 5.192 +11 -3.5702756362E+01 5.468E-07 5.176 Total number of SCF: 11 +==================================================================== + sqDFT output quantities +==================================================================== +Max. eigenvalue : 1.7249196880E+02 (Ha) +Min. occupation : 2.5452079425E-48 ==================================================================== Energy and force calculation ==================================================================== @@ -114,14 +118,14 @@ Self and correction energy : -1.9211374193E+02 (Ha) Fermi level : -2.1308015706E+00 (Ha) RMS force : 2.7051090444E-01 (Ha/Bohr) Maximum force : 4.1428497544E-01 (Ha/Bohr) -Time for force calculation : 5.323 (sec) +Time for force calculation : 5.387 (sec) Pressure : 2.8921952173E+03 (GPa) Maximum stress : 2.9469321075E+03 (GPa) -Time for stress calculation : 0.083 (sec) +Time for stress calculation : 0.086 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 62.580 sec +Total walltime : 62.716 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/highT/highT_Si8/high_accuracy/highT_Si8.inpt b/tests/highT/highT_Si8/high_accuracy/highT_Si8.inpt index 9d10557f..d261d5a2 100644 --- a/tests/highT/highT_Si8/high_accuracy/highT_Si8.inpt +++ b/tests/highT/highT_Si8/high_accuracy/highT_Si8.inpt @@ -7,6 +7,6 @@ ELEC_TEMP_TYPE: Fermi-Dirac EXCHANGE_CORRELATION: LDA_PZ TOL_SCF: 1E-6 CALC_STRESS: 1 -SQ_FLAG: 1 +SQ_AMBIENT_FLAG: 1 SQ_RCUT: 5 SQ_NPL_G: 80 diff --git a/tests/highT/highT_Si8/high_accuracy/highT_Si8.refout b/tests/highT/highT_Si8/high_accuracy/highT_Si8.refout index df0f07a6..2a7c482a 100644 --- a/tests/highT/highT_Si8/high_accuracy/highT_Si8.refout +++ b/tests/highT/highT_Si8/high_accuracy/highT_Si8.refout @@ -2,7 +2,7 @@ * SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Mon Jun 24 20:28:49 2024 * +* Start time: Mon Jun 24 15:33:39 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -18,7 +18,7 @@ SPIN_TYP: 0 ELEC_TEMP_TYPE: Fermi-Dirac SMEARING: 0.6333623127 EXCHANGE_CORRELATION: LDA_PZ -SQ_FLAG: 1 +SQ_AMBIENT_FLAG: 1 SQ_RCUT: 5 SQ_NPL_G: 80 SQ_GAUSS_MEM: LOW @@ -85,21 +85,25 @@ Pseudocharge radii of atom type 1 : 7.89 8.03 7.89 (x, y, z dir) Number of atoms of type 1 : 8 Estimated total memory usage : 3.65 GB Estimated memory per processor : 38.97 MB -WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -9.3123458066E+00 1.592E-01 20.031 -2 -9.3101186354E+00 1.229E-01 19.501 -3 -9.3063848359E+00 1.093E-02 10.095 -4 -9.3063819444E+00 2.686E-03 10.098 -5 -9.3063800774E+00 6.373E-04 10.124 -6 -9.3063800136E+00 9.255E-05 10.095 -7 -9.3063800099E+00 1.681E-05 10.097 -8 -9.3063800085E+00 9.013E-06 10.116 -9 -9.3063800122E+00 5.105E-07 10.102 +1 -9.3123458066E+00 1.592E-01 19.733 +2 -9.3101186354E+00 1.229E-01 19.607 +3 -9.3063848359E+00 1.093E-02 19.207 +4 -9.3063819444E+00 2.686E-03 10.062 +5 -9.3063800774E+00 6.373E-04 10.077 +6 -9.3063800136E+00 9.255E-05 10.111 +7 -9.3063800099E+00 1.681E-05 10.093 +8 -9.3063800085E+00 9.013E-06 10.007 +9 -9.3063800122E+00 5.105E-07 10.014 Total number of SCF: 9 +==================================================================== + sqDFT output quantities +==================================================================== +Max. eigenvalue : 8.8522166521E+01 (Ha) +Min. occupation : 1.5239659780E-61 ==================================================================== Energy and force calculation ==================================================================== @@ -112,14 +116,14 @@ Self and correction energy : -5.7507649567E+01 (Ha) Fermi level : -6.1060881993E-01 (Ha) RMS force : 1.1036058287E-01 (Ha/Bohr) Maximum force : 2.5945540429E-01 (Ha/Bohr) -Time for force calculation : 10.680 (sec) +Time for force calculation : 10.625 (sec) Pressure : 4.5395908236E+02 (GPa) Maximum stress : 4.6261734953E+02 (GPa) -Time for stress calculation : 0.032 (sec) +Time for stress calculation : 0.033 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 121.376 sec +Total walltime : 129.889 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/highT/highT_Si8/standard/highT_Si8.inpt b/tests/highT/highT_Si8/standard/highT_Si8.inpt index 4cb1ab53..45ca687a 100644 --- a/tests/highT/highT_Si8/standard/highT_Si8.inpt +++ b/tests/highT/highT_Si8/standard/highT_Si8.inpt @@ -7,6 +7,6 @@ ELEC_TEMP_TYPE: Fermi-Dirac EXCHANGE_CORRELATION: LDA_PZ TOL_SCF: 1E-6 CALC_STRESS: 1 -SQ_FLAG: 1 +SQ_AMBIENT_FLAG: 1 SQ_RCUT: 3 SQ_NPL_G: 40 diff --git a/tests/highT/highT_Si8/standard/highT_Si8.refout b/tests/highT/highT_Si8/standard/highT_Si8.refout index 67027d1c..4a5fec7c 100644 --- a/tests/highT/highT_Si8/standard/highT_Si8.refout +++ b/tests/highT/highT_Si8/standard/highT_Si8.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version June 24, 2024) * +* SPARC (version August 11, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Aug 11 19:39:21 2024 * +* Start time: Sun Aug 11 16:28:12 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -18,7 +18,7 @@ SPIN_TYP: 0 ELEC_TEMP_TYPE: Fermi-Dirac SMEARING: 0.6333623127 EXCHANGE_CORRELATION: LDA_PZ -SQ_FLAG: 1 +SQ_AMBIENT_FLAG: 1 SQ_RCUT: 3 SQ_NPL_G: 40 SQ_GAUSS_MEM: LOW @@ -66,7 +66,6 @@ Density: 2.4139588302E-01 (amu/Bohr^3), 2.7050516230E+00 (g/cc) *************************************************************************** NP_DOMAIN_SQ_PARAL: 4 4 3 NP_DOMAIN_PHI_PARAL: 4 4 3 -WARNING: Default parallelization not used. This could result in degradation of performance. *************************************************************************** Initialization *************************************************************************** @@ -90,16 +89,21 @@ Estimated memory per processor : 10.47 MB Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -9.3115768440E+00 1.593E-01 3.259 -2 -9.3093480564E+00 1.230E-01 3.747 -3 -9.3056105515E+00 1.095E-02 3.289 -4 -9.3056075838E+00 2.686E-03 3.289 -5 -9.3056056770E+00 6.378E-04 3.289 -6 -9.3056056212E+00 9.261E-05 3.289 -7 -9.3056056181E+00 1.679E-05 3.286 -8 -9.3056056163E+00 8.996E-06 3.286 -9 -9.3056056201E+00 5.086E-07 3.286 +1 -9.3115768440E+00 1.593E-01 3.250 +2 -9.3093480564E+00 1.230E-01 3.245 +3 -9.3056105515E+00 1.095E-02 3.248 +4 -9.3056075838E+00 2.686E-03 3.247 +5 -9.3056056770E+00 6.378E-04 3.246 +6 -9.3056056212E+00 9.261E-05 3.246 +7 -9.3056056181E+00 1.679E-05 3.245 +8 -9.3056056163E+00 8.996E-06 3.244 +9 -9.3056056201E+00 5.086E-07 3.249 Total number of SCF: 9 +==================================================================== + sqDFT output quantities +==================================================================== +Max. eigenvalue : 8.7960893944E+01 (Ha) +Min. occupation : 3.6979053758E-61 ==================================================================== Energy and force calculation ==================================================================== @@ -112,14 +116,14 @@ Self and correction energy : -5.7507649567E+01 (Ha) Fermi level : -6.1043711328E-01 (Ha) RMS force : 1.1040415085E-01 (Ha/Bohr) Maximum force : 2.5948634218E-01 (Ha/Bohr) -Time for force calculation : 3.398 (sec) +Time for force calculation : 3.383 (sec) Pressure : 4.5423586968E+02 (GPa) Maximum stress : 4.6291180587E+02 (GPa) -Time for stress calculation : 0.050 (sec) +Time for stress calculation : 0.052 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 33.621 sec +Total walltime : 32.846 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/mlff/C_sqmlff/high_accuracy/C_sqmlff.inpt b/tests/mlff/C_sqmlff/high_accuracy/C_sqmlff.inpt index 44114039..46f7757d 100644 --- a/tests/mlff/C_sqmlff/high_accuracy/C_sqmlff.inpt +++ b/tests/mlff/C_sqmlff/high_accuracy/C_sqmlff.inpt @@ -21,7 +21,7 @@ TOL_SCF: 5.00E-04 #SQ_EIGSHIFT: 5 -SQ_FLAG: 1 # 1= SQ, 0= no SQ (default) +SQ_AMBIENT_FLAG: 1 # 1= SQ, 0= no SQ (default) #SQ_NPL_C: 120 # Quadrature order Clenshaw-Curtis (Usually SQ_NPL_C = 2*SQ_NPL_G) SQ_NPL_G: 60 # Gauss quadrature order SQ_RCUT: 1.26 # truncation radius ; also called localization radius @@ -56,7 +56,7 @@ MLFF_FLAG: 1 MLFF_ANGULAR_BASIS: 6 # Lmax (maximum order of spherical harmonics in SOAP) MLFF_RADIAL_BASIS: 8 # N_R (Number of raddial basis functions in SOAP) MLFF_RCUT_SOAP: 10 # (Cutoff radius for the SOAP descriptor) - +MLFF_hnl_FILE: ../hnl_N_8.txt # (name of hnl file which has h_nl and d h_nl/ dr) - (Lmax, N_R and RCUT_SOAP has to be consistent with this file) MLFF_MODEL_FOLDER: ./ MLFF_INITIAL_STEPS_TRAIN: 8 # Initial number of MD steps where DFT calculation is imposed MLFF_MAX_STR_STORE: 500 # This is the maximum number of structure for which memory is allocated to store MLFF data diff --git a/tests/mlff/C_sqmlff/high_accuracy/C_sqmlff.refaimd b/tests/mlff/C_sqmlff/high_accuracy/C_sqmlff.refaimd index 428b64b7..96941149 100644 --- a/tests/mlff/C_sqmlff/high_accuracy/C_sqmlff.refaimd +++ b/tests/mlff/C_sqmlff/high_accuracy/C_sqmlff.refaimd @@ -26,7 +26,7 @@ :MDSTEP: 1 -:MDTM: 32.48 +:MDTM: 30.91 :TWIST: 0 :TEL: 1000000 :TIO: 1000000 @@ -101,7 +101,7 @@ :MIND: C - C: 1.9580275783E+00 :MDSTEP: 2 -:MDTM: 36.08 +:MDTM: 36.32 :TWIST: 0 :TEL: 1000000 :TIO: 1000000 @@ -176,7 +176,7 @@ C - C: 1.9580275783E+00 :MIND: C - C: 1.9616935576E+00 :MDSTEP: 3 -:MDTM: 35.98 +:MDTM: 36.62 :TWIST: 0 :TEL: 1000000 :TIO: 1000000 @@ -251,7 +251,7 @@ C - C: 1.9616935576E+00 :MIND: C - C: 1.9547571948E+00 :MDSTEP: 4 -:MDTM: 30.09 +:MDTM: 32.36 :TWIST: 0 :TEL: 1000000 :TIO: 1000000 @@ -326,7 +326,7 @@ C - C: 1.9547571948E+00 :MIND: C - C: 1.9405540231E+00 :MDSTEP: 5 -:MDTM: 30.09 +:MDTM: 30.43 :TWIST: 0 :TEL: 1000000 :TIO: 1000000 @@ -401,7 +401,7 @@ C - C: 1.9405540231E+00 :MIND: C - C: 1.9173431516E+00 :MDSTEP: 6 -:MDTM: 30.11 +:MDTM: 30.53 :TWIST: 0 :TEL: 1000000 :TIO: 1000000 @@ -476,7 +476,7 @@ C - C: 1.9173431516E+00 :MIND: C - C: 1.8941392564E+00 :MDSTEP: 7 -:MDTM: 25.01 +:MDTM: 30.54 :TWIST: 0 :TEL: 1000000 :TIO: 1000000 @@ -551,7 +551,7 @@ C - C: 1.8941392564E+00 :MIND: C - C: 1.8748808688E+00 :MDSTEP: 8 -:MDTM: 30.07 +:MDTM: 24.78 :TWIST: 0 :TEL: 1000000 :TIO: 1000000 @@ -626,7 +626,7 @@ C - C: 1.8748808688E+00 :MIND: C - C: 1.8597275312E+00 :MDSTEP: 9 -:MDTM: 24.63 +:MDTM: 30.41 :TWIST: 0 :TEL: 1000000 :TIO: 1000000 @@ -701,16 +701,16 @@ C - C: 1.8597275312E+00 :MIND: C - C: 1.8488199015E+00 :MDSTEP: 10 -:MDTM: 0.02 +:MDTM: 0.01 :TWIST: 0 :TEL: 1000000 :TIO: 1000000 -:TEN: -5.6023825772E+01 +:TEN: -5.6093695896E+01 :KEN: 4.4533287611E+00 :KENIG: 4.7502173452E+00 -:FEN: -6.0477154533E+01 -:UEN: -6.0477154533E+01 -:TSEN: 0.0000000000E+00 +:FEN: -6.0547024657E+01 +:UEN: -1.9088322977E+01 +:TSEN: -4.1458701680E+01 :R: 5.0505539115E+00 5.9820439364E-02 4.2549531776E-01 1.5737644435E+00 1.7077176646E+00 1.3375345396E+00 @@ -729,799 +729,799 @@ C - C: 1.8488199015E+00 2.9340132166E+00 2.5559604972E+00 2.6511479351E+00 3.9233233592E+00 3.8165984704E+00 3.6234582436E+00 :V: - -1.1072435278E-02 -2.1360458091E-03 1.1845014913E-02 - 2.7683107116E-03 2.0395463729E-02 -4.4051468367E-03 - -2.1355295434E-03 -1.4126515501E-02 8.5513380984E-03 - -5.8382131879E-03 -1.3517168797E-02 9.1501244240E-03 - -1.8556657181E-03 -1.3233817226E-02 9.4495110018E-03 - -1.0480985657E-02 3.9187879712E-04 1.2876611549E-02 - 3.9492814811E-04 -1.2966494825E-02 1.1256533185E-02 - 1.4382753069E-02 5.0481541821E-04 -1.5011276166E-02 - 2.6072239422E-02 -4.0402036554E-03 -3.4484623313E-03 - 1.4448868967E-03 1.0374129095E-02 -1.6908703253E-02 - -3.6544502127E-03 2.7920313888E-02 9.1439343865E-04 - 1.6751757880E-03 1.2714646020E-02 1.6440298406E-02 - -5.9662876698E-03 2.5654041568E-03 -1.6802789850E-02 - -2.3556587095E-02 1.0761461950E-03 3.8925383230E-04 - 1.3543356914E-02 -1.3081246673E-02 -6.6426435220E-03 - 4.2785034126E-03 -2.8413048121E-03 -1.7654056888E-02 + -1.1138455847E-02 -2.0470845366E-03 1.1806084000E-02 + 2.7901778702E-03 2.0429411927E-02 -4.4114788803E-03 + -2.0851796267E-03 -1.4158295569E-02 8.5418481508E-03 + -5.8494653405E-03 -1.3482605324E-02 9.1397617067E-03 + -1.8528712327E-03 -1.3286873586E-02 9.4126528428E-03 + -1.0466870839E-02 3.3887928722E-04 1.2943636778E-02 + 3.8573832771E-04 -1.2896726328E-02 1.1253889497E-02 + 1.4361194748E-02 5.1394732373E-04 -1.5064881778E-02 + 2.6112367961E-02 -3.9892407922E-03 -3.4480279104E-03 + 1.4247740330E-03 1.0331520447E-02 -1.6944285394E-02 + -3.6803408882E-03 2.7915348765E-02 9.3471026557E-04 + 1.6692580366E-03 1.2694703080E-02 1.6473319987E-02 + -5.9415580116E-03 2.5215637469E-03 -1.6778020973E-02 + -2.3514939142E-02 1.0620535714E-03 4.1037864146E-04 + 1.3511210246E-02 -1.3061868708E-02 -6.6207374472E-03 + 4.2749597037E-03 -2.8847333048E-03 -1.7648849488E-02 :F: - 8.6703413938E+00 -9.9709950900E+00 4.0819849250E+00 - -3.8552996389E+00 -7.3930014556E+00 -7.4527543967E-01 - 7.1012250356E-01 6.2304821035E-01 -1.9608881620E+00 - 1.8264552777E-01 -8.1376473176E+00 5.9342370847E-01 - 4.6630981033E+00 7.3831319455E+00 3.8481210574E+00 - -7.2204658935E-01 9.3887292625E+00 -9.4880610361E+00 - 2.0906638582E+00 -1.3135598667E+00 -1.8851497801E+00 - -1.7448514513E+00 6.2568712143E+00 6.9267591039E+00 - -7.8488823634E+00 -9.2600795950E+00 3.1836102514E+00 - 2.7945071621E+00 -2.5703256750E+00 4.6242826879E+00 - -1.3137369144E+00 -7.8142389756E+00 -3.6755379997E+00 - 2.3855115807E+00 -2.5753152880E+00 -3.6644032653E+00 - -5.5465810480E+00 8.3009332707E+00 2.8674416852E+00 - -1.2987924543E+00 7.4796040582E+00 -4.2271353435E+00 - -9.8707686223E-02 1.2735058573E+00 -2.5333030347E+00 - 9.3200801648E-01 8.3293394447E+00 2.0541306416E+00 + 6.9595611647E+00 -8.1454714820E+00 3.5894222792E+00 + -3.3132268185E+00 -6.0988214239E+00 -1.0021048680E+00 + 1.7130653418E+00 -4.4490458768E-01 -1.9200516118E+00 + -2.1892389082E-01 -7.7815194652E+00 6.3091657118E-01 + 4.6669202161E+00 5.8863602314E+00 3.3322748944E+00 + -7.1755490088E-01 8.2741330208E+00 -7.7048921459E+00 + 1.9062633870E+00 -2.0306239584E-01 -1.6238735887E+00 + -1.7954094793E+00 6.4596965904E+00 5.3688205191E+00 + -6.2645909471E+00 -8.2909489125E+00 3.0938904457E+00 + 2.4084116032E+00 -3.1773686735E+00 3.3952861765E+00 + -1.9621800598E+00 -7.1304486875E+00 -3.2183457289E+00 + 2.3059383054E+00 -2.6380061885E+00 -2.5032696955E+00 + -5.1880027662E+00 7.4414837694E+00 2.9171474843E+00 + -1.0793268774E+00 7.2071617673E+00 -3.7672441700E+00 + -3.9753715279E-01 1.3148516721E+00 -2.2553542940E+00 + 9.7659287465E-01 7.3268647653E+00 1.6673777324E+00 :STRIO: - -9.4733295536E+03 9.0581947442E+02 3.5584274942E+03 - 9.0581947442E+02 -1.1479034805E+04 2.2288575524E+03 - 3.5584274942E+03 2.2288575524E+03 -1.0198040923E+04 + -9.4715377074E+03 9.0018798796E+02 3.5654018986E+03 + 9.0018798796E+02 -1.1469301568E+04 2.2138362777E+03 + 3.5654018986E+03 2.2138362777E+03 -1.0209566005E+04 :STRESS: - -4.1677741950E+04 -9.1017199440E+02 2.5499113905E+02 - -9.1017199440E+02 -3.9827470428E+04 -9.8884124096E+02 - 2.5499113905E+02 -9.8884124096E+02 -3.9805327342E+04 + -4.1659908634E+04 -5.7960113588E+02 2.3355481004E+02 + -5.7960113588E+02 -3.9804789821E+04 -7.4690346281E+02 + 2.3355481004E+02 -7.4690346281E+02 -4.0415780503E+04 :PRESIO: 1.0383468427E+04 -:PRES: 4.0436846573E+04 +:PRES: 5.2283025705E+04 :PRESIG: 1.1075699656E+04 :MIND: C - C: 1.8422729040E+00 :MDSTEP: 11 -:MDTM: 0.02 +:MDTM: 42.71 :TWIST: 0 :TEL: 1000000 :TIO: 1000000 -:TEN: -5.5895762375E+01 +:TEN: -5.6289090708E+01 :KEN: 4.4533287611E+00 :KENIG: 4.7502173452E+00 -:FEN: -6.0349091136E+01 -:UEN: -6.0349091136E+01 -:TSEN: 0.0000000000E+00 +:FEN: -6.0742419469E+01 +:UEN: -1.9329658712E+01 +:TSEN: -4.1412760757E+01 :R: - 5.0283522306E+00 5.4397206773E-02 4.5055411013E-01 - 1.5791500178E+00 1.7494532014E+00 1.3282908807E+00 - 3.0275965288E-02 5.0386359226E+00 2.9992431237E+00 - 1.3589085547E+00 1.0945042148E+00 4.0448544503E+00 - 1.4977719280E-01 2.4152259588E+00 3.0383213641E-01 - 1.1640255616E+00 3.8816365270E+00 1.5803422412E+00 - 1.4889339339E-01 2.4540732705E+00 3.0466698904E+00 - 1.5930547191E+00 3.9122537715E+00 3.5273081293E+00 - 3.1185741614E+00 9.5826111572E-02 1.2759421115E-01 - 4.0063113841E+00 1.6735848644E+00 1.1390615489E+00 - 2.6863862392E+00 7.7498310221E-01 2.8112542198E+00 - 4.1170240728E+00 1.6628290042E+00 4.2006673547E+00 - 2.4785547706E+00 2.6242027078E+00 4.8815121915E+00 - 3.5096289440E+00 3.9168996845E+00 1.3584388450E+00 - 2.9621982480E+00 2.5288525314E+00 2.6370711438E+00 - 3.9323216560E+00 3.8114990481E+00 3.5869069965E+00 + 5.0280757343E+00 5.4766970031E-02 4.5039399024E-01 + 1.5792415854E+00 1.7495979831E+00 1.3282640522E+00 + 3.0484300668E-02 5.0385019365E+00 2.9992053261E+00 + 1.3588609927E+00 1.0946464842E+00 4.0448128033E+00 + 1.4978790880E-01 2.4150030454E+00 3.0368027530E-01 + 1.1640825785E+00 3.8814156685E+00 1.5806232802E+00 + 1.4885508917E-01 2.4543607229E+00 3.0466608790E+00 + 1.5929677459E+00 3.9122909204E+00 3.5270827259E+00 + 3.1187454874E+00 9.6037955120E-02 1.2759508661E-01 + 4.0062278642E+00 1.6734101114E+00 1.1389108721E+00 + 2.6862785068E+00 7.7496774754E-01 2.8113390552E+00 + 4.1169994920E+00 1.6627485793E+00 4.2008072233E+00 + 2.4786570910E+00 2.6240202903E+00 4.8816119662E+00 + 3.5097981969E+00 3.9168404778E+00 1.3585270200E+00 + 2.9620670406E+00 2.5289307223E+00 2.6371612751E+00 + 3.9323074970E+00 3.8113175128E+00 3.5869256428E+00 :V: - -1.0369115975E-02 -3.1549782747E-03 1.2408612989E-02 - 2.4331668659E-03 1.9963088836E-02 -4.5435274175E-03 - -2.1013169831E-03 -1.4251390704E-02 8.4899840556E-03 - -5.8823441386E-03 -1.4516506303E-02 9.3440747634E-03 - -1.4040053830E-03 -1.2698732951E-02 9.9550348288E-03 - -1.0697213098E-02 1.3253075480E-03 1.2121127307E-02 - 6.0553036203E-04 -1.3300545532E-02 1.1234638004E-02 - 1.4414067121E-02 1.1350339218E-03 -1.4532793860E-02 - 2.5663112286E-02 -5.0067057581E-03 -3.1939988234E-03 - 1.7236502787E-03 1.0283534199E-02 -1.6676478839E-02 - -3.8389256943E-03 2.7537903150E-02 5.6370122756E-04 - 1.9247002579E-03 1.2670710985E-02 1.6305817276E-02 - -6.6157464933E-03 3.4139895189E-03 -1.6764454366E-02 - -2.4036080909E-02 1.8459777675E-03 -2.0769536328E-05 - 1.3740843610E-02 -1.3193191974E-02 -6.9821860681E-03 - 4.4396778927E-03 -2.0534944297E-03 -1.7708781542E-02 + -1.0818464000E-02 -2.5011160648E-03 1.2074126282E-02 + 2.6418518624E-03 2.0241024112E-02 -4.4817657938E-03 + -2.0309817038E-03 -1.4247685256E-02 8.4826268444E-03 + -5.9234209588E-03 -1.4000470426E-02 9.2892059477E-03 + -1.5922973308E-03 -1.3015936737E-02 9.6298171255E-03 + -1.0577184558E-02 7.8100969613E-04 1.2631032214E-02 + 5.2194552912E-04 -1.3019085626E-02 1.1212146813E-02 + 1.4406470629E-02 8.5582690047E-04 -1.4876505941E-02 + 2.5941874899E-02 -4.4345487522E-03 -3.3580988699E-03 + 1.5242315427E-03 1.0238085616E-02 -1.6849716427E-02 + -3.7834568171E-03 2.7699642794E-02 7.5391036965E-04 + 1.7730698159E-03 1.2619166072E-02 1.6471518445E-02 + -6.2559077608E-03 2.9459384567E-03 -1.6760831411E-02 + -2.3754314578E-02 1.4254675857E-03 2.4174735853E-04 + 1.3579548329E-02 -1.3083869477E-02 -6.7967342179E-03 + 4.3470350997E-03 -2.5034488936E-03 -1.7662478740E-02 :F: - 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-9.3501485893E+03 3.8031558508E+03 1.0383813015E+03 - 3.8031558508E+03 -1.2889558098E+04 4.5043647744E+03 - 1.0383813015E+03 4.5043647744E+03 -8.9106985935E+03 + -9.8046607199E+03 2.8404388788E+03 2.0805413452E+03 + 2.8404388788E+03 -1.1919352859E+04 3.4778512470E+03 + 2.0805413452E+03 3.4778512470E+03 -9.4263917021E+03 :STRESS: - -4.4240340013E+04 -1.4771439070E+03 -1.3065593410E+02 - -1.4771439070E+03 -4.1199209966E+04 7.9131996041E+02 - -1.3065593410E+02 7.9131996041E+02 -4.2518145184E+04 + -4.4297765254E+04 -1.5004681220E+03 -1.7608585638E+02 + -1.5004681220E+03 -4.1295421824E+04 6.9951626353E+02 + -1.7608585638E+02 6.9951626353E+02 -4.2550512061E+04 :PRESIO: 1.0383468427E+04 -:PRES: 4.2652565054E+04 +:PRES: 4.2714566380E+04 :PRESIG: 1.1075699656E+04 :MIND: -C - C: 1.2426243270E+00 +C - C: 1.2296933471E+00 diff --git a/tests/mlff/C_sqmlff/high_accuracy/C_sqmlff.refout b/tests/mlff/C_sqmlff/high_accuracy/C_sqmlff.refout index 81ba6497..0f952e51 100644 --- a/tests/mlff/C_sqmlff/high_accuracy/C_sqmlff.refout +++ b/tests/mlff/C_sqmlff/high_accuracy/C_sqmlff.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version August 11, 2024) * +* SPARC (version April 8, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Aug 11 20:27:45 2024 * +* Start time: Tue Apr 9 12:19:13 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -18,7 +18,7 @@ SPIN_TYP: 0 ELEC_TEMP_TYPE: Fermi-Dirac ELEC_TEMP: 1000000 EXCHANGE_CORRELATION: LDA_PZ -SQ_FLAG: 1 +SQ_AMBIENT_FLAG: 1 SQ_RCUT: 1.26 SQ_NPL_G: 60 SQ_GAUSS_MEM: LOW @@ -54,36 +54,38 @@ REFERENCE_CUTOFF: 0.28 RHO_TRIGGER: 4 NUM_CHEFSI: 1 FIX_RAND: 0 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_MDOUT: 1 +PRINT_VELS: 1 +PRINT_RESTART: 1 +PRINT_RESTART_FQ: 20 +PRINT_ENERGY_DENSITY: 0 MLFF_FLAG: 1 MLFF_INITIAL_STEPS_TRAIN: 8 +MLFF_IF_ATOM_DATA_AVAILABLE: 0 +MLFF_hnl_FILE: ../hnl_N_8.txt +MLFF_MODEL_FOLDER: ./ +MLFF_DESCRIPTOR_TYPE: 0 MLFF_PRINT_FLAG: 1 -MLFF_PRESSURE_TRAIN_FLAG: 0 -MLFF_INTERNAL_ENERGY_FLAG: 0 -MLFF_SPLINE_NGRID_FLAG: 100 MLFF_RADIAL_BASIS: 8 MLFF_ANGULAR_BASIS: 6 MLFF_MAX_STR_STORE: 500 MLFF_MAX_CONFIG_STORE: 5000 MLFF_RCUT_SOAP: 10.000000 -MLFF_SIGMA_ATOM_SOAP: 1.000000 +MLFF_KERNEL_TYPE: 0 +MLFF_WT_THREE_BODY_SOAP: 1.000000 MLFF_REGUL_MIN: 1.00E-10 MLFF_FACTOR_MULTIPLY_SIGMATOL: 1.001000 MLFF_IF_SPARSIFY_BEFORE_TRAIN: 1 MLFF_EXPONENT_SOAP: 4.000000 +MLFF_TOL_FORCE: 5.00E-10 MLFF_SCALE_FORCE: 1.000000 MLFF_SCALE_STRESS: 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 -MLFF_DFT_FQ: 100000000 -VERBOSITY: 1 -PRINT_FORCES: 1 -PRINT_ATOMS: 1 -PRINT_EIGEN: 0 -PRINT_DENSITY: 0 -PRINT_MDOUT: 1 -PRINT_VELS: 1 -PRINT_RESTART: 1 -PRINT_RESTART_FQ: 20 -PRINT_ENERGY_DENSITY: 0 -OUTPUT_FILE: mlff_tests/C_sqmlff/temp_run/C_sqmlff +OUTPUT_FILE: C_sqmlff/temp_run/C_sqmlff *************************************************************************** Cell *************************************************************************** @@ -104,13 +106,13 @@ NP_DOMAIN_PHI_PARAL: 4 4 6 Number of processors : 96 Mesh spacing : 0.138508 (Bohr) Number of symmetry adapted k-points: 1 -Output printed to : mlff_tests/C_sqmlff/temp_run/C_sqmlff.out -MD output printed to : mlff_tests/C_sqmlff/temp_run/C_sqmlff.aimd +Output printed to : C_sqmlff/temp_run/C_sqmlff.out +MD output printed to : C_sqmlff/temp_run/C_sqmlff.aimd Total number of atom types : 1 Total number of atoms : 16 Total number of electrons : 96 Atom type 1 (valence electrons) : C 6 -Pseudopotential : mlff_tests/C_sqmlff/C-6-0.63-lda.psp8 +Pseudopotential : C_sqmlff/C-6-0.63-lda.psp8 Atomic mass : 12.0106 Pseudocharge radii of atom type 1 : 6.37 6.37 6.37 (x, y, z dir) Number of atoms of type 1 : 16 @@ -121,10 +123,10 @@ WARNING: Atoms are too close to boundary for b calculation. Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.0984055776E+01 1.135E-01 6.100 -2 -6.0977302057E+01 7.642E-02 5.954 -3 -6.0971896772E+01 3.300E-03 5.962 -4 -6.0971873470E+01 2.113E-04 5.968 +1 -6.0984055776E+01 1.135E-01 6.140 +2 -6.0977302057E+01 7.642E-02 5.998 +3 -6.0971896772E+01 3.300E-03 5.992 +4 -6.0971873470E+01 2.113E-04 5.996 Total number of SCF: 4 ==================================================================== Energy and force calculation @@ -138,19 +140,19 @@ Self and correction energy : -7.6702397227E+02 (Ha) Fermi level : -9.7812698230E-01 (Ha) RMS force : 7.1367268543E-01 (Ha/Bohr) Maximum force : 1.2027725061E+00 (Ha/Bohr) -Time for force calculation : 6.280 (sec) +Time for force calculation : 6.326 (sec) Pressure : 4.1720654218E+04 (GPa) Maximum stress : 4.1780645797E+04 (GPa) -Time for stress calculation : 0.171 (sec) -MD step time : 32.482 (sec) +Time for stress calculation : 0.170 (sec) +MD step time : 30.909 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.1017456764E+01 1.735E-01 5.977 -2 -6.0993973171E+01 1.192E-01 5.962 -3 -6.0974381061E+01 2.621E-03 5.960 -4 -6.0974273942E+01 3.788E-04 5.960 +1 -6.1017456764E+01 1.735E-01 6.007 +2 -6.0993973171E+01 1.192E-01 5.996 +3 -6.0974381061E+01 2.621E-03 6.000 +4 -6.0974273942E+01 3.788E-04 6.011 Total number of SCF: 4 ==================================================================== Energy and force calculation @@ -164,19 +166,19 @@ Self and correction energy : -7.6702397867E+02 (Ha) Fermi level : -9.7784488462E-01 (Ha) RMS force : 6.4961544531E-01 (Ha/Bohr) Maximum force : 1.0238503176E+00 (Ha/Bohr) -Time for force calculation : 11.905 (sec) +Time for force calculation : 11.991 (sec) Pressure : 4.1716246194E+04 (GPa) Maximum stress : 4.1801566733E+04 (GPa) -Time for stress calculation : 0.173 (sec) -MD step time : 36.134 (sec) +Time for stress calculation : 0.174 (sec) +MD step time : 36.321 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.1013343557E+01 1.733E-01 5.942 -2 -6.0990112645E+01 1.190E-01 5.944 -3 -6.0970695082E+01 2.583E-03 5.940 -4 -6.0970598092E+01 3.759E-04 5.937 +1 -6.1013343557E+01 1.733E-01 6.069 +2 -6.0990112645E+01 1.190E-01 6.064 +3 -6.0970695082E+01 2.583E-03 6.063 +4 -6.0970598092E+01 3.759E-04 6.061 Total number of SCF: 4 ==================================================================== Energy and force calculation @@ -190,18 +192,18 @@ Self and correction energy : -7.6702416788E+02 (Ha) Fermi level : -9.7839963293E-01 (Ha) RMS force : 6.3552458906E-01 (Ha/Bohr) Maximum force : 1.0295735595E+00 (Ha/Bohr) -Time for force calculation : 11.902 (sec) +Time for force calculation : 12.061 (sec) Pressure : 4.1720897276E+04 (GPa) Maximum stress : 4.1828799403E+04 (GPa) -Time for stress calculation : 0.170 (sec) -MD step time : 35.978 (sec) +Time for stress calculation : 0.172 (sec) +MD step time : 36.625 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.0960510332E+01 3.948E-03 5.966 -2 -6.0960510010E+01 2.751E-03 5.959 -3 -6.0960500705E+01 5.798E-05 5.975 +1 -6.0960510332E+01 3.948E-03 6.061 +2 -6.0960510010E+01 2.751E-03 6.044 +3 -6.0960500705E+01 5.798E-05 6.044 Total number of SCF: 3 ==================================================================== Energy and force calculation @@ -215,18 +217,18 @@ Self and correction energy : -7.6702427287E+02 (Ha) Fermi level : -9.7970170186E-01 (Ha) RMS force : 7.0009468569E-01 (Ha/Bohr) Maximum force : 1.1442718556E+00 (Ha/Bohr) -Time for force calculation : 11.882 (sec) +Time for force calculation : 13.724 (sec) Pressure : 4.1733616854E+04 (GPa) Maximum stress : 4.1861806555E+04 (GPa) -Time for stress calculation : 0.169 (sec) -MD step time : 30.090 (sec) +Time for stress calculation : 0.232 (sec) +MD step time : 32.364 (sec) =================================================================== Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.0944407021E+01 3.619E-03 5.973 -2 -6.0944393838E+01 2.516E-03 5.963 -3 -6.0944391293E+01 6.846E-05 5.965 +1 -6.0944407021E+01 3.619E-03 6.028 +2 -6.0944393838E+01 2.516E-03 6.029 +3 -6.0944391293E+01 6.846E-05 6.022 Total number of SCF: 3 ==================================================================== Energy and force calculation @@ -240,18 +242,18 @@ Self and correction energy : -7.6702424957E+02 (Ha) Fermi level : -9.8165584419E-01 (Ha) RMS force : 8.0377291554E-01 (Ha/Bohr) Maximum force : 1.2893830356E+00 (Ha/Bohr) -Time for force calculation : 11.878 (sec) +Time for force calculation : 12.038 (sec) Pressure : 4.1753616409E+04 (GPa) Maximum stress : 4.1900333391E+04 (GPa) Time for stress calculation : 0.172 (sec) -MD step time : 30.091 (sec) +MD step time : 30.426 (sec) =================================================================== Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.0922565584E+01 3.944E-03 5.957 -2 -6.0922555867E+01 2.751E-03 5.950 -3 -6.0922565301E+01 5.219E-05 5.996 +1 -6.0922565584E+01 3.944E-03 6.038 +2 -6.0922555867E+01 2.751E-03 6.027 +3 -6.0922565301E+01 5.219E-05 6.078 Total number of SCF: 3 ==================================================================== Energy and force calculation @@ -265,18 +267,18 @@ Self and correction energy : -7.6702411707E+02 (Ha) Fermi level : -9.8426029333E-01 (Ha) RMS force : 9.2514433420E-01 (Ha/Bohr) Maximum force : 1.4665840988E+00 (Ha/Bohr) -Time for force calculation : 11.895 (sec) +Time for force calculation : 12.069 (sec) Pressure : 4.1780867393E+04 (GPa) Maximum stress : 4.1945472432E+04 (GPa) -Time for stress calculation : 0.172 (sec) -MD step time : 30.111 (sec) +Time for stress calculation : 0.173 (sec) +MD step time : 30.533 (sec) =================================================================== Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.0895907828E+01 3.703E-03 5.974 -2 -6.0895893194E+01 2.584E-03 5.969 -3 -6.0895894308E+01 4.534E-05 6.443 +1 -6.0895907828E+01 3.703E-03 6.078 +2 -6.0895893194E+01 2.584E-03 6.071 +3 -6.0895894308E+01 4.534E-05 6.042 Total number of SCF: 3 ==================================================================== Energy and force calculation @@ -290,18 +292,18 @@ Self and correction energy : -7.6702428270E+02 (Ha) Fermi level : -9.8751149776E-01 (Ha) RMS force : 1.0542623171E+00 (Ha/Bohr) Maximum force : 1.6546208422E+00 (Ha/Bohr) -Time for force calculation : 6.316 (sec) +Time for force calculation : 12.039 (sec) Pressure : 4.1814333029E+04 (GPa) Maximum stress : 4.1997594781E+04 (GPa) Time for stress calculation : 0.172 (sec) -MD step time : 25.011 (sec) +MD step time : 30.542 (sec) =================================================================== Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.0864474179E+01 3.798E-03 5.952 -2 -6.0864471163E+01 2.648E-03 5.950 -3 -6.0864468650E+01 5.187E-05 5.948 +1 -6.0864474179E+01 3.798E-03 6.041 +2 -6.0864471163E+01 2.648E-03 6.031 +3 -6.0864468650E+01 5.187E-05 6.027 Total number of SCF: 3 ==================================================================== Energy and force calculation @@ -315,18 +317,18 @@ Self and correction energy : -7.6702444997E+02 (Ha) Fermi level : -9.9134488168E-01 (Ha) RMS force : 1.1871234817E+00 (Ha/Bohr) Maximum force : 1.8563187916E+00 (Ha/Bohr) -Time for force calculation : 11.904 (sec) +Time for force calculation : 6.372 (sec) Pressure : 4.1853883552E+04 (GPa) Maximum stress : 4.2058566183E+04 (GPa) Time for stress calculation : 0.173 (sec) -MD step time : 30.066 (sec) +MD step time : 24.782 (sec) =================================================================== Self Consistent Field (SCF#9) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.0828276597E+01 3.985E-03 5.960 -2 -6.0828263103E+01 2.780E-03 5.957 -3 -6.0828265726E+01 4.851E-05 5.995 +1 -6.0828276597E+01 3.985E-03 6.014 +2 -6.0828263103E+01 2.780E-03 6.011 +3 -6.0828265726E+01 4.851E-05 6.010 Total number of SCF: 3 ==================================================================== Energy and force calculation @@ -340,182 +342,191 @@ Self and correction energy : -7.6702464033E+02 (Ha) Fermi level : -9.9569322747E-01 (Ha) RMS force : 1.3219320071E+00 (Ha/Bohr) Maximum force : 2.0736428204E+00 (Ha/Bohr) -Time for force calculation : 6.336 (sec) +Time for force calculation : 12.041 (sec) Pressure : 4.1899557278E+04 (GPa) Maximum stress : 4.2130739036E+04 (GPa) Time for stress calculation : 0.173 (sec) -MD step time : 24.636 (sec) +MD step time : 30.414 (sec) ==================================================================== Energy and force calculation (MLFF #10) ==================================================================== -Free energy per atom : -6.0477154533E+01 (Ha/atom) -Total free energy : -9.6763447253E+02 (Ha) -RMS force : 8.1835086996E+00 (Ha/Bohr) -Maximum force : 1.3829611849E+01 (Ha/Bohr) -Pressure : 4.0436861400E+04 (GPa) -Maximum stress : 4.1677757232E+04 (GPa) -Pressure : 4.0436846573E+04 (GPa) -MD step time : 0.020 (sec) -==================================================================== - Energy and force calculation (MLFF #11) -==================================================================== -Free energy per atom : -6.0349091136E+01 (Ha/atom) -Total free energy : -9.6558545817E+02 (Ha) -RMS force : 8.8529551704E+00 (Ha/Bohr) -Maximum force : 1.4979187810E+01 (Ha/Bohr) -Pressure : 3.9889134768E+04 (GPa) -Maximum stress : 4.1338897510E+04 (GPa) -Pressure : 3.9889120142E+04 (GPa) -MD step time : 0.020 (sec) +Free energy per atom : -6.0547024657E+01 (Ha/atom) +Total free energy : -9.6875239451E+02 (Ha) +RMS force : 7.2364342303E+00 (Ha/Bohr) +Maximum force : 1.1328791871E+01 (Ha/Bohr) +Pressure : 4.0626841216E+04 (GPa) +Maximum stress : 4.1659923910E+04 (GPa) +MD step time : 0.014 (sec) =================================================================== - Self Consistent Field (SCF#12) + Self Consistent Field (SCF#11) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.0698621121E+01 6.282E-02 5.964 -2 -6.0697518625E+01 4.353E-02 5.959 -3 -6.0696477342E+01 1.053E-03 5.961 -4 -6.0696471174E+01 1.475E-04 5.958 -Total number of SCF: 4 +1 -6.0745238984E+01 1.515E-01 6.051 +2 -6.0746740077E+01 1.053E-01 6.047 +3 -6.0742441461E+01 3.413E-03 6.122 +4 -6.0742421605E+01 1.746E-03 6.066 +5 -6.0742419469E+01 1.676E-04 6.041 +Total number of SCF: 5 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -6.0696471174E+01 (Ha/atom) -Total free energy : -9.7114353879E+02 (Ha) -Band structure energy : 9.5250293716E+01 (Ha) -Exchange correlation energy : -8.9807472475E+01 (Ha) -Self and correction energy : -7.6702455318E+02 (Ha) --Entropy*kb*T : -6.6221359900E+02 (Ha) -Fermi level : -1.0105093491E+00 (Ha) -RMS force : 1.7275425389E+00 (Ha/Bohr) -Maximum force : 2.8690919221E+00 (Ha/Bohr) -Time for force calculation : 11.904 (sec) -Pressure : 4.2068100709E+04 (GPa) -Maximum stress : 4.2433366284E+04 (GPa) -Time for stress calculation : 0.173 (sec) -MD step time : 36.092 (sec) +Free energy per atom : -6.0742419469E+01 (Ha/atom) +Total free energy : -9.7187871151E+02 (Ha) +Band structure energy : 9.6538277771E+01 (Ha) +Exchange correlation energy : -8.9756189664E+01 (Ha) +Self and correction energy : -7.6702438971E+02 (Ha) +-Entropy*kb*T : -6.6260417211E+02 (Ha) +Fermi level : -1.0054484663E+00 (Ha) +RMS force : 1.5944670843E+00 (Ha/Bohr) +Maximum force : 2.5764500301E+00 (Ha/Bohr) +Time for force calculation : 12.052 (sec) +Pressure : 4.2008197736E+04 (GPa) +Maximum stress : 4.2318043453E+04 (GPa) +Time for stress calculation : 0.174 (sec) +MD step time : 42.711 (sec) +==================================================================== + Energy and force calculation (MLFF #12) +==================================================================== +Free energy per atom : -6.0474153085E+01 (Ha/atom) +Total free energy : -9.6758644936E+02 (Ha) +RMS force : 7.2842118333E+00 (Ha/Bohr) +Maximum force : 1.0977715939E+01 (Ha/Bohr) +Pressure : 4.0747409541E+04 (GPa) +Maximum stress : 4.2325454947E+04 (GPa) +MD step time : 0.014 (sec) +=================================================================== + Self Consistent Field (SCF#13) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -6.0628255994E+01 2.072E-01 6.048 +2 -6.0650015992E+01 1.447E-01 6.028 +3 -6.0643745020E+01 6.620E-03 6.027 +4 -6.0643637992E+01 3.602E-03 6.033 +5 -6.0643623144E+01 3.200E-04 6.024 +Total number of SCF: 5 ==================================================================== - Energy and force calculation (MLFF #13) + Energy and force calculation ==================================================================== -Free energy per atom : -6.0287365624E+01 (Ha/atom) -Total free energy : -9.6459784998E+02 (Ha) -RMS force : 8.5928561304E+00 (Ha/Bohr) -Maximum force : 1.5208150699E+01 (Ha/Bohr) -Pressure : 4.0575162445E+04 (GPa) -Maximum stress : 4.3303762171E+04 (GPa) -Pressure : 4.0575147567E+04 (GPa) -MD step time : 0.019 (sec) +Free energy per atom : -6.0643623144E+01 (Ha/atom) +Total free energy : -9.7029797030E+02 (Ha) +Band structure energy : 9.3790501164E+01 (Ha) +Exchange correlation energy : -8.9868349247E+01 (Ha) +Self and correction energy : -7.6702446599E+02 (Ha) +-Entropy*kb*T : -6.6177086324E+02 (Ha) +Fermi level : -1.0162590955E+00 (Ha) +RMS force : 1.8880505426E+00 (Ha/Bohr) +Maximum force : 3.2246731720E+00 (Ha/Bohr) +Time for force calculation : 6.403 (sec) +Pressure : 4.2136688535E+04 (GPa) +Maximum stress : 4.2579015952E+04 (GPa) +Time for stress calculation : 0.172 (sec) +MD step time : 36.888 (sec) ==================================================================== Energy and force calculation (MLFF #14) ==================================================================== -Free energy per atom : -6.0202889556E+01 (Ha/atom) -Total free energy : -9.6324623289E+02 (Ha) -RMS force : 8.9799211957E+00 (Ha/Bohr) -Maximum force : 1.5552432100E+01 (Ha/Bohr) -Pressure : 4.0273250393E+04 (GPa) -Maximum stress : 4.3310644034E+04 (GPa) -Pressure : 4.0273235625E+04 (GPa) -MD step time : 0.019 (sec) +Free energy per atom : -6.0459478455E+01 (Ha/atom) +Total free energy : -9.6735165528E+02 (Ha) +RMS force : 6.7587192992E+00 (Ha/Bohr) +Maximum force : 1.0339573551E+01 (Ha/Bohr) +Pressure : 4.0481977705E+04 (GPa) +Maximum stress : 4.2642539804E+04 (GPa) +MD step time : 0.013 (sec) +==================================================================== + Energy and force calculation (MLFF #15) +==================================================================== +Free energy per atom : -6.0409217561E+01 (Ha/atom) +Total free energy : -9.6654748098E+02 (Ha) +RMS force : 6.9847196360E+00 (Ha/Bohr) +Maximum force : 1.0551430376E+01 (Ha/Bohr) +Pressure : 4.0119541731E+04 (GPa) +Maximum stress : 4.2538204300E+04 (GPa) +MD step time : 0.014 (sec) =================================================================== - Self Consistent Field (SCF#15) + Self Consistent Field (SCF#16) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.0544911565E+01 6.216E-02 5.964 -2 -6.0543799767E+01 4.308E-02 5.960 -3 -6.0542760749E+01 1.077E-03 5.957 -4 -6.0542753425E+01 1.641E-04 5.957 +1 -6.0476663152E+01 6.178E-02 6.074 +2 -6.0475553137E+01 4.282E-02 6.077 +3 -6.0474518824E+01 1.093E-03 6.048 +4 -6.0474512239E+01 1.711E-04 6.033 Total number of SCF: 4 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -6.0542753425E+01 (Ha/atom) -Total free energy : -9.6868405480E+02 (Ha) -Band structure energy : 9.1181711966E+01 (Ha) -Exchange correlation energy : -8.9980901826E+01 (Ha) -Self and correction energy : -7.6702454109E+02 (Ha) --Entropy*kb*T : -6.6098844416E+02 (Ha) -Fermi level : -1.0259728127E+00 (Ha) -RMS force : 2.1895145778E+00 (Ha/Bohr) -Maximum force : 4.0492666656E+00 (Ha/Bohr) -Time for force calculation : 11.932 (sec) -Pressure : 4.2271872460E+04 (GPa) -Maximum stress : 4.2914834290E+04 (GPa) +Free energy per atom : -6.0474512239E+01 (Ha/atom) +Total free energy : -9.6759219583E+02 (Ha) +Band structure energy : 8.9379702989E+01 (Ha) +Exchange correlation energy : -9.0058988066E+01 (Ha) +Self and correction energy : -7.6702438394E+02 (Ha) +-Entropy*kb*T : -6.6044621351E+02 (Ha) +Fermi level : -1.0328284863E+00 (Ha) +RMS force : 2.4340261496E+00 (Ha/Bohr) +Maximum force : 4.6444328691E+00 (Ha/Bohr) +Time for force calculation : 12.107 (sec) +Pressure : 4.2362344232E+04 (GPa) +Maximum stress : 4.3154421586E+04 (GPa) Time for stress calculation : 0.172 (sec) -MD step time : 36.110 (sec) -==================================================================== - Energy and force calculation (MLFF #16) -==================================================================== -Free energy per atom : -6.0091832026E+01 (Ha/atom) -Total free energy : -9.6146931242E+02 (Ha) -RMS force : 1.0641152815E+01 (Ha/Bohr) -Maximum force : 1.6942469268E+01 (Ha/Bohr) -Pressure : 3.9949068264E+04 (GPa) -Maximum stress : 4.2642414974E+04 (GPa) -Pressure : 3.9949053616E+04 (GPa) -MD step time : 0.020 (sec) +MD step time : 36.664 (sec) ==================================================================== Energy and force calculation (MLFF #17) ==================================================================== -Free energy per atom : -6.0060858719E+01 (Ha/atom) -Total free energy : -9.6097373951E+02 (Ha) -RMS force : 1.0891804441E+01 (Ha/Bohr) -Maximum force : 1.7115101913E+01 (Ha/Bohr) -Pressure : 3.9725046513E+04 (GPa) -Maximum stress : 4.2506023773E+04 (GPa) -Pressure : 3.9725031947E+04 (GPa) -MD step time : 0.019 (sec) +Free energy per atom : -6.0558664262E+01 (Ha/atom) +Total free energy : -9.6893862819E+02 (Ha) +RMS force : 6.3129852379E+00 (Ha/Bohr) +Maximum force : 1.0410436660E+01 (Ha/Bohr) +Pressure : 4.0828313871E+04 (GPa) +Maximum stress : 4.3555244558E+04 (GPa) +MD step time : 0.014 (sec) ==================================================================== Energy and force calculation (MLFF #18) ==================================================================== -Free energy per atom : -6.0058228659E+01 (Ha/atom) -Total free energy : -9.6093165855E+02 (Ha) -RMS force : 1.1035886018E+01 (Ha/Bohr) -Maximum force : 1.7116992406E+01 (Ha/Bohr) -Pressure : 3.9584239039E+04 (GPa) -Maximum stress : 4.2385404839E+04 (GPa) -Pressure : 3.9584224524E+04 (GPa) -MD step time : 0.019 (sec) +Free energy per atom : -6.0551318296E+01 (Ha/atom) +Total free energy : -9.6882109274E+02 (Ha) +RMS force : 6.3871629723E+00 (Ha/Bohr) +Maximum force : 1.0966971318E+01 (Ha/Bohr) +Pressure : 4.0539909828E+04 (GPa) +Maximum stress : 4.3397527339E+04 (GPa) +MD step time : 0.014 (sec) ==================================================================== Energy and force calculation (MLFF #19) ==================================================================== -Free energy per atom : -6.0084265154E+01 (Ha/atom) -Total free energy : -9.6134824246E+02 (Ha) -RMS force : 1.1074162828E+01 (Ha/Bohr) -Maximum force : 1.6962766529E+01 (Ha/Bohr) -Pressure : 3.9538464146E+04 (GPa) -Maximum stress : 4.2288325875E+04 (GPa) -Pressure : 3.9538449649E+04 (GPa) -MD step time : 0.019 (sec) +Free energy per atom : -6.0550691684E+01 (Ha/atom) +Total free energy : -9.6881106694E+02 (Ha) +RMS force : 6.4355116779E+00 (Ha/Bohr) +Maximum force : 1.1463355450E+01 (Ha/Bohr) +Pressure : 4.0241679095E+04 (GPa) +Maximum stress : 4.3175760523E+04 (GPa) +MD step time : 0.013 (sec) =================================================================== Self Consistent Field (SCF#20) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.0277206241E+01 9.421E-02 5.969 -2 -6.0276613206E+01 6.537E-02 5.961 -3 -6.0274936985E+01 2.348E-03 5.966 -4 -6.0274924440E+01 7.627E-04 5.958 -5 -6.0274914378E+01 1.820E-04 5.958 -Total number of SCF: 5 +1 -6.0227401594E+01 7.858E-02 6.078 +2 -6.0225890114E+01 5.447E-02 6.076 +3 -6.0224391829E+01 1.735E-03 6.072 +4 -6.0224386708E+01 3.282E-04 6.071 +Total number of SCF: 4 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -6.0274914378E+01 (Ha/atom) -Total free energy : -9.6439863006E+02 (Ha) -Band structure energy : 8.4999186703E+01 (Ha) -Exchange correlation energy : -9.0260550471E+01 (Ha) -Self and correction energy : -7.6702452929E+02 (Ha) --Entropy*kb*T : -6.5918724587E+02 (Ha) -Fermi level : -1.0464903499E+00 (Ha) -RMS force : 3.1694029984E+00 (Ha/Bohr) -Maximum force : 7.0605567658E+00 (Ha/Bohr) -Time for force calculation : 11.930 (sec) -Pressure : 4.2652565054E+04 (GPa) -Maximum stress : 4.4240340013E+04 (GPa) -Time for stress calculation : 0.173 (sec) -MD step time : 42.088 (sec) +Free energy per atom : -6.0224386708E+01 (Ha/atom) +Total free energy : -9.6359018733E+02 (Ha) +Band structure energy : 8.3408263776E+01 (Ha) +Exchange correlation energy : -9.0322906502E+01 (Ha) +Self and correction energy : -7.6702462549E+02 (Ha) +-Entropy*kb*T : -6.5869857226E+02 (Ha) +Fermi level : -1.0532107866E+00 (Ha) +RMS force : 3.3974198446E+00 (Ha/Bohr) +Maximum force : 7.3957434284E+00 (Ha/Bohr) +Time for force calculation : 13.092 (sec) +Pressure : 4.2714566380E+04 (GPa) +Maximum stress : 4.4297765254E+04 (GPa) +Time for stress calculation : 0.176 (sec) +MD step time : 37.723 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 389.160 sec +Total walltime : 437.091 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/mlff/C_sqmlff/hnl_N_8.txt b/tests/mlff/C_sqmlff/hnl_N_8.txt new file mode 100644 index 00000000..fdf80b16 --- /dev/null +++ b/tests/mlff/C_sqmlff/hnl_N_8.txt @@ -0,0 +1,170 @@ +r_mesh, N_r = 100 +0.000010000000000 0.102030101010101 0.204050202020202 0.306070303030303 0.408090404040404 0.510110505050505 0.612130606060606 0.714150707070707 0.816170808080808 0.918190909090909 1.020211010101010 1.122231111111111 1.224251212121212 1.326271313131313 1.428291414141414 1.530311515151515 1.632331616161616 1.734351717171717 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-0.001493862874184 -0.001572590639315 -0.001485065131449 -0.001254802495856 -0.000918381531222 -0.000520578549471 -0.000108926096570 0.000271657127845 0.000583561605700 0.000800016882402 0.000907130385906 0.000904304451533 0.000803100331243 0.000624797548081 0.000397035694343 0.000150008865352 -0.000087296724301 -0.000290372628893 -0.000441610226046 -0.000531651284755 -0.000559593819297 -0.000532128907273 -0.000461812679459 -0.000364770758495 -0.000258180478930 -0.000157876170818 -0.000076378029056 -0.000021564664256 0.000003893520951 0.000002333236087 -0.000019774997579 -0.000053195287833 -0.000087561480790 -0.000113033742873 -0.000121748896804 -0.000108883390725 -0.000073214855964 -0.000017145019525 0.000053777919117 0.000131735530422 0.000207767463070 0.000272984137493 0.000319699252630 0.000342342211936 0.000338051448547 0.000306899626725 0.000251753203975 0.000177814821863 0.000091931925309 0.000001775477385 0.000000000000000 diff --git a/tests/mlff/C_sqmlff/standard/C_sqmlff.inpt b/tests/mlff/C_sqmlff/standard/C_sqmlff.inpt index 2b12650c..253b8f96 100644 --- a/tests/mlff/C_sqmlff/standard/C_sqmlff.inpt +++ b/tests/mlff/C_sqmlff/standard/C_sqmlff.inpt @@ -21,7 +21,7 @@ TOL_SCF: 5.00E-04 #SQ_EIGSHIFT: 5 -SQ_FLAG: 1 # 1= SQ, 0= no SQ (default) +SQ_AMBIENT_FLAG: 1 # 1= SQ, 0= no SQ (default) #SQ_NPL_C: 120 # Quadrature order Clenshaw-Curtis (Usually SQ_NPL_C = 2*SQ_NPL_G) SQ_NPL_G: 40 # Gauss quadrature order SQ_RCUT: 1.20 # truncation radius ; also called localization radius @@ -55,7 +55,7 @@ MLFF_FLAG: 1 MLFF_ANGULAR_BASIS: 6 # Lmax (maximum order of spherical harmonics in SOAP) MLFF_RADIAL_BASIS: 8 # N_R (Number of raddial basis functions in SOAP) MLFF_RCUT_SOAP: 10 # (Cutoff radius for the SOAP descriptor) - +MLFF_hnl_FILE: ../hnl_N_8.txt # (name of hnl file which has h_nl and d h_nl/ dr) - (Lmax, N_R and RCUT_SOAP has to be consistent with this file) MLFF_MODEL_FOLDER: ./ MLFF_INITIAL_STEPS_TRAIN: 8 # Initial number of MD steps where DFT calculation is imposed MLFF_MAX_STR_STORE: 500 # This is the maximum number of structure for which memory is allocated to store MLFF data diff --git a/tests/mlff/C_sqmlff/standard/C_sqmlff.refaimd b/tests/mlff/C_sqmlff/standard/C_sqmlff.refaimd index b2fa4679..610064d6 100644 --- a/tests/mlff/C_sqmlff/standard/C_sqmlff.refaimd +++ b/tests/mlff/C_sqmlff/standard/C_sqmlff.refaimd @@ -26,7 +26,7 @@ :MDSTEP: 1 -:MDTM: 37.86 +:MDTM: 38.43 :TWIST: 0 :TEL: 1000000 :TIO: 1000000 @@ -101,7 +101,7 @@ :MIND: C - C: 1.9580275783E+00 :MDSTEP: 2 -:MDTM: 30.42 +:MDTM: 31.28 :TWIST: 0 :TEL: 1000000 :TIO: 1000000 @@ -176,7 +176,7 @@ C - C: 1.9580275783E+00 :MIND: C - C: 1.9616938798E+00 :MDSTEP: 3 -:MDTM: 30.48 +:MDTM: 30.61 :TWIST: 0 :TEL: 1000000 :TIO: 1000000 @@ -251,7 +251,7 @@ C - C: 1.9616938798E+00 :MIND: C - C: 1.9547588263E+00 :MDSTEP: 4 -:MDTM: 25.10 +:MDTM: 24.56 :TWIST: 0 :TEL: 1000000 :TIO: 1000000 @@ -326,7 +326,7 @@ C - C: 1.9547588263E+00 :MIND: C - C: 1.9405579890E+00 :MDSTEP: 5 -:MDTM: 24.98 +:MDTM: 26.57 :TWIST: 0 :TEL: 1000000 :TIO: 1000000 @@ -373,35 +373,35 @@ C - C: 1.9405579890E+00 :F: 4.5126623265E-01 -3.2028454813E-01 -2.1420426710E-01 -5.9545254523E-01 -6.5754641457E-01 2.5856605411E-01 - -7.9254258733E-02 2.1707446427E-03 -8.9597038485E-01 + -7.9254258731E-02 2.1707446400E-03 -8.9597038485E-01 -3.3711851111E-01 -1.5087365808E-01 5.0528026229E-01 - 2.8108411974E-02 7.0066455475E-01 -8.3861963484E-02 + 2.8108411974E-02 7.0066455474E-01 -8.3861963483E-02 3.0829338499E-01 6.3120234215E-01 -1.0376959903E-01 - 2.5827094007E-01 3.1259101413E-02 -1.0193372509E+00 + 2.5827094007E-01 3.1259101414E-02 -1.0193372509E+00 1.8778756543E-01 5.9974002596E-01 8.9743535160E-01 -4.9002878676E-01 -4.9762343422E-01 -1.3264399698E-01 - 2.3721074508E-01 -3.3667405723E-01 2.5509928275E-01 + 2.3721074508E-01 -3.3667405723E-01 2.5509928274E-01 2.3679811777E-01 -1.1050852225E+00 -6.2830802782E-01 -2.5094697082E-01 -6.2577326896E-01 4.6570397291E-01 1.6870409276E-01 6.4936572849E-01 2.2574908686E-01 2.3243583849E-01 2.0787924208E-01 4.5304182881E-02 - -5.3299306200E-01 -6.3785887693E-03 -4.5756792568E-01 - 1.7691880544E-01 8.7795745294E-01 8.8252522246E-01 + -5.3299306200E-01 -6.3785887679E-03 -4.5756792568E-01 + 1.7691880544E-01 8.7795745295E-01 8.8252522246E-01 :STRIO: -9.3977532329E+03 7.5904112021E+02 3.6061544276E+03 7.5904112021E+02 -1.1533789446E+04 2.0119334925E+03 3.6061544276E+03 2.0119334925E+03 -1.0218862603E+04 :STRESS: - -4.1864085009E+04 -4.2801188326E+01 -1.9829897705E+00 + -4.1864085009E+04 -4.2801188326E+01 -1.9829897706E+00 -4.2801188326E+01 -4.1765378250E+04 1.0525891273E+01 - -1.9829897705E+00 1.0525891273E+01 -4.1526686400E+04 + -1.9829897706E+00 1.0525891273E+01 -4.1526686400E+04 :PRESIO: 1.0383468427E+04 :PRES: 4.1718716553E+04 :PRESIG: 1.1075699656E+04 :MIND: C - C: 1.9173467686E+00 :MDSTEP: 6 -:MDTM: 25.49 +:MDTM: 24.62 :TWIST: 0 :TEL: 1000000 :TIO: 1000000 @@ -436,7 +436,7 @@ C - C: 1.9173467686E+00 -2.1817862989E-03 -1.3782190398E-02 9.1633335712E-03 -1.0344088439E-02 -3.2081935373E-04 1.3254301728E-02 1.1332940844E-04 -1.2644157175E-02 1.1487965283E-02 - 1.4122412040E-02 9.5625892325E-06 -1.5393056677E-02 + 1.4122412040E-02 9.5625892328E-06 -1.5393056677E-02 2.6311172089E-02 -3.3808157952E-03 -3.4456391947E-03 1.2843816246E-03 1.0445568908E-02 -1.7065837876E-02 -3.6596528407E-03 2.8241388749E-02 1.3119658371E-03 @@ -448,35 +448,35 @@ C - C: 1.9173467686E+00 :F: 6.6143145415E-01 -4.6598523488E-01 -2.1344213460E-01 -5.7179660553E-01 -8.5328842243E-01 2.5877855139E-01 - -1.3756506226E-01 1.8026478340E-01 -9.1754185324E-01 + -1.3756506225E-01 1.8026478340E-01 -9.1754185324E-01 -3.6755247572E-01 -2.1289276363E-01 5.6526887671E-01 - 1.6273881738E-01 9.8486194207E-01 -1.4562586806E-01 + 1.6273881738E-01 9.8486194206E-01 -1.4562586806E-01 3.2431537662E-01 7.0936868223E-01 -2.8299184056E-01 - 3.5716927033E-01 2.3025650837E-02 -1.0613557084E+00 + 3.5716927033E-01 2.3025650839E-02 -1.0613557084E+00 1.7112424435E-01 5.9138968164E-01 9.8465733129E-01 -7.6921008880E-01 -4.8731256722E-01 -1.4912076481E-01 - 1.8463314312E-01 -3.9940306104E-01 4.7440119942E-01 + 1.8463314312E-01 -3.9940306104E-01 4.7440119941E-01 3.2310992296E-01 -1.2609324032E+00 -6.8358706731E-01 -2.4014306058E-01 -7.7701296183E-01 3.1413139916E-01 - 8.1135314062E-02 7.4408438674E-01 2.6698217337E-01 - 2.9751257403E-01 2.0887216985E-01 5.5896084022E-02 - -6.1012520440E-01 4.4635975850E-02 -4.1521639620E-01 + 8.1135314063E-02 7.4408438674E-01 2.6698217337E-01 + 2.9751257403E-01 2.0887216985E-01 5.5896084023E-02 + -6.1012520441E-01 4.4635975851E-02 -4.1521639620E-01 1.3322238029E-01 9.7032414162E-01 9.4876601781E-01 :STRIO: -9.4083360474E+03 7.6637029490E+02 3.6157958179E+03 7.6637029490E+02 -1.1523446097E+04 2.0250130675E+03 3.6157958179E+03 2.0250130675E+03 -1.0218623137E+04 :STRESS: - -4.1908469133E+04 -6.4332246289E+01 4.0355881997E+00 + -4.1908469133E+04 -6.4332246289E+01 4.0355881998E+00 -6.4332246289E+01 -4.1781606781E+04 5.9908290224E+01 - 4.0355881997E+00 5.9908290224E+01 -4.1546218558E+04 + 4.0355881998E+00 5.9908290224E+01 -4.1546218558E+04 :PRESIO: 1.0383468427E+04 :PRES: 4.1745431490E+04 :PRESIG: 1.1075699656E+04 :MIND: C - C: 1.8941451354E+00 :MDSTEP: 7 -:MDTM: 24.42 +:MDTM: 28.17 :TWIST: 0 :TEL: 1000000 :TIO: 1000000 @@ -511,7 +511,7 @@ C - C: 1.8941451354E+00 -2.1657799172E-03 -1.3717661030E-02 9.1742589743E-03 -1.0344216651E-02 -2.5134716598E-04 1.3258903560E-02 1.5238744076E-04 -1.2680671916E-02 1.1420278300E-02 - 1.4180712491E-02 6.5393089479E-05 -1.5342754997E-02 + 1.4180712491E-02 6.5393089480E-05 -1.5342754997E-02 2.6305051934E-02 -3.4362768233E-03 -3.4721440815E-03 1.3018353385E-03 1.0436625812E-02 -1.7061924430E-02 -3.6366779802E-03 2.8199007384E-02 1.2490258497E-03 @@ -523,19 +523,19 @@ C - C: 1.8941451354E+00 :F: 8.7451736123E-01 -6.0435059511E-01 -2.0501679629E-01 -5.3903095850E-01 -1.0302382685E+00 2.6443651703E-01 - -1.8170505305E-01 3.6013622255E-01 -9.2849385962E-01 + -1.8170505304E-01 3.6013622255E-01 -9.2849385962E-01 -3.8636605059E-01 -2.9136089146E-01 6.3009149987E-01 3.1506075488E-01 1.2591340126E+00 -2.0775260793E-01 - 3.3268981269E-01 7.8049572783E-01 -4.6512968058E-01 - 4.6176658327E-01 1.1072682243E-02 -1.1029314301E+00 + 3.3268981269E-01 7.8049572782E-01 -4.6512968058E-01 + 4.6176658327E-01 1.1072682244E-02 -1.1029314301E+00 1.6125491911E-01 5.8882431762E-01 1.0610068655E+00 -1.0384716274E+00 -4.7006897447E-01 -1.9174367659E-01 1.0254099568E-01 -4.5597039068E-01 6.9693723290E-01 3.9626800104E-01 -1.4367131207E+00 -7.3131437255E-01 -2.4411156284E-01 -9.1113931278E-01 1.6372820760E-01 - -9.0511944705E-03 8.2937132518E-01 3.0695898372E-01 + -9.0511944708E-03 8.2937132518E-01 3.0695898372E-01 3.3960390934E-01 2.1174113659E-01 7.0642831630E-02 - -6.6516636186E-01 1.0567995550E-01 -3.7412571465E-01 + -6.6516636187E-01 1.0567995550E-01 -3.7412571465E-01 8.0200471487E-02 1.0533861736E+00 1.0127060000E+00 :STRIO: -9.4192463828E+03 7.7350821348E+02 3.6243148414E+03 @@ -551,7 +551,7 @@ C - C: 1.8941451354E+00 :MIND: C - C: 1.8748896795E+00 :MDSTEP: 8 -:MDTM: 24.85 +:MDTM: 25.37 :TWIST: 0 :TEL: 1000000 :TIO: 1000000 @@ -600,18 +600,18 @@ C - C: 1.8748896795E+00 -4.9729261093E-01 -1.1880693148E+00 2.7438878507E-01 -2.1082684307E-01 5.4149469332E-01 -9.2858050806E-01 -3.9040728095E-01 -3.8512266852E-01 6.9694269061E-01 - 4.8903994165E-01 1.5221684445E+00 -2.6969383785E-01 + 4.8903994165E-01 1.5221684445E+00 -2.6969383784E-01 3.3237481647E-01 8.4458359507E-01 -6.5051033207E-01 - 5.7021502470E-01 -4.5792709210E-03 -1.1454791998E+00 + 5.7021502470E-01 -4.5792709208E-03 -1.1454791998E+00 1.5730049317E-01 5.9361946293E-01 1.1298159645E+00 -1.2959624096E+00 -4.4929851258E-01 -2.5844912145E-01 -1.1731747372E-02 -5.0805398714E-01 9.2476801727E-01 4.5120230897E-01 -1.6348132874E+00 -7.6702493939E-01 - -2.6364930805E-01 -1.0261497372E+00 1.1754055199E-02 - -1.0113275126E-01 9.0446176401E-01 3.4513131462E-01 + -2.6364930805E-01 -1.0261497372E+00 1.1754055198E-02 + -1.0113275125E-01 9.0446176401E-01 3.4513131462E-01 3.5512083082E-01 2.1821718194E-01 8.7984448132E-02 -6.9420405124E-01 1.8190977069E-01 -3.3648437742E-01 - 1.7755309074E-02 1.1248702129E+00 1.0723536168E+00 + 1.7755309073E-02 1.1248702129E+00 1.0723536168E+00 :STRIO: -9.4310312985E+03 7.8096785411E+02 3.6317221938E+03 7.8096785411E+02 -1.1498146446E+04 2.0609105517E+03 @@ -626,7 +626,7 @@ C - C: 1.8748896795E+00 :MIND: C - C: 1.8597402312E+00 :MDSTEP: 9 -:MDTM: 24.83 +:MDTM: 24.68 :TWIST: 0 :TEL: 1000000 :TIO: 1000000 @@ -674,11 +674,11 @@ C - C: 1.8597402312E+00 1.3174117742E+00 -8.5758817232E-01 -1.5662752305E-01 -4.4639379934E-01 -1.3264460607E+00 2.8656384501E-01 -2.2356397269E-01 7.2498566880E-01 -9.1754307059E-01 - -3.7763938479E-01 -4.9129699035E-01 7.6275383192E-01 + -3.7763938479E-01 -4.9129699036E-01 7.6275383192E-01 6.8754699938E-01 1.7714968299E+00 -3.3012586705E-01 3.2154158619E-01 9.0210488247E-01 -8.3884035667E-01 - 6.8050338519E-01 -2.3652616392E-02 -1.1891120723E+00 - 1.5852621108E-01 6.0760179766E-01 1.1940545462E+00 + 6.8050338519E-01 -2.3652616391E-02 -1.1891120723E+00 + 1.5852621107E-01 6.0760179766E-01 1.1940545462E+00 -1.5450781760E+00 -4.2807630204E-01 -3.4653303262E-01 -1.6041572799E-01 -5.5642637757E-01 1.1587738686E+00 4.8234097567E-01 -1.8639570062E+00 -7.8744816839E-01 @@ -686,7 +686,7 @@ C - C: 1.8597402312E+00 -1.9440973326E-01 9.6912789142E-01 3.8228510090E-01 3.4454484692E-01 2.2975842183E-01 1.0579015870E-01 -6.9280619048E-01 2.7951106896E-01 -3.0470429442E-01 - -5.3490609580E-02 1.1820956150E+00 1.1266068711E+00 + -5.3490609578E-02 1.1820956150E+00 1.1266068711E+00 :STRIO: -9.4443480520E+03 7.8942593695E+02 3.6379841974E+03 7.8942593695E+02 -1.1482451974E+04 2.0832967552E+03 @@ -708,9 +708,9 @@ C - C: 1.8488374221E+00 :TEN: -5.6021879012E+01 :KEN: 4.4533287611E+00 :KENIG: 4.7502173452E+00 -:FEN: -6.0475207773E+01 -:UEN: -6.0475207773E+01 -:TSEN: 4.3458473770E-311 +:FEN: -6.0475207774E+01 +:UEN: -6.0475207774E+01 +:TSEN: 4.3458473773E-311 :R: 5.0505549127E+00 5.9815868243E-02 4.2549533983E-01 1.5737518208E+00 1.7077153882E+00 1.3375382244E+00 @@ -729,54 +729,54 @@ C - C: 1.8488374221E+00 2.9340084412E+00 2.5559564031E+00 2.6511325231E+00 3.9233304030E+00 3.8166183134E+00 3.6234698571E+00 :V: - -1.1072618582E-02 -2.1351723166E-03 1.1843897834E-02 - 2.7676008641E-03 2.0395294369E-02 -4.4046902439E-03 - -2.1346634838E-03 -1.4128126510E-02 8.5490795099E-03 - -5.8402469479E-03 -1.3518572777E-02 9.1531392817E-03 - -1.8555471873E-03 -1.3233248048E-02 9.4487956581E-03 - -1.0480503397E-02 3.9301876312E-04 1.2879627990E-02 - 3.9718846651E-04 -1.2965080623E-02 1.1253940872E-02 - 1.4384105213E-02 5.0628508391E-04 -1.5012098705E-02 - 2.6073159663E-02 -4.0397264112E-03 -3.4497293909E-03 - 1.4451286563E-03 1.0372711405E-02 -1.6910399659E-02 - -3.6552181395E-03 2.7917558942E-02 9.1304108612E-04 - 1.6741321883E-03 1.2711930455E-02 1.6444883718E-02 - -5.9658127183E-03 2.5657040308E-03 -1.6802943464E-02 - -2.3556937883E-02 1.0761034145E-03 3.9109438384E-04 - 1.3540909393E-02 -1.3080103089E-02 -6.6447704469E-03 - 4.2793238962E-03 -2.8385766879E-03 -1.7652868424E-02 + -1.1072618583E-02 -2.1351723166E-03 1.1843897834E-02 + 2.7676008640E-03 2.0395294369E-02 -4.4046902441E-03 + -2.1346634832E-03 -1.4128126510E-02 8.5490795100E-03 + -5.8402469479E-03 -1.3518572777E-02 9.1531392815E-03 + -1.8555471869E-03 -1.3233248048E-02 9.4487956582E-03 + -1.0480503397E-02 3.9301876323E-04 1.2879627990E-02 + 3.9718846629E-04 -1.2965080622E-02 1.1253940872E-02 + 1.4384105212E-02 5.0628508446E-04 -1.5012098705E-02 + 2.6073159663E-02 -4.0397264116E-03 -3.4497293905E-03 + 1.4451286563E-03 1.0372711404E-02 -1.6910399659E-02 + -3.6552181399E-03 2.7917558942E-02 9.1304108614E-04 + 1.6741321885E-03 1.2711930455E-02 1.6444883718E-02 + -5.9658127186E-03 2.5657040311E-03 -1.6802943464E-02 + -2.3556937883E-02 1.0761034150E-03 3.9109438348E-04 + 1.3540909393E-02 -1.3080103089E-02 -6.6447704468E-03 + 4.2793238962E-03 -2.8385766880E-03 -1.7652868424E-02 :F: - 8.6547210047E+00 -9.9337552440E+00 4.0528393487E+00 - -3.8442738088E+00 -7.3879437104E+00 -7.4497178965E-01 - 7.2874240833E-01 6.0179771755E-01 -1.9782069629E+00 - 1.6656767895E-01 -8.1432029785E+00 6.2286112080E-01 - 4.6568971637E+00 7.3747965630E+00 3.8255745885E+00 - -7.1164669570E-01 9.3804204170E+00 -9.4280831243E+00 - 2.1214515005E+00 -1.2739328994E+00 -1.9043158714E+00 - -1.7443106232E+00 6.2627877056E+00 6.8849922392E+00 - -7.8298254633E+00 -9.2217682691E+00 3.1688543856E+00 - 2.7860394857E+00 -2.5953828802E+00 4.5932777887E+00 - -1.3316326403E+00 -7.8456445086E+00 -3.6776363424E+00 - 2.3775218401E+00 -2.6140468636E+00 -3.6061975082E+00 - -5.5370888994E+00 8.2774074012E+00 2.8730067265E+00 - -1.2893282887E+00 7.4708327450E+00 -4.1947795878E+00 - -1.4096242838E-01 1.3084744558E+00 -2.5460160653E+00 - 9.3712776578E-01 8.3391603487E+00 2.0588010540E+00 + 8.6547209988E+00 -9.9337552438E+00 4.0528393550E+00 + -3.8442738100E+00 -7.3879437060E+00 -7.4497179467E-01 + 7.2874241965E-01 6.0179770749E-01 -1.9782069613E+00 + 1.6656767752E-01 -8.1432029866E+00 6.2286111643E-01 + 4.6568971723E+00 7.3747965560E+00 3.8255745932E+00 + -7.1164669921E-01 9.3804204194E+00 -9.4280831275E+00 + 2.1214514959E+00 -1.2739328939E+00 -1.9043158666E+00 + -1.7443106273E+00 6.2627877171E+00 6.8849922368E+00 + -7.8298254579E+00 -9.2217682787E+00 3.1688543931E+00 + 2.7860394870E+00 -2.5953828874E+00 4.5932777846E+00 + -1.3316326482E+00 -7.8456445060E+00 -3.6776363417E+00 + 2.3775218451E+00 -2.6140468612E+00 -3.6061975094E+00 + -5.5370889059E+00 8.2774074077E+00 2.8730067307E+00 + -1.2893282902E+00 7.4708327559E+00 -4.1947795952E+00 + -1.4096242461E-01 1.3084744526E+00 -2.5460160638E+00 + 9.3712776700E-01 8.3391603476E+00 2.0588010502E+00 :STRIO: - -9.4735818414E+03 9.0573206656E+02 3.5591959073E+03 - 9.0573206656E+02 -1.1477710900E+04 2.2288885792E+03 - 3.5591959073E+03 2.2288885792E+03 -1.0199112540E+04 + -9.4735818414E+03 9.0573206673E+02 3.5591959072E+03 + 9.0573206673E+02 -1.1477710900E+04 2.2288885793E+03 + 3.5591959072E+03 2.2288885793E+03 -1.0199112540E+04 :STRESS: - -4.1633968817E+04 -8.9916706203E+02 2.5073699842E+02 - -8.9916706203E+02 -3.9762404671E+04 -9.7404538074E+02 - 2.5073699842E+02 -9.7404538074E+02 -3.9762663712E+04 + -4.1633968819E+04 -8.9916706144E+02 2.5073699955E+02 + -8.9916706144E+02 -3.9762404674E+04 -9.7404538252E+02 + 2.5073699955E+02 -9.7404538252E+02 -3.9762663719E+04 :PRESIO: 1.0383468427E+04 -:PRES: 4.0386345733E+04 +:PRES: 4.0386345737E+04 :PRESIG: 1.1075699656E+04 :MIND: C - C: 1.8422963261E+00 :MDSTEP: 11 -:MDTM: 0.01 +:MDTM: 0.02 :TWIST: 0 :TEL: 1000000 :TIO: 1000000 @@ -785,17 +785,17 @@ C - C: 1.8422963261E+00 :KENIG: 4.7502173452E+00 :FEN: -6.0347097576E+01 :UEN: -6.0347097576E+01 -:TSEN: 4.3458473770E-311 +:TSEN: 4.3458473773E-311 :R: 5.0283512623E+00 5.4398087850E-02 4.5054901694E-01 1.5791370114E+00 1.7494511764E+00 1.3282955220E+00 - 3.0281146877E-02 5.0386224342E+00 2.9992220329E+00 + 3.0281146879E-02 5.0386224342E+00 2.9992220329E+00 1.3588924618E+00 1.0944939404E+00 4.0448760649E+00 - 1.4977728415E-01 2.4152309647E+00 3.0383212257E-01 + 1.4977728416E-01 2.4152309647E+00 3.0383212257E-01 1.1640294272E+00 3.8816502470E+00 1.5803589112E+00 1.4890572435E-01 2.4540778850E+00 3.0466451094E+00 1.5930678030E+00 3.9122690534E+00 3.5273142785E+00 - 3.1185818141E+00 9.5818747475E-02 1.2758659085E-01 + 3.1185818141E+00 9.5818747474E-02 1.2758659085E-01 4.0063192684E+00 1.6735774485E+00 1.1390487567E+00 2.6863814991E+00 7.7496131912E-01 2.8112399236E+00 4.1170136263E+00 1.6628127886E+00 4.2007021247E+00 @@ -804,54 +804,54 @@ C - C: 1.8422963261E+00 2.9621843126E+00 2.5288541720E+00 2.6370500229E+00 3.9323309323E+00 3.8115255182E+00 3.5869214468E+00 :V: - -1.0370868022E-02 -3.1503027135E-03 1.2404731355E-02 - 2.4335943566E-03 1.9963633397E-02 -4.5430164797E-03 - -2.0985136164E-03 -1.4255036143E-02 8.4861597549E-03 - -5.8860991536E-03 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1.0383468427E+04 -:PRES: 3.9835244172E+04 +:PRES: 3.9835244177E+04 :PRESIG: 1.1075699656E+04 :MIND: C - C: 1.7839701379E+00 :MDSTEP: 12 -:MDTM: 31.06 +:MDTM: 30.59 :TWIST: 0 :TEL: 1000000 :TIO: 1000000 @@ -862,15 +862,15 @@ C - C: 1.7839701379E+00 :UEN: -1.9295131672E+01 :TSEN: -4.1399418283E+01 :R: - 5.0076955459E+00 4.6787390590E-02 4.7677055625E-01 + 5.0076955459E+00 4.6787390591E-02 4.7677055625E-01 1.5838078326E+00 1.7902255435E+00 1.3187600430E+00 - 2.5980454622E-02 5.0090561172E+00 3.0166925959E+00 + 2.5980454629E-02 5.0090561172E+00 3.0166925959E+00 1.3467059369E+00 1.0634188062E+00 4.0644067502E+00 - 1.4738244801E-01 2.3895738157E+00 3.2492466496E-01 + 1.4738244802E-01 2.3895738157E+00 3.2492466496E-01 1.1417085826E+00 3.8853994099E+00 1.6045996866E+00 - 1.5039788462E-01 2.4262388532E+00 3.0698198664E+00 + 1.5039788461E-01 2.4262388532E+00 3.0698198664E+00 1.6228761049E+00 3.9153060978E+00 3.4978077012E+00 - 3.1711488272E+00 8.4448873351E-02 1.2124683258E-01 + 3.1711488272E+00 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-1.9202792938E+00 1.0128600655E+01 9.2853926674E+00 - -9.5498573131E+00 -8.8161390967E+00 2.1333558086E+00 - 1.4435775443E-01 -9.3140246912E-01 4.2152885752E+00 - -3.1931500413E+00 -1.3466542784E+01 -3.7220082064E+00 - 3.6523017570E-01 9.7839865537E-01 -2.9885317740E+00 - -8.6264523110E+00 7.7201096274E+00 4.1842376345E+00 - -5.1424057119E+00 1.4559642963E+01 -6.2577980381E+00 - 5.6791982113E-01 -9.3645544618E+00 -1.7133480036E+00 - 1.9140186338E+00 1.3132385926E+01 2.5764444458E+00 + 9.0792289487E+00 -1.0521722568E+01 2.2837809269E+00 + -3.8150520071E+00 -9.3211912341E+00 -2.2627315961E+00 + 4.3684534985E-01 3.3688737545E+00 1.8553990114E-01 + 7.4501594378E+00 -1.1035896343E+01 2.0959320083E+00 + 7.8175138820E+00 5.6309165881E+00 4.1924149093E+00 + 1.4820532528E+00 1.2771571553E+01 -1.0866072288E+01 + 2.9898694109E+00 -4.8330507627E+00 -3.3418969790E+00 + -1.9202792955E+00 1.0128600668E+01 9.2853926697E+00 + -9.5498573152E+00 -8.8161391071E+00 2.1333558125E+00 + 1.4435775990E-01 -9.3140248073E-01 4.2152885794E+00 + -3.1931500391E+00 -1.3466542778E+01 -3.7220082050E+00 + 3.6523018008E-01 9.7839865370E-01 -2.9885317796E+00 + -8.6264523088E+00 7.7201096357E+00 4.1842376383E+00 + -5.1424057143E+00 1.4559642967E+01 -6.2577980521E+00 + 5.6791982193E-01 -9.3645544624E+00 -1.7133479947E+00 + 1.9140186362E+00 1.3132385916E+01 2.5764444487E+00 :STRIO: - -9.3628872470E+03 3.4948891398E+03 1.3114117780E+03 - 3.4948891398E+03 -1.2675537276E+04 4.3713484539E+03 - 1.3114117780E+03 4.3713484539E+03 -9.1119807584E+03 + -9.3628872461E+03 3.4948891389E+03 1.3114117786E+03 + 3.4948891389E+03 -1.2675537269E+04 4.3713484558E+03 + 1.3114117786E+03 4.3713484558E+03 -9.1119807655E+03 :STRESS: - -4.2144365667E+04 -1.1123373184E+03 2.0785334316E+03 - -1.1123373184E+03 -3.7009586787E+04 -3.5294628188E+03 - 2.0785334316E+03 -3.5294628188E+03 -3.8761244667E+04 + -4.2144365663E+04 -1.1123373139E+03 2.0785334323E+03 + -1.1123373139E+03 -3.7009586790E+04 -3.5294628167E+03 + 2.0785334323E+03 -3.5294628167E+03 -3.8761244659E+04 :PRESIO: 1.0383468427E+04 -:PRES: 3.9305065707E+04 +:PRES: 3.9305065704E+04 :PRESIG: 1.1075699656E+04 :MIND: -C - C: 1.2847981424E+00 +C - C: 1.2847981427E+00 :MDSTEP: 20 -:MDTM: 37.99 +:MDTM: 38.29 :TWIST: 0 :TEL: 1000000 :TIO: 1000000 @@ -1462,66 +1462,66 @@ C - C: 1.2847981424E+00 :UEN: -1.9063124160E+01 :TSEN: -4.1210804621E+01 :R: - 4.8890608439E+00 5.0549980497E+00 7.0674758409E-01 - 1.6042850659E+00 2.0819116994E+00 1.2366385309E+00 - 5.1170232038E+00 4.7802203598E+00 3.1555056883E+00 - 1.2636756274E+00 7.5899656428E-01 4.2360615772E+00 - 1.5859935613E-01 2.2167428412E+00 5.1515470464E-01 - 9.6091558804E-01 3.9710182732E+00 1.7543074515E+00 - 1.8011342859E-01 2.1825364335E+00 3.2462532412E+00 - 1.8588657644E+00 3.9761716179E+00 3.2941667799E+00 - 3.5573679373E+00 5.0753344916E+00 7.7777874343E-02 - 4.0454827630E+00 1.8618087927E+00 8.4966923943E-01 - 2.6004597827E+00 1.2359944563E+00 2.7979694938E+00 - 4.1614685999E+00 1.8970643963E+00 4.4955593413E+00 + 4.8890608438E+00 5.0549980497E+00 7.0674758402E-01 + 1.6042850659E+00 2.0819116995E+00 1.2366385309E+00 + 5.1170232040E+00 4.7802203596E+00 3.1555056884E+00 + 1.2636756274E+00 7.5899656417E-01 4.2360615772E+00 + 1.5859935611E-01 2.2167428411E+00 5.1515470466E-01 + 9.6091558808E-01 3.9710182732E+00 1.7543074517E+00 + 1.8011342874E-01 2.1825364337E+00 3.2462532412E+00 + 1.8588657643E+00 3.9761716180E+00 3.2941667796E+00 + 3.5573679374E+00 5.0753344917E+00 7.7777874392E-02 + 4.0454827630E+00 1.8618087926E+00 8.4966923922E-01 + 2.6004597825E+00 1.2359944561E+00 2.7979694939E+00 + 4.1614685999E+00 1.8970643961E+00 4.4955593415E+00 2.3104503572E+00 2.7356104058E+00 4.5772936992E+00 3.0312463417E+00 4.0099062041E+00 1.3348196419E+00 - 3.2250791889E+00 2.2646833575E+00 2.4855512308E+00 - 4.0241351292E+00 3.8354429172E+00 3.2601253951E+00 + 3.2250791886E+00 2.2646833578E+00 2.4855512307E+00 + 4.0241351292E+00 3.8354429174E+00 3.2601253950E+00 :V: - -4.1320707251E-03 -1.0462707255E-02 1.4918628861E-02 - 1.1400780359E-04 1.4977042853E-02 -5.5018222571E-03 - -1.8087363866E-03 -1.2918042673E-02 8.3710392962E-03 - -3.3090067706E-03 -2.1892522121E-02 1.1115462265E-02 - 3.0959963183E-03 -8.4608730530E-03 1.2792635051E-02 - -1.0726987387E-02 8.9578014965E-03 5.7888733335E-03 - 2.8241566988E-03 -1.6084449914E-02 9.7940351987E-03 - 1.3761211295E-02 6.5462252069E-03 -9.7083463923E-03 - 2.0530598791E-02 -1.0887156808E-02 -2.0826293041E-03 - 2.1429606456E-03 9.7703263208E-03 -1.3938368532E-02 - -5.7658649266E-03 2.0484249758E-02 -2.0081372701E-03 - 2.6546459426E-03 1.2694529204E-02 1.4844441734E-02 - -1.1908123493E-02 8.7407195556E-03 -1.5268526153E-02 - -2.7454984165E-02 9.3367875900E-03 -3.0573425711E-03 - 1.4531633168E-02 -1.6196990431E-02 -9.1032487713E-03 - 5.4505631916E-03 5.3950602701E-03 -1.6956694488E-02 + -4.1320707309E-03 -1.0462707249E-02 1.4918628857E-02 + 1.1400780385E-04 1.4977042856E-02 -5.5018222584E-03 + -1.8087363721E-03 -1.2918042684E-02 8.3710392967E-03 + -3.3090067728E-03 -2.1892522129E-02 1.1115462267E-02 + 3.0959963186E-03 -8.4608730625E-03 1.2792635051E-02 + -1.0726987385E-02 8.9578014990E-03 5.7888733479E-03 + 2.8241567081E-03 -1.6084449900E-02 9.7940352008E-03 + 1.3761211288E-02 6.5462252120E-03 -9.7083464099E-03 + 2.0530598801E-02 -1.0887156802E-02 -2.0826293001E-03 + 2.1429606482E-03 9.7703263087E-03 -1.3938368547E-02 + -5.7658649374E-03 2.0484249748E-02 -2.0081372674E-03 + 2.6546459474E-03 1.2694529187E-02 1.4844441748E-02 + -1.1908123493E-02 8.7407195543E-03 -1.5268526150E-02 + -2.7454984164E-02 9.3367875946E-03 -3.0573425679E-03 + 1.4531633150E-02 -1.6196990411E-02 -9.1032487749E-03 + 5.4505631910E-03 5.3950602785E-03 -1.6956694493E-02 :F: - 3.4702202785E+00 -6.2879508207E-01 1.0914926071E+00 - 9.2511006575E-01 -1.5046053104E+00 4.5693187841E-01 - 1.1333806901E+00 3.0218656628E+00 8.9895598738E-02 - 8.4118277903E-01 -9.7694404893E-01 1.2201959963E+00 - 4.1253446329E+00 2.4543038233E+00 -4.0694982672E-01 - 2.8723192705E-02 5.4654210366E-01 -1.8851162914E+00 - 1.4552418327E+00 -1.4994510284E-01 -1.6807774179E+00 - 4.3121882766E-01 1.0163582888E+00 1.1654473232E+00 - -3.5139626815E+00 6.8239876317E-02 -2.5061586464E+00 - -4.1836778054E+00 -1.0096876207E+00 3.9509151095E+00 - -2.6230305213E+00 -6.4395148774E+00 1.1447082676E+00 - -1.5804448384E+00 -5.9494286691E-01 -3.2778071779E+00 - -5.9193578486E-01 4.8491972587E-01 7.7416010543E-01 - -6.0396123058E-01 4.1055646072E-01 1.5824161630E-01 - 2.6808045845E+00 3.7207013651E+00 -1.1623291708E+00 - -1.9942140220E+00 -4.1905239732E-01 8.6715002843E-01 + 3.4702202810E+00 -6.2879508367E-01 1.0914926087E+00 + 9.2511006550E-01 -1.5046053101E+00 4.5693187799E-01 + 1.1333806895E+00 3.0218656635E+00 8.9895599455E-02 + 8.4118277907E-01 -9.7694404851E-01 1.2201959966E+00 + 4.1253446347E+00 2.4543038246E+00 -4.0694982541E-01 + 2.8723191479E-02 5.4654210345E-01 -1.8851162945E+00 + 1.4552418304E+00 -1.4994510335E-01 -1.6807774169E+00 + 4.3121882985E-01 1.0163582879E+00 1.1654473259E+00 + -3.5139626838E+00 6.8239874619E-02 -2.5061586472E+00 + -4.1836778076E+00 -1.0096876198E+00 3.9509151143E+00 + -2.6230305162E+00 -6.4395148728E+00 1.1447082661E+00 + -1.5804448384E+00 -5.9494286615E-01 -3.2778071845E+00 + -5.9193578443E-01 4.8491972679E-01 7.7416010469E-01 + -6.0396123030E-01 4.1055646094E-01 1.5824161493E-01 + 2.6808045822E+00 3.7207013605E+00 -1.1623291692E+00 + -1.9942140230E+00 -4.1905239782E-01 8.6715002900E-01 :STRIO: - -9.3617498095E+03 3.7820194684E+03 1.0682632939E+03 - 3.7820194684E+03 -1.2840754949E+04 4.4971148969E+03 - 1.0682632939E+03 4.4971148969E+03 -8.9479005223E+03 + -9.3617498086E+03 3.7820194675E+03 1.0682632944E+03 + 3.7820194675E+03 -1.2840754944E+04 4.4971148989E+03 + 1.0682632944E+03 4.4971148989E+03 -8.9479005290E+03 :STRESS: - -4.4205449691E+04 -1.4741886379E+03 -1.3142464646E+02 - -1.4741886379E+03 -4.1180224946E+04 7.8669639806E+02 - -1.3142464646E+02 7.8669639806E+02 -4.2487746760E+04 + -4.4205449691E+04 -1.4741886378E+03 -1.3142464699E+02 + -1.4741886378E+03 -4.1180224945E+04 7.8669639748E+02 + -1.3142464699E+02 7.8669639748E+02 -4.2487746761E+04 :PRESIO: 1.0383468427E+04 :PRES: 4.2624473799E+04 :PRESIG: 1.1075699656E+04 :MIND: -C - C: 1.2433645600E+00 +C - C: 1.2433645604E+00 diff --git a/tests/mlff/C_sqmlff/standard/C_sqmlff.refout b/tests/mlff/C_sqmlff/standard/C_sqmlff.refout index 5e5d1577..5a4e680c 100644 --- a/tests/mlff/C_sqmlff/standard/C_sqmlff.refout +++ b/tests/mlff/C_sqmlff/standard/C_sqmlff.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version June 24, 2024) * +* SPARC (version August 11, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Aug 11 20:02:28 2024 * +* Start time: Sun Aug 11 16:24:08 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -18,7 +18,7 @@ SPIN_TYP: 0 ELEC_TEMP_TYPE: Fermi-Dirac ELEC_TEMP: 1000000 EXCHANGE_CORRELATION: LDA_PZ -SQ_FLAG: 1 +SQ_AMBIENT_FLAG: 1 SQ_RCUT: 1.2 SQ_NPL_G: 40 SQ_GAUSS_MEM: LOW @@ -56,22 +56,28 @@ FIX_RAND: 0 MLFF_FLAG: 1 MLFF_INITIAL_STEPS_TRAIN: 8 MLFF_IF_ATOM_DATA_AVAILABLE: 0 +MLFF_hnl_FILE: ../hnl_N_8.txt +MLFF_MODEL_FOLDER: ./ MLFF_DESCRIPTOR_TYPE: 0 MLFF_PRINT_FLAG: 1 MLFF_PRESSURE_TRAIN_FLAG: 0 MLFF_INTERNAL_ENERGY_FLAG: 0 MLFF_SPLINE_NGRID_FLAG: 100 MLFF_RADIAL_BASIS: 8 +MLFF_RADIAL_MIN: 0.500000 +MLFF_RADIAL_MAX: 3.000000 MLFF_ANGULAR_BASIS: 6 MLFF_MAX_STR_STORE: 500 MLFF_MAX_CONFIG_STORE: 5000 MLFF_RCUT_SOAP: 10.000000 MLFF_SIGMA_ATOM_SOAP: 1.000000 MLFF_KERNEL_TYPE: 0 +MLFF_WT_THREE_BODY_SOAP: 1.000000 MLFF_REGUL_MIN: 1.00E-10 MLFF_FACTOR_MULTIPLY_SIGMATOL: 1.001000 MLFF_IF_SPARSIFY_BEFORE_TRAIN: 1 MLFF_EXPONENT_SOAP: 4.000000 +MLFF_TOL_FORCE: 5.00E-10 MLFF_SCALE_FORCE: 1.000000 MLFF_SCALE_STRESS: 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 MLFF_DFT_FQ: 100000000 @@ -100,7 +106,6 @@ Density: 1.4277625622E+00 (amu/Bohr^3), 1.5999326035E+01 (g/cc) *************************************************************************** NP_DOMAIN_SQ_PARAL: 3 4 4 NP_DOMAIN_PHI_PARAL: 3 4 4 -WARNING: Default parallelization not used. This could result in degradation of performance. *************************************************************************** Initialization *************************************************************************** @@ -123,11 +128,16 @@ Estimated memory per processor : 18.16 MB Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.0983112067E+01 1.132E-01 6.014 -2 -6.0976398963E+01 7.621E-02 5.941 -3 -6.0971021767E+01 3.307E-03 5.950 -4 -6.0971001819E+01 2.094E-04 5.940 +1 -6.0983112067E+01 1.132E-01 6.183 +2 -6.0976398963E+01 7.621E-02 8.059 +3 -6.0971021767E+01 3.307E-03 7.659 +4 -6.0971001819E+01 2.094E-04 6.728 Total number of SCF: 4 +==================================================================== + sqDFT output quantities +==================================================================== +Max. eigenvalue : 4.8879868160E+02 (Ha) +Min. occupation : 1.3599363372E-67 ==================================================================== Energy and force calculation ==================================================================== @@ -140,20 +150,25 @@ Self and correction energy : -7.6702249300E+02 (Ha) Fermi level : -9.7694463320E-01 (Ha) RMS force : 7.1547972464E-01 (Ha/Bohr) Maximum force : 1.2063219360E+00 (Ha/Bohr) -Time for force calculation : 6.177 (sec) +Time for force calculation : 6.473 (sec) Pressure : 4.1684903706E+04 (GPa) Maximum stress : 4.1744182068E+04 (GPa) -Time for stress calculation : 0.284 (sec) -MD step time : 37.863 (sec) +Time for stress calculation : 0.302 (sec) +MD step time : 38.430 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.1016155755E+01 1.735E-01 5.940 -2 -6.0992677726E+01 1.191E-01 5.949 -3 -6.0973086796E+01 2.619E-03 5.929 -4 -6.0972980786E+01 3.773E-04 5.925 +1 -6.1016155755E+01 1.735E-01 6.096 +2 -6.0992677726E+01 1.191E-01 6.087 +3 -6.0973086796E+01 2.619E-03 6.086 +4 -6.0972980786E+01 3.773E-04 6.083 Total number of SCF: 4 +==================================================================== + sqDFT output quantities +==================================================================== +Max. eigenvalue : 4.8878461628E+02 (Ha) +Min. occupation : 1.3661286888E-67 ==================================================================== Energy and force calculation ==================================================================== @@ -166,20 +181,25 @@ Self and correction energy : -7.6702251769E+02 (Ha) Fermi level : -9.7662288967E-01 (Ha) RMS force : 6.5139772443E-01 (Ha/Bohr) Maximum force : 1.0267515316E+00 (Ha/Bohr) -Time for force calculation : 6.183 (sec) +Time for force calculation : 6.464 (sec) Pressure : 4.1681051066E+04 (GPa) Maximum stress : 4.1765329983E+04 (GPa) -Time for stress calculation : 0.283 (sec) -MD step time : 30.422 (sec) +Time for stress calculation : 0.286 (sec) +MD step time : 31.282 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.1011671662E+01 1.732E-01 5.942 -2 -6.0988434027E+01 1.190E-01 5.932 -3 -6.0969013436E+01 2.579E-03 5.933 -4 -6.0968913562E+01 3.754E-04 5.936 +1 -6.1011671662E+01 1.732E-01 5.968 +2 -6.0988434027E+01 1.190E-01 5.986 +3 -6.0969013436E+01 2.579E-03 5.982 +4 -6.0968913562E+01 3.754E-04 5.988 Total number of SCF: 4 +==================================================================== + sqDFT output quantities +==================================================================== +Max. eigenvalue : 4.8881046114E+02 (Ha) +Min. occupation : 1.3547987048E-67 ==================================================================== Energy and force calculation ==================================================================== @@ -192,19 +212,24 @@ Self and correction energy : -7.6702243145E+02 (Ha) Fermi level : -9.7715148047E-01 (Ha) RMS force : 6.3740295797E-01 (Ha/Bohr) Maximum force : 1.0332720414E+00 (Ha/Bohr) -Time for force calculation : 6.183 (sec) +Time for force calculation : 6.229 (sec) Pressure : 4.1685878087E+04 (GPa) Maximum stress : 4.1792385199E+04 (GPa) -Time for stress calculation : 0.283 (sec) -MD step time : 30.476 (sec) +Time for stress calculation : 0.285 (sec) +MD step time : 30.612 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.0958983494E+01 4.572E-03 5.952 -2 -6.0958969149E+01 3.183E-03 5.948 -3 -6.0958972342E+01 7.713E-05 5.945 +1 -6.0958983494E+01 4.572E-03 5.962 +2 -6.0958969149E+01 3.183E-03 5.959 +3 -6.0958972342E+01 7.713E-05 5.953 Total number of SCF: 3 +==================================================================== + sqDFT output quantities +==================================================================== +Max. eigenvalue : 4.8892977232E+02 (Ha) +Min. occupation : 1.3041601797E-67 ==================================================================== Energy and force calculation ==================================================================== @@ -217,19 +242,24 @@ Self and correction energy : -7.6702245973E+02 (Ha) Fermi level : -9.7847553222E-01 (Ha) RMS force : 7.0220050764E-01 (Ha/Bohr) Maximum force : 1.1480969354E+00 (Ha/Bohr) -Time for force calculation : 6.802 (sec) +Time for force calculation : 6.230 (sec) Pressure : 4.1698516004E+04 (GPa) Maximum stress : 4.1825313798E+04 (GPa) -Time for stress calculation : 0.283 (sec) -MD step time : 25.104 (sec) +Time for stress calculation : 0.287 (sec) +MD step time : 24.563 (sec) =================================================================== Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.0942983034E+01 3.365E-03 6.028 -2 -6.0942969386E+01 2.339E-03 6.020 -3 -6.0942969208E+01 6.772E-05 6.021 +1 -6.0942983034E+01 3.365E-03 6.231 +2 -6.0942969386E+01 2.339E-03 6.217 +3 -6.0942969208E+01 6.772E-05 6.215 Total number of SCF: 3 +==================================================================== + sqDFT output quantities +==================================================================== +Max. eigenvalue : 4.8904435624E+02 (Ha) +Min. occupation : 1.2570381113E-67 ==================================================================== Energy and force calculation ==================================================================== @@ -242,19 +272,24 @@ Self and correction energy : -7.6702254488E+02 (Ha) Fermi level : -9.8043358623E-01 (Ha) RMS force : 8.0608397129E-01 (Ha/Bohr) Maximum force : 1.2930806917E+00 (Ha/Bohr) -Time for force calculation : 6.455 (sec) +Time for force calculation : 7.400 (sec) Pressure : 4.1718716553E+04 (GPa) Maximum stress : 4.1864085009E+04 (GPa) -Time for stress calculation : 0.282 (sec) -MD step time : 24.979 (sec) +Time for stress calculation : 0.335 (sec) +MD step time : 26.569 (sec) =================================================================== Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.0921720071E+01 4.457E-03 6.251 -2 -6.0921711686E+01 3.102E-03 6.240 -3 -6.0921711347E+01 8.033E-05 6.239 +1 -6.0921720071E+01 4.457E-03 5.969 +2 -6.0921711686E+01 3.102E-03 5.964 +3 -6.0921711347E+01 8.033E-05 6.001 Total number of SCF: 3 +==================================================================== + sqDFT output quantities +==================================================================== +Max. eigenvalue : 4.8915833382E+02 (Ha) +Min. occupation : 1.2115798859E-67 ==================================================================== Energy and force calculation ==================================================================== @@ -267,19 +302,24 @@ Self and correction energy : -7.6702247575E+02 (Ha) Fermi level : -9.8309933849E-01 (Ha) RMS force : 9.2783815085E-01 (Ha/Bohr) Maximum force : 1.4702523002E+00 (Ha/Bohr) -Time for force calculation : 6.301 (sec) +Time for force calculation : 6.224 (sec) Pressure : 4.1745431490E+04 (GPa) Maximum stress : 4.1908469133E+04 (GPa) Time for stress calculation : 0.285 (sec) -MD step time : 25.491 (sec) +MD step time : 24.617 (sec) =================================================================== Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.0894768233E+01 4.409E-03 5.933 -2 -6.0894756012E+01 3.073E-03 5.925 -3 -6.0894754461E+01 6.475E-05 5.927 +1 -6.0894768233E+01 4.409E-03 7.154 +2 -6.0894756012E+01 3.073E-03 7.178 +3 -6.0894754461E+01 6.475E-05 7.145 Total number of SCF: 3 +==================================================================== + sqDFT output quantities +==================================================================== +Max. eigenvalue : 4.8926696919E+02 (Ha) +Min. occupation : 1.1695320962E-67 ==================================================================== Energy and force calculation ==================================================================== @@ -292,19 +332,24 @@ Self and correction energy : -7.6702275676E+02 (Ha) Fermi level : -9.8632033738E-01 (Ha) RMS force : 1.0575604397E+00 (Ha/Bohr) Maximum force : 1.6601185594E+00 (Ha/Bohr) -Time for force calculation : 6.178 (sec) +Time for force calculation : 6.231 (sec) Pressure : 4.1779886393E+04 (GPa) Maximum stress : 4.1961361248E+04 (GPa) -Time for stress calculation : 0.282 (sec) -MD step time : 24.420 (sec) +Time for stress calculation : 0.285 (sec) +MD step time : 28.166 (sec) =================================================================== Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.0862602171E+01 3.059E-03 6.278 -2 -6.0862603500E+01 2.133E-03 5.926 -3 -6.0862596496E+01 5.428E-05 5.936 +1 -6.0862602171E+01 3.059E-03 6.346 +2 -6.0862603500E+01 2.133E-03 5.972 +3 -6.0862596496E+01 5.428E-05 6.287 Total number of SCF: 3 +==================================================================== + sqDFT output quantities +==================================================================== +Max. eigenvalue : 4.8937248854E+02 (Ha) +Min. occupation : 1.1298624876E-67 ==================================================================== Energy and force calculation ==================================================================== @@ -317,19 +362,24 @@ Self and correction energy : -7.6702299078E+02 (Ha) Fermi level : -9.9008074706E-01 (Ha) RMS force : 1.1906542372E+00 (Ha/Bohr) Maximum force : 1.8613235253E+00 (Ha/Bohr) -Time for force calculation : 6.261 (sec) +Time for force calculation : 6.313 (sec) Pressure : 4.1820733920E+04 (GPa) Maximum stress : 4.2023326305E+04 (GPa) -Time for stress calculation : 0.279 (sec) -MD step time : 24.855 (sec) +Time for stress calculation : 0.283 (sec) +MD step time : 25.375 (sec) =================================================================== Self Consistent Field (SCF#9) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.0826201205E+01 5.228E-03 5.973 -2 -6.0826189599E+01 3.638E-03 5.971 -3 -6.0826180575E+01 8.637E-05 5.969 +1 -6.0826201205E+01 5.228E-03 5.963 +2 -6.0826189599E+01 3.638E-03 5.956 +3 -6.0826180575E+01 8.637E-05 5.955 Total number of SCF: 3 +==================================================================== + sqDFT output quantities +==================================================================== +Max. eigenvalue : 4.8946995662E+02 (Ha) +Min. occupation : 1.0941135132E-67 ==================================================================== Energy and force calculation ==================================================================== @@ -342,42 +392,47 @@ Self and correction energy : -7.6702284156E+02 (Ha) Fermi level : -9.9443032798E-01 (Ha) RMS force : 1.3258825629E+00 (Ha/Bohr) Maximum force : 2.0801594063E+00 (Ha/Bohr) -Time for force calculation : 6.342 (sec) +Time for force calculation : 6.227 (sec) Pressure : 4.1866618916E+04 (GPa) Maximum stress : 4.2095596081E+04 (GPa) -Time for stress calculation : 0.278 (sec) -MD step time : 24.827 (sec) +Time for stress calculation : 0.282 (sec) +MD step time : 24.681 (sec) ==================================================================== Energy and force calculation (MLFF #10) ==================================================================== -Free energy per atom : -6.0475207773E+01 (Ha/atom) -Total free energy : -9.6760332437E+02 (Ha) -RMS force : 8.1727840116E+00 (Ha/Bohr) -Maximum force : 1.3784382311E+01 (Ha/Bohr) -Pressure : 4.0386360542E+04 (GPa) -Maximum stress : 4.1633984083E+04 (GPa) -Pressure : 4.0386345733E+04 (GPa) +Free energy per atom : -6.0475207774E+01 (Ha/atom) +Total free energy : -9.6760332438E+02 (Ha) +RMS force : 8.1727840135E+00 (Ha/Bohr) +Maximum force : 1.3784382309E+01 (Ha/Bohr) +Pressure : 4.0386360546E+04 (GPa) +Maximum stress : 4.1633984085E+04 (GPa) +Pressure : 4.0386345737E+04 (GPa) MD step time : 0.015 (sec) ==================================================================== Energy and force calculation (MLFF #11) ==================================================================== Free energy per atom : -6.0347097576E+01 (Ha/atom) -Total free energy : -9.6555356121E+02 (Ha) -RMS force : 8.8377501185E+00 (Ha/Bohr) -Maximum force : 1.4929745182E+01 (Ha/Bohr) -Pressure : 3.9835258779E+04 (GPa) -Maximum stress : 4.1291887974E+04 (GPa) -Pressure : 3.9835244172E+04 (GPa) -MD step time : 0.013 (sec) +Total free energy : -9.6555356122E+02 (Ha) +RMS force : 8.8377501204E+00 (Ha/Bohr) +Maximum force : 1.4929745179E+01 (Ha/Bohr) +Pressure : 3.9835258784E+04 (GPa) +Maximum stress : 4.1291887977E+04 (GPa) +Pressure : 3.9835244177E+04 (GPa) +MD step time : 0.016 (sec) =================================================================== Self Consistent Field (SCF#12) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.0696679564E+01 6.241E-02 6.114 -2 -6.0695589212E+01 4.324E-02 6.108 -3 -6.0694557879E+01 1.062E-03 6.103 -4 -6.0694549955E+01 1.488E-04 6.101 +1 -6.0696679564E+01 6.241E-02 5.974 +2 -6.0695589212E+01 4.324E-02 5.967 +3 -6.0694557879E+01 1.062E-03 5.983 +4 -6.0694549955E+01 1.488E-04 5.965 Total number of SCF: 4 +==================================================================== + sqDFT output quantities +==================================================================== +Max. eigenvalue : 4.8971462780E+02 (Ha) +Min. occupation : 1.0080255937E-67 ==================================================================== Energy and force calculation ==================================================================== @@ -389,43 +444,48 @@ Self and correction energy : -7.6702313220E+02 (Ha) -Entropy*kb*T : -6.6239069252E+02 (Ha) Fermi level : -1.0092821955E+00 (Ha) RMS force : 1.7325789847E+00 (Ha/Bohr) -Maximum force : 2.8773390123E+00 (Ha/Bohr) -Time for force calculation : 6.163 (sec) +Maximum force : 2.8773390122E+00 (Ha/Bohr) +Time for force calculation : 6.222 (sec) Pressure : 4.2037478680E+04 (GPa) Maximum stress : 4.2400726514E+04 (GPa) -Time for stress calculation : 0.274 (sec) -MD step time : 31.063 (sec) +Time for stress calculation : 0.276 (sec) +MD step time : 30.587 (sec) ==================================================================== Energy and force calculation (MLFF #13) ==================================================================== -Free energy per atom : -6.0281326772E+01 (Ha/atom) -Total free energy : -9.6450122834E+02 (Ha) -RMS force : 8.5780875573E+00 (Ha/Bohr) -Maximum force : 1.5189457792E+01 (Ha/Bohr) -Pressure : 4.0484269983E+04 (GPa) -Maximum stress : 4.3223672484E+04 (GPa) -Pressure : 4.0484255139E+04 (GPa) -MD step time : 0.012 (sec) +Free energy per atom : -6.0281326774E+01 (Ha/atom) +Total free energy : -9.6450122839E+02 (Ha) +RMS force : 8.5780875420E+00 (Ha/Bohr) +Maximum force : 1.5189457764E+01 (Ha/Bohr) +Pressure : 4.0484270019E+04 (GPa) +Maximum stress : 4.3223672528E+04 (GPa) +Pressure : 4.0484255175E+04 (GPa) +MD step time : 0.014 (sec) ==================================================================== Energy and force calculation (MLFF #14) ==================================================================== -Free energy per atom : -6.0195923139E+01 (Ha/atom) -Total free energy : -9.6313477022E+02 (Ha) -RMS force : 8.9612838314E+00 (Ha/Bohr) -Maximum force : 1.5535898367E+01 (Ha/Bohr) -Pressure : 4.0173461919E+04 (GPa) -Maximum stress : 4.3222711279E+04 (GPa) -Pressure : 4.0173447188E+04 (GPa) -MD step time : 0.012 (sec) +Free energy per atom : -6.0195923142E+01 (Ha/atom) +Total free energy : -9.6313477027E+02 (Ha) +RMS force : 8.9612838108E+00 (Ha/Bohr) +Maximum force : 1.5535898339E+01 (Ha/Bohr) +Pressure : 4.0173461962E+04 (GPa) +Maximum stress : 4.3222711332E+04 (GPa) +Pressure : 4.0173447232E+04 (GPa) +MD step time : 0.014 (sec) =================================================================== Self Consistent Field (SCF#15) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.0543111980E+01 6.196E-02 5.946 -2 -6.0542008131E+01 4.294E-02 5.977 -3 -6.0540976150E+01 1.080E-03 5.946 -4 -6.0540974654E+01 1.630E-04 5.930 +1 -6.0543111980E+01 6.196E-02 6.277 +2 -6.0542008131E+01 4.294E-02 6.267 +3 -6.0540976150E+01 1.080E-03 6.268 +4 -6.0540974654E+01 1.630E-04 6.264 Total number of SCF: 4 +==================================================================== + sqDFT output quantities +==================================================================== +Max. eigenvalue : 4.8987187494E+02 (Ha) +Min. occupation : 9.5450435720E-68 ==================================================================== Energy and force calculation ==================================================================== @@ -437,87 +497,92 @@ Self and correction energy : -7.6702312286E+02 (Ha) -Entropy*kb*T : -6.6117195718E+02 (Ha) Fermi level : -1.0248056267E+00 (Ha) RMS force : 2.1959236795E+00 (Ha/Bohr) -Maximum force : 4.0600405478E+00 (Ha/Bohr) -Time for force calculation : 6.186 (sec) +Maximum force : 4.0600405468E+00 (Ha/Bohr) +Time for force calculation : 6.425 (sec) Pressure : 4.2243031158E+04 (GPa) Maximum stress : 4.2882776098E+04 (GPa) -Time for stress calculation : 0.268 (sec) -MD step time : 30.447 (sec) +Time for stress calculation : 0.275 (sec) +MD step time : 31.970 (sec) ==================================================================== Energy and force calculation (MLFF #16) ==================================================================== Free energy per atom : -6.0078020782E+01 (Ha/atom) Total free energy : -9.6124833251E+02 (Ha) -RMS force : 1.0579096459E+01 (Ha/Bohr) +RMS force : 1.0579096460E+01 (Ha/Bohr) Maximum force : 1.6812598773E+01 (Ha/Bohr) -Pressure : 3.9770730808E+04 (GPa) -Maximum stress : 4.2516140567E+04 (GPa) -Pressure : 3.9770716225E+04 (GPa) -MD step time : 0.013 (sec) +Pressure : 3.9770730807E+04 (GPa) +Maximum stress : 4.2516140565E+04 (GPa) +Pressure : 3.9770716224E+04 (GPa) +MD step time : 0.014 (sec) ==================================================================== Energy and force calculation (MLFF #17) ==================================================================== Free energy per atom : -6.0044888274E+01 (Ha/atom) Total free energy : -9.6071821238E+02 (Ha) -RMS force : 1.0826093729E+01 (Ha/Bohr) +RMS force : 1.0826093730E+01 (Ha/Bohr) Maximum force : 1.6984170261E+01 (Ha/Bohr) -Pressure : 3.9529890532E+04 (GPa) -Maximum stress : 4.2372887772E+04 (GPa) -Pressure : 3.9529876037E+04 (GPa) -MD step time : 0.036 (sec) +Pressure : 3.9529890530E+04 (GPa) +Maximum stress : 4.2372887769E+04 (GPa) +Pressure : 3.9529876035E+04 (GPa) +MD step time : 0.014 (sec) ==================================================================== Energy and force calculation (MLFF #18) ==================================================================== -Free energy per atom : -6.0039792858E+01 (Ha/atom) +Free energy per atom : -6.0039792859E+01 (Ha/atom) Total free energy : -9.6063668574E+02 (Ha) RMS force : 1.0968371749E+01 (Ha/Bohr) -Maximum force : 1.6986513791E+01 (Ha/Bohr) -Pressure : 3.9370851634E+04 (GPa) -Maximum stress : 4.2246515812E+04 (GPa) -Pressure : 3.9370837198E+04 (GPa) -MD step time : 0.025 (sec) +Maximum force : 1.6986513792E+01 (Ha/Bohr) +Pressure : 3.9370851631E+04 (GPa) +Maximum stress : 4.2246515809E+04 (GPa) +Pressure : 3.9370837195E+04 (GPa) +MD step time : 0.014 (sec) ==================================================================== Energy and force calculation (MLFF #19) ==================================================================== Free energy per atom : -6.0063063290E+01 (Ha/atom) -Total free energy : -9.6100901263E+02 (Ha) -RMS force : 1.1006880730E+01 (Ha/Bohr) +Total free energy : -9.6100901264E+02 (Ha) +RMS force : 1.1006880731E+01 (Ha/Bohr) Maximum force : 1.6833925530E+01 (Ha/Bohr) -Pressure : 3.9305080119E+04 (GPa) -Maximum stress : 4.2144381121E+04 (GPa) -Pressure : 3.9305065707E+04 (GPa) -MD step time : 0.012 (sec) +Pressure : 3.9305080116E+04 (GPa) +Maximum stress : 4.2144381116E+04 (GPa) +Pressure : 3.9305065704E+04 (GPa) +MD step time : 0.014 (sec) =================================================================== Self Consistent Field (SCF#20) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.0276237774E+01 9.407E-02 6.250 -2 -6.0275579364E+01 6.527E-02 6.239 -3 -6.0273949721E+01 2.348E-03 6.282 -4 -6.0273939255E+01 7.367E-04 6.236 -5 -6.0273928781E+01 1.817E-04 6.237 +1 -6.0276237774E+01 9.407E-02 6.587 +2 -6.0275579364E+01 6.527E-02 6.220 +3 -6.0273949721E+01 2.348E-03 6.234 +4 -6.0273939255E+01 7.367E-04 6.216 +5 -6.0273928781E+01 1.817E-04 6.225 Total number of SCF: 5 +==================================================================== + sqDFT output quantities +==================================================================== +Max. eigenvalue : 4.8992861445E+02 (Ha) +Min. occupation : 9.3144296059E-68 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -6.0273928781E+01 (Ha/atom) Total free energy : -9.6438286050E+02 (Ha) -Band structure energy : 8.5226479066E+01 (Ha) +Band structure energy : 8.5226479064E+01 (Ha) Exchange correlation energy : -9.0268765942E+01 (Ha) Self and correction energy : -7.6702300119E+02 (Ha) -Entropy*kb*T : -6.5937287394E+02 (Ha) Fermi level : -1.0455176326E+00 (Ha) -RMS force : 3.1755137549E+00 (Ha/Bohr) -Maximum force : 7.0468431223E+00 (Ha/Bohr) -Time for force calculation : 6.277 (sec) +RMS force : 3.1755137555E+00 (Ha/Bohr) +Maximum force : 7.0468431159E+00 (Ha/Bohr) +Time for force calculation : 6.338 (sec) Pressure : 4.2624473799E+04 (GPa) Maximum stress : 4.4205449691E+04 (GPa) -Time for stress calculation : 0.271 (sec) -MD step time : 37.991 (sec) +Time for stress calculation : 0.270 (sec) +MD step time : 38.290 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 348.134 sec +Total walltime : 355.312 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/ofdft/Al4_MD_OFDFT/Al_goodwin.psp8 b/tests/ofdft/Al4_MD_OFDFT/Al_goodwin.psp8 new file mode 100644 index 00000000..4f9c3025 --- /dev/null +++ b/tests/ofdft/Al4_MD_OFDFT/Al_goodwin.psp8 @@ -0,0 +1,22062 @@ +Al ONCVPSP-4.0.1 r_core= 2.40380 2.40380 2.66112 + 13.0000 3.0000 200425 zatom,zion,pspd + 8 2 0 0 11000 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 10.99900000 0.00000000 0.00000000 rchrg fchrg qchrg + 0 0 0 0 0 nproj + 1 1 extension_switch + 0 + 1 0.0000000000000E+00 5.8494554913600E-01 + 2 1.0000000000000E-03 5.8494554913600E-01 + 3 2.0000000000000E-03 5.8493814409600E-01 + 4 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1.0981000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10983 1.0982000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10984 1.0983000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10985 1.0984000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10986 1.0985000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10987 1.0986000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10988 1.0987000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10989 1.0988000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10990 1.0989000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10991 1.0990000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10992 1.0991000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10993 1.0992000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10994 1.0993000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10995 1.0994000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10996 1.0995000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10997 1.0996000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10998 1.0997000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10999 1.0998000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +11000 1.0999000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 + + + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 4.0.1 06/04/2019 +# +#While it is not required under the terms of the GNU GPL, it is +#suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +#in any publication utilizing these pseudopotentials. +# +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Al 13.00 3 2 3 psp8 +# +# n l f + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 0 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.40000 0.00000 4 8 4.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.40000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.75000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact + 0 0.00000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -2.00 2.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.0000 0.0100 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + diff --git a/tests/ofdft/Al4_MD_OFDFT/high_accuracy/Al4_MD_OFDFT.inpt b/tests/ofdft/Al4_MD_OFDFT/high_accuracy/Al4_MD_OFDFT.inpt new file mode 100644 index 00000000..ed6570e3 --- /dev/null +++ b/tests/ofdft/Al4_MD_OFDFT/high_accuracy/Al4_MD_OFDFT.inpt @@ -0,0 +1,23 @@ +# nprocs: 4 + +# Test: Al # +CELL: 8 8 8 +MESH_SPACING: 0.2 +FD_ORDER: 6 +BC: P P P +EXCHANGE_CORRELATION: LDA_PZ + +TOL_PSEUDOCHARGE: 1.00E-08 +TOL_POISSON: 1.00E-8 + +OFDFT_FLAG: 1 +TOL_OFDFT: 1E-4 +OFDFT_LAMBDA: 0.2 + +MD_FLAG: 1 +MD_METHOD: NVE +MD_TIMESTEP: 1 +MD_NSTEP: 5 +ION_TEMP: 315.773 +PRINT_RESTART_FQ: 5 +RESTART_FLAG: 0 \ No newline at end of file diff --git a/tests/ofdft/Al4_MD_OFDFT/high_accuracy/Al4_MD_OFDFT.ion b/tests/ofdft/Al4_MD_OFDFT/high_accuracy/Al4_MD_OFDFT.ion new file mode 100644 index 00000000..4e767240 --- /dev/null +++ b/tests/ofdft/Al4_MD_OFDFT/high_accuracy/Al4_MD_OFDFT.ion @@ -0,0 +1,26 @@ +#========================= +# format of ion file +#========================= +# ATOM_TYPE: +# N_TYPE_ATOM: +# COORD: +# +# ... +# RELAX: +# +# ... + + +# Reminder: when changing number of atoms, change the RELAX flags accordingly +# as well. + +ATOM_TYPE: Al # atom type followed with valence charge +N_TYPE_ATOM: 4 # number of atoms of this type +PSEUDO_POT: ../Al_goodwin.psp8 +COORD: # coordinates follows + 0 0 0 + 4 0 4 + 0 4 4 + 4 4 0 + + diff --git a/tests/ofdft/Al4_MD_OFDFT/high_accuracy/Al4_MD_OFDFT.refaimd b/tests/ofdft/Al4_MD_OFDFT/high_accuracy/Al4_MD_OFDFT.refaimd new file mode 100644 index 00000000..657bf683 --- /dev/null +++ b/tests/ofdft/Al4_MD_OFDFT/high_accuracy/Al4_MD_OFDFT.refaimd @@ -0,0 +1,161 @@ +:Description: + +:Desc_R: Atom positions in Cartesian coordinates. Unit=Bohr +:Desc_V: Atomic velocities in Cartesian coordinates. Unit=Bohr/atu + where atu is the atomic unit of time, hbar/Ha +:Desc_F: Atomic forces in Cartesian coordinates. Unit=Ha/Bohr +:Desc_MDTM: MD time. Unit=second +:Desc_TEL: Electronic temperature. Unit=Kelvin +:Desc_TIO: Ionic temperature. Unit=Kelvin +:Desc_TEN: Total energy. TEN = KEN + FEN. Unit=Ha/atom +:Desc_KEN: Ionic kinetic energy. Unit=Ha/atom +:Desc_KENIG: Kinetic energy: 3/2 N k T of ideal gas at temperature T = TIO. Unit=Ha/atom + where N = number of particles, k = Boltzmann constant +:Desc_FEN: Free energy F = U - TS. FEN = UEN + TSEN. Unit=Ha/atom +:Desc_UEN: Internal energy. Unit=Ha/atom +:Desc_TSEN: Electronic entropic contribution -TS to free energy F = U - TS. Unit=Ha/atom +:Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu +:Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu +:Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr + + +:MDSTEP: 1 +:MDTM: 0.63 +:TWIST: 0 +:TEL: 315.773 +:TIO: 315.773 +:TEN: -2.2119551137E+00 +:KEN: 1.1249927863E-03 +:KENIG: 1.4999903817E-03 +:FEN: -2.2130801065E+00 +:UEN: -2.2130801065E+00 +:TSEN: 0.0000000000E+00 +:R: + 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 4.0000000000E+00 0.0000000000E+00 4.0000000000E+00 + 0.0000000000E+00 4.0000000000E+00 4.0000000000E+00 + 4.0000000000E+00 4.0000000000E+00 0.0000000000E+00 +:V: + -2.8286555122E-05 2.1446426549E-04 1.1883929775E-04 + -1.4822801188E-05 -4.3429004308E-05 1.4268250011E-04 + 1.7023500707E-04 -1.3403961010E-04 -1.0920879831E-04 + -1.2712565076E-04 -3.6995651076E-05 -1.5231299954E-04 +:F: + -1.4754308886E-12 -4.3100860270E-12 -5.7332513303E-12 + 2.8450020118E-12 4.4555323854E-12 2.4004778200E-13 + 2.1465607070E-12 4.4074433841E-12 4.0059342562E-12 + -3.5161318301E-12 -4.5528897425E-12 1.4872692921E-12 +:MIND: +Al - Al: 5.6568542495E+00 +:MDSTEP: 2 +:MDTM: 0.37 +:TWIST: 0 +:TEL: 315.773 +:TIO: 315.222317130048 +:TEN: -2.2119552609E+00 +:KEN: 1.1230308888E-03 +:KENIG: 1.4973745184E-03 +:FEN: -2.2130782918E+00 +:UEN: -2.2130782918E+00 +:TSEN: 0.0000000000E+00 +:R: + 7.9988305950E+00 8.8662472667E-03 4.9129797752E-03 + 3.9993872050E+00 7.9982045853E+00 4.0058986905E+00 + 7.0377489822E-03 3.9944586184E+00 3.9954851583E+00 + 3.9947444510E+00 3.9984705490E+00 7.9937031714E+00 +:V: + -2.8330361719E-05 2.1425430080E-04 1.1877868670E-04 + -1.4751733346E-05 -4.3475872369E-05 1.4257771660E-04 + 1.7006565782E-04 -1.3388050706E-04 -1.0915427845E-04 + -1.2698356276E-04 -3.6897921372E-05 -1.5220212486E-04 +:F: + -1.0423448358E-04 -4.9959509490E-04 -1.4421940555E-04 + 1.6910055378E-04 -1.1151901247E-04 -2.4932441767E-04 + -4.0295372340E-04 3.7857366313E-04 1.2972589783E-04 + 3.3808765321E-04 2.3254044423E-04 2.6381792539E-04 +:MIND: +Al - Al: 5.6469078368E+00 +:MDSTEP: 3 +:MDTM: 0.39 +:TWIST: 0 +:TEL: 315.773 +:TIO: 313.661365093489 +:TEN: -2.2119553534E+00 +:KEN: 1.1174697427E-03 +:KENIG: 1.4899596570E-03 +:FEN: -2.2130728232E+00 +:UEN: -2.2130728232E+00 +:TSEN: 0.0000000000E+00 +:R: + 7.9976575679E+00 1.7715134076E-02 9.8209480624E-03 + 3.9987802862E+00 7.9964052955E+00 4.0117887172E+00 + 1.4061495704E-02 3.9889303920E+00 3.9909748244E+00 + 3.9895006502E+00 3.9969491785E+00 7.9874155103E+00 +:V: + -2.8454064405E-05 2.1365818712E-04 1.1860602815E-04 + -1.4550517112E-05 -4.3608058248E-05 1.4227990059E-04 + 1.6958492005E-04 -1.3342906501E-04 -1.0899894835E-04 + -1.2658033853E-04 -3.6621063861E-05 -1.5188698039E-04 +:F: + -1.9010670306E-04 -9.1881232474E-04 -2.6660855399E-04 + 3.0967825904E-04 -2.0300729025E-04 -4.5930627554E-04 + -7.4092545583E-04 6.9559854662E-04 2.3987032637E-04 + 6.2135389985E-04 4.2622106838E-04 4.8604450317E-04 +:MIND: +Al - Al: 5.6369955586E+00 +:MDSTEP: 4 +:MDTM: 0.28 +:TWIST: 0 +:TEL: 315.773 +:TIO: 311.166240484656 +:TEN: -2.2119551187E+00 +:KEN: 1.1085804546E-03 +:KENIG: 1.4781072728E-03 +:FEN: -2.2130636991E+00 +:UEN: -2.2130636991E+00 +:TSEN: 0.0000000000E+00 +:R: + 7.9964779348E+00 2.6532093027E-02 1.4719651955E-02 + 3.9981841283E+00 7.9945989513E+00 4.0176627835E+00 + 2.1059495966E-02 3.9834263369E+00 3.9864728259E+00 + 3.9842784409E+00 3.9954426188E+00 7.9811447387E+00 +:V: + -2.8646303768E-05 2.1270260700E-04 1.1832386914E-04 + -1.4232519776E-05 -4.3813851870E-05 1.4180265462E-04 + 1.6881530070E-04 -1.3270677485E-04 -1.0874538655E-04 + -1.2593647715E-04 -3.6181980282E-05 -1.5138113721E-04 +:F: + -2.6731232512E-04 -1.3549183126E-03 -4.0476747991E-04 + 4.4697235503E-04 -2.8666307255E-04 -6.7626442443E-04 + -1.0903255977E-03 1.0230362814E-03 3.6346080655E-04 + 9.1066556780E-04 6.1854510372E-04 7.1757109780E-04 +:MIND: +Al - Al: 5.6271353714E+00 +:MDSTEP: 5 +:MDTM: 0.35 +:TWIST: 0 +:TEL: 315.773 +:TIO: 307.703080712958 +:TEN: -2.2119548163E+00 +:KEN: 1.0962423834E-03 +:KENIG: 1.4616565112E-03 +:FEN: -2.2130510587E+00 +:UEN: -2.2130510587E+00 +:TSEN: 0.0000000000E+00 +:R: + 7.9952890128E+00 3.5301969848E-02 1.9604290560E-02 + 3.9976035023E+00 7.9927826458E+00 4.0235133502E+00 + 2.8019608446E-02 3.9779578313E+00 3.9819834572E+00 + 3.9790878764E+00 3.9939575530E+00 7.9748989020E+00 +:V: + -2.8917022199E-05 2.1136815742E-04 1.1793135005E-04 + -1.3787584001E-05 -4.4102298254E-05 1.4113595945E-04 + 1.6774124886E-04 -1.3169800848E-04 -1.0839202596E-04 + -1.2503664266E-04 -3.5567850681E-05 -1.5067528354E-04 +:F: + -3.7684170924E-04 -1.8203035532E-03 -5.2920199914E-04 + 6.1171867642E-04 -3.9967328451E-04 -9.1008630208E-04 + -1.4652995322E-03 1.3772469941E-03 4.7733398639E-04 + 1.2304225650E-03 8.4272984369E-04 9.6195431483E-04 +:MIND: +Al - Al: 5.6173454762E+00 diff --git a/tests/ofdft/Al4_MD_OFDFT/high_accuracy/Al4_MD_OFDFT.refout b/tests/ofdft/Al4_MD_OFDFT/high_accuracy/Al4_MD_OFDFT.refout new file mode 100644 index 00000000..02266aa1 --- /dev/null +++ b/tests/ofdft/Al4_MD_OFDFT/high_accuracy/Al4_MD_OFDFT.refout @@ -0,0 +1,252 @@ +*************************************************************************** +* SPARC (version June 24, 2024) * +* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Start time: Mon Jun 24 15:44:17 2024 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 8 8 8 +LATVEC: +1.000000000000000 0.000000000000000 0.000000000000000 +0.000000000000000 1.000000000000000 0.000000000000000 +0.000000000000000 0.000000000000000 1.000000000000000 +FD_GRID: 40 40 40 +FD_ORDER: 6 +BC: P P P +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +SPIN_TYP: 0 +ELEC_TEMP_TYPE: Fermi-Dirac +ELEC_TEMP: 315.773 +EXCHANGE_CORRELATION: LDA_PZ +OFDFT_FLAG: 1 +TOL_OFDFT: 1.00E-04 +OFDFT_LAMBDA: 0.2 +CALC_STRESS: 0 +CALC_PRES: 0 +TWTIME: 1E+09 +MD_FLAG: 1 +MD_METHOD: NVE +MD_TIMESTEP: 1 +MD_NSTEP: 5 +ION_VEL_DSTR: 2 +ION_VEL_DSTR_RAND: 0 +ION_TEMP: 315.773 +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 3.12E-04 +POISSON_SOLVER: AAR +TOL_POISSON: 1.00E-08 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-08 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +TOL_PRECOND: 4.00E-05 +PRECOND_KERKER_KTF: 1 +PRECOND_KERKER_THRESH: 0.1 +MIXING_PARAMETER: 0.3 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART: 0 +REFERENCE_CUTOFF: 0.5 +RHO_TRIGGER: 4 +NUM_CHEFSI: 1 +FIX_RAND: 0 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_MDOUT: 1 +PRINT_VELS: 1 +PRINT_RESTART: 1 +PRINT_RESTART_FQ: 5 +PRINT_ENERGY_DENSITY: 0 +OUTPUT_FILE: Al4_MD_OFDFT/temp_run/Al4_MD_OFDFT +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +8.000000000000000 0.000000000000000 0.000000000000000 +0.000000000000000 8.000000000000000 0.000000000000000 +0.000000000000000 0.000000000000000 8.000000000000000 +Volume: 5.1200000000E+02 (Bohr^3) +Density: 2.1079326953E-01 (amu/Bohr^3), 2.3621226209E+00 (g/cc) +*************************************************************************** + Parallelization +*************************************************************************** +NP_DOMAIN_PHI_PARAL: 4 4 6 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 96 +Mesh spacing : 0.2 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : Al4_MD_OFDFT/temp_run/Al4_MD_OFDFT.out +MD output printed to : Al4_MD_OFDFT/temp_run/Al4_MD_OFDFT.aimd +Total number of atom types : 1 +Total number of atoms : 4 +Total number of electrons : 12 +Atom type 1 (valence electrons) : Al 3 +Pseudopotential : Al4_MD_OFDFT/Al_goodwin.psp8 +Atomic mass : 26.9815385 +Pseudocharge radii of atom type 1 : 9.80 9.80 9.80 (x, y, z dir) +Number of atoms of type 1 : 4 +Estimated total memory usage : 21.50 MB +Estimated memory per processor : 229.32 kB +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#1) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.2098138457E+00 2.639E-02 0.076 +2 -2.2107354834E+00 1.702E-02 0.043 +3 -2.2116169328E+00 1.588E-02 0.026 +4 -2.2120969677E+00 1.261E-02 0.027 +5 -2.2126227476E+00 1.327E-02 0.023 +6 -2.2129355953E+00 6.915E-03 0.030 +7 -2.2130100763E+00 3.988E-03 0.030 +8 -2.2130439164E+00 2.834E-03 0.029 +9 -2.2130582963E+00 1.669E-03 0.032 +10 -2.2130653032E+00 1.746E-03 0.024 +11 -2.2130736573E+00 1.412E-03 0.018 +12 -2.2130772291E+00 8.599E-04 0.023 +13 -2.2130787347E+00 5.860E-04 0.024 +14 -2.2130793538E+00 3.912E-04 0.025 +15 -2.2130796792E+00 3.000E-04 0.024 +16 -2.2130798713E+00 2.463E-04 0.026 +17 -2.2130799595E+00 1.829E-04 0.030 +18 -2.2130800308E+00 1.712E-04 0.030 +19 -2.2130800737E+00 1.330E-04 0.027 +20 -2.2130801065E+00 9.640E-05 0.018 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2130801065E+00 (Ha/atom) +Total free energy : -8.8523204259E+00 (Ha) +Kinetic energy : 3.3037404097E+00 (Ha) +Exchange correlation energy : -3.1454560756E+00 (Ha) +Self and correction energy : -1.6404175033E+01 (Ha) +RMS force : 6.2218284342E-12 (Ha/Bohr) +Maximum force : 7.3228347437E-12 (Ha/Bohr) +Time for force calculation : 0.005 (sec) +MD step time : 0.630 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#1) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.2130733314E+00 1.738E-03 0.048 +2 -2.2130760358E+00 4.837E-04 0.028 +3 -2.2130764303E+00 3.720E-04 0.031 +4 -2.2130769564E+00 4.261E-04 0.032 +5 -2.2130774693E+00 4.400E-04 0.030 +6 -2.2130779220E+00 3.055E-04 0.029 +7 -2.2130780846E+00 2.082E-04 0.040 +8 -2.2130781935E+00 1.812E-04 0.033 +9 -2.2130782565E+00 1.240E-04 0.037 +10 -2.2130782920E+00 9.988E-05 0.037 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2130782918E+00 (Ha/atom) +Total free energy : -8.8523131672E+00 (Ha) +Kinetic energy : 3.3035636505E+00 (Ha) +Exchange correlation energy : -3.1454156181E+00 (Ha) +Self and correction energy : -1.6404163786E+01 (Ha) +RMS force : 4.7682865081E-04 (Ha/Bohr) +Maximum force : 5.6790714927E-04 (Ha/Bohr) +Time for force calculation : 0.005 (sec) +MD step time : 0.372 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#1) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.2130672174E+00 1.893E-03 0.034 +2 -2.2130702546E+00 4.964E-04 0.031 +3 -2.2130707015E+00 3.880E-04 0.033 +4 -2.2130712733E+00 4.969E-04 0.030 +5 -2.2130719378E+00 4.445E-04 0.032 +6 -2.2130723459E+00 3.248E-04 0.033 +7 -2.2130725706E+00 2.266E-04 0.032 +8 -2.2130726832E+00 1.870E-04 0.034 +9 -2.2130727590E+00 1.399E-04 0.035 +10 -2.2130727956E+00 1.067E-04 0.033 +11 -2.2130728231E+00 7.211E-05 0.029 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2130728232E+00 (Ha/atom) +Total free energy : -8.8522912927E+00 (Ha) +Kinetic energy : 3.3035977073E+00 (Ha) +Exchange correlation energy : -3.1454297159E+00 (Ha) +Self and correction energy : -1.6404130288E+01 (Ha) +RMS force : 8.7656308932E-04 (Ha/Bohr) +Maximum force : 1.0442057473E-03 (Ha/Bohr) +Time for force calculation : 0.009 (sec) +MD step time : 0.387 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#1) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.2130615394E+00 1.083E-03 0.032 +2 -2.2130629051E+00 5.621E-04 0.027 +3 -2.2130634306E+00 2.507E-04 0.027 +4 -2.2130635603E+00 1.898E-04 0.028 +5 -2.2130636264E+00 1.299E-04 0.034 +6 -2.2130636651E+00 1.058E-04 0.029 +7 -2.2130636869E+00 1.037E-04 0.039 +8 -2.2130636992E+00 8.319E-05 0.038 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2130636991E+00 (Ha/atom) +Total free energy : -8.8522547965E+00 (Ha) +Kinetic energy : 3.3038208032E+00 (Ha) +Exchange correlation energy : -3.1454958489E+00 (Ha) +Self and correction energy : -1.6404074512E+01 (Ha) +RMS force : 1.2879276142E-03 (Ha/Bohr) +Maximum force : 1.5386737471E-03 (Ha/Bohr) +Time for force calculation : 0.009 (sec) +MD step time : 0.281 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#1) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.2130495430E+00 8.120E-04 0.032 +2 -2.2130503179E+00 4.168E-04 0.026 +3 -2.2130506162E+00 2.123E-04 0.030 +4 -2.2130507242E+00 1.988E-04 0.029 +5 -2.2130508118E+00 1.613E-04 0.034 +6 -2.2130508878E+00 1.658E-04 0.032 +7 -2.2130509502E+00 1.484E-04 0.035 +8 -2.2130510038E+00 1.331E-04 0.031 +9 -2.2130510355E+00 1.025E-04 0.037 +10 -2.2130510600E+00 7.011E-05 0.037 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2130510587E+00 (Ha/atom) +Total free energy : -8.8522042347E+00 (Ha) +Kinetic energy : 3.3038531395E+00 (Ha) +Exchange correlation energy : -3.1455209670E+00 (Ha) +Self and correction energy : -1.6403996749E+01 (Ha) +RMS force : 1.7353492825E-03 (Ha/Bohr) +Maximum force : 2.0668235862E-03 (Ha/Bohr) +Time for force calculation : 0.009 (sec) +MD step time : 0.356 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 2.125 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * +*************************************************************************** + diff --git a/tests/ofdft/Al4_MD_OFDFT/high_accuracy/output.sparc b/tests/ofdft/Al4_MD_OFDFT/high_accuracy/output.sparc new file mode 100644 index 00000000..88f256ea --- /dev/null +++ b/tests/ofdft/Al4_MD_OFDFT/high_accuracy/output.sparc @@ -0,0 +1,21 @@ +--------------------------------------- +Begin PBS Prologue Wed Oct 27 11:07:40 EDT 2021 +Job ID: 7039991.sched-hive.pace.gatech.edu +User ID: skumar416 +Job name: testing_suite +Queue: hive-interact +End PBS Prologue Wed Oct 27 11:07:40 EDT 2021 +--------------------------------------- +/storage/hive/scratch/5/skumar416/00merge_dev_sparc_10272021/tests_LHQ/Al4_MD_OFDFT/temp_run +--------------------------------------- +Begin PBS Epilogue Wed Oct 27 11:07:42 EDT 2021 +Job ID: 7039991.sched-hive.pace.gatech.edu +User ID: skumar416 +Job name: testing_suite +Resources: nodes=1:ppn=24,pmem=7gb,walltime=01:00:00,neednodes=1:ppn=24 +Rsrc Used: cput=00:00:03,vmem=0kb,walltime=00:00:01,mem=0kb,energy_used=0 +Queue: hive-interact +Nodes: +atl1-1-01-017-3-r.pace.gatech.edu +End PBS Epilogue Wed Oct 27 11:07:42 EDT 2021 +--------------------------------------- diff --git a/tests/ofdft/Al4_MD_OFDFT/standard/Al4_MD_OFDFT.inpt b/tests/ofdft/Al4_MD_OFDFT/standard/Al4_MD_OFDFT.inpt new file mode 100644 index 00000000..19a44921 --- /dev/null +++ b/tests/ofdft/Al4_MD_OFDFT/standard/Al4_MD_OFDFT.inpt @@ -0,0 +1,23 @@ +# nprocs: 4 + +# Test: Al # +CELL: 8 8 8 +MESH_SPACING: 0.4 +FD_ORDER: 6 +BC: P P P +EXCHANGE_CORRELATION: LDA_PZ + +TOL_PSEUDOCHARGE: 1.00E-08 +TOL_POISSON: 1.00E-8 + +OFDFT_FLAG: 1 +TOL_OFDFT: 1E-4 +OFDFT_LAMBDA: 0.2 + +MD_FLAG: 1 +MD_METHOD: NVE +MD_TIMESTEP: 1 +MD_NSTEP: 5 +ION_TEMP: 315.773 +PRINT_RESTART_FQ: 5 +RESTART_FLAG: 0 \ No newline at end of file diff --git a/tests/ofdft/Al4_MD_OFDFT/standard/Al4_MD_OFDFT.ion b/tests/ofdft/Al4_MD_OFDFT/standard/Al4_MD_OFDFT.ion new file mode 100644 index 00000000..4e767240 --- /dev/null +++ b/tests/ofdft/Al4_MD_OFDFT/standard/Al4_MD_OFDFT.ion @@ -0,0 +1,26 @@ +#========================= +# format of ion file +#========================= +# ATOM_TYPE: +# N_TYPE_ATOM: +# COORD: +# +# ... +# RELAX: +# +# ... + + +# Reminder: when changing number of atoms, change the RELAX flags accordingly +# as well. + +ATOM_TYPE: Al # atom type followed with valence charge +N_TYPE_ATOM: 4 # number of atoms of this type +PSEUDO_POT: ../Al_goodwin.psp8 +COORD: # coordinates follows + 0 0 0 + 4 0 4 + 0 4 4 + 4 4 0 + + diff --git a/tests/ofdft/Al4_MD_OFDFT/standard/Al4_MD_OFDFT.refaimd b/tests/ofdft/Al4_MD_OFDFT/standard/Al4_MD_OFDFT.refaimd new file mode 100644 index 00000000..04448512 --- /dev/null +++ b/tests/ofdft/Al4_MD_OFDFT/standard/Al4_MD_OFDFT.refaimd @@ -0,0 +1,161 @@ +:Description: + +:Desc_R: Atom positions in Cartesian coordinates. Unit=Bohr +:Desc_V: Atomic velocities in Cartesian coordinates. Unit=Bohr/atu + where atu is the atomic unit of time, hbar/Ha +:Desc_F: Atomic forces in Cartesian coordinates. Unit=Ha/Bohr +:Desc_MDTM: MD time. Unit=second +:Desc_TEL: Electronic temperature. Unit=Kelvin +:Desc_TIO: Ionic temperature. Unit=Kelvin +:Desc_TEN: Total energy. TEN = KEN + FEN. Unit=Ha/atom +:Desc_KEN: Ionic kinetic energy. Unit=Ha/atom +:Desc_KENIG: Kinetic energy: 3/2 N k T of ideal gas at temperature T = TIO. Unit=Ha/atom + where N = number of particles, k = Boltzmann constant +:Desc_FEN: Free energy F = U - TS. FEN = UEN + TSEN. Unit=Ha/atom +:Desc_UEN: Internal energy. Unit=Ha/atom +:Desc_TSEN: Electronic entropic contribution -TS to free energy F = U - TS. Unit=Ha/atom +:Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu +:Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu +:Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr + + +:MDSTEP: 1 +:MDTM: 0.13 +:TWIST: 0 +:TEL: 315.773 +:TIO: 315.773 +:TEN: -2.2120141658E+00 +:KEN: 1.1249927863E-03 +:KENIG: 1.4999903817E-03 +:FEN: -2.2131391586E+00 +:UEN: -2.2131391586E+00 +:TSEN: 0.0000000000E+00 +:R: + 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 4.0000000000E+00 0.0000000000E+00 4.0000000000E+00 + 0.0000000000E+00 4.0000000000E+00 4.0000000000E+00 + 4.0000000000E+00 4.0000000000E+00 0.0000000000E+00 +:V: + -2.8286555122E-05 2.1446426549E-04 1.1883929775E-04 + -1.4822801188E-05 -4.3429004308E-05 1.4268250011E-04 + 1.7023500707E-04 -1.3403961010E-04 -1.0920879831E-04 + -1.2712565076E-04 -3.6995651076E-05 -1.5231299954E-04 +:F: + 1.0929833427E-12 -1.0298284686E-11 4.6082998528E-12 + 3.5748175253E-12 1.5144596623E-11 1.7900222971E-11 + -4.9783822897E-12 1.8864787879E-11 1.3687662115E-13 + 3.1058142169E-13 -2.3711099815E-11 -2.2645399445E-11 +:MIND: +Al - Al: 5.6568542495E+00 +:MDSTEP: 2 +:MDTM: 0.07 +:TWIST: 0 +:TEL: 315.773 +:TIO: 315.065618136452 +:TEN: -2.2120149165E+00 +:KEN: 1.1224726231E-03 +:KENIG: 1.4966301641E-03 +:FEN: -2.2131373892E+00 +:UEN: -2.2131373892E+00 +:TSEN: 0.0000000000E+00 +:R: + 7.9988305950E+00 8.8662472666E-03 4.9129797753E-03 + 3.9993872050E+00 7.9982045853E+00 4.0058986905E+00 + 7.0377489821E-03 3.9944586184E+00 3.9954851583E+00 + 3.9947444510E+00 3.9984705490E+00 7.9937031714E+00 +:V: + -2.8335077213E-05 2.1419710974E-04 1.1875655172E-04 + -1.4738084114E-05 -4.3479616021E-05 1.4254565135E-04 + 1.7001979955E-04 -1.3383998402E-04 -1.0913413962E-04 + -1.2694663822E-04 -3.6877509700E-05 -1.5216806346E-04 +:F: + -1.1545464798E-04 -6.3567689397E-04 -1.9688791222E-04 + 2.0157786709E-04 -1.2042675924E-04 -3.2562128872E-04 + -5.1207001402E-04 4.7499515912E-04 1.7764472947E-04 + 4.2594679491E-04 2.8110849409E-04 3.4486447148E-04 +:MIND: +Al - Al: 5.6469078368E+00 +:MDSTEP: 3 +:MDTM: 0.05 +:TWIST: 0 +:TEL: 315.773 +:TIO: 313.127157734471 +:TEN: -2.2120163136E+00 +:KEN: 1.1155665419E-03 +:KENIG: 1.4874220559E-03 +:FEN: -2.2131318801E+00 +:UEN: -2.2131318801E+00 +:TSEN: 0.0000000000E+00 +:R: + 7.9976571780E+00 1.7710405362E-02 9.8191178820E-03 + 3.9987814147E+00 7.9964049859E+00 4.0117860660E+00 + 1.4057704015E-02 3.9889337425E+00 3.9909764896E+00 + 3.9895037033E+00 3.9969508662E+00 7.9874183266E+00 +:V: + -2.8469888733E-05 2.1346271170E-04 1.1853014310E-04 + -1.4504097316E-05 -4.3620484004E-05 1.4217015605E-04 + 1.6942819172E-04 -1.3329067550E-04 -1.0892989551E-04 + -1.2645420568E-04 -3.6551552196E-05 -1.5177040364E-04 +:F: + -2.0531916874E-04 -1.1117677065E-03 -3.4183428142E-04 + 3.5517602642E-04 -2.1475795350E-04 -5.6784138168E-04 + -8.9561606845E-04 8.3204292182E-04 3.0833867127E-04 + 7.4575921077E-04 4.9448273819E-04 6.0133699183E-04 +:MIND: +Al - Al: 5.6370011995E+00 +:MDSTEP: 4 +:MDTM: 0.04 +:TWIST: 0 +:TEL: 315.773 +:TIO: 310.500957139676 +:TEN: -2.2120165545E+00 +:KEN: 1.1062102742E-03 +:KENIG: 1.4749470323E-03 +:FEN: -2.2131227647E+00 +:UEN: -2.2131227647E+00 +:TSEN: 0.0000000000E+00 +:R: + 7.9964766264E+00 2.6515930582E-02 1.4713377571E-02 + 3.9981879664E+00 7.9945979239E+00 4.0176537095E+00 + 2.1046537238E-02 3.9834377793E+00 3.9864785353E+00 + 3.9842888700E+00 3.9954483662E+00 7.9811543776E+00 +:V: + -2.8671226238E-05 2.1245883893E-04 1.1823542361E-04 + -1.4172671799E-05 -4.3834054545E-05 1.4166201848E-04 + 1.6861772706E-04 -1.3253405551E-04 -1.0866616353E-04 + -1.2577382902E-04 -3.6090728878E-05 -1.5123127856E-04 +:F: + -2.7374820105E-04 -1.2768716266E-03 -3.5942845515E-04 + 4.3342592892E-04 -2.9341699898E-04 -6.4123355041E-04 + -1.0328233108E-03 9.6827712438E-04 3.1919164427E-04 + 8.7314558290E-04 6.0201150116E-04 6.8147036130E-04 +:MIND: +Al - Al: 5.6271546208E+00 +:MDSTEP: 5 +:MDTM: 0.07 +:TWIST: 0 +:TEL: 315.773 +:TIO: 307.059079035672 +:TEN: -2.2120162384E+00 +:KEN: 1.0939480224E-03 +:KENIG: 1.4585973632E-03 +:FEN: -2.2131101864E+00 +:UEN: -2.2131101864E+00 +:TSEN: 0.0000000000E+00 +:R: + 7.9952865623E+00 3.5277085720E-02 1.9595147460E-02 + 3.9976095793E+00 7.9927806659E+00 4.0234990708E+00 + 2.7999480827E-02 3.9779754628E+00 3.9819916727E+00 + 3.9791043776E+00 3.9939667856E+00 7.9749141091E+00 +:V: + -2.8944851291E-05 2.1113185568E-04 1.1784901214E-04 + -1.3728746041E-05 -4.4125813474E-05 1.4099696541E-04 + 1.6754759262E-04 -1.3153076878E-04 -1.0832033426E-04 + -1.2487399529E-04 -3.5475273426E-05 -1.5052564328E-04 +:F: + -3.7732191997E-04 -1.8805846890E-03 -5.6000843993E-04 + 6.2286184417E-04 -4.0080130993E-04 -9.4120993367E-04 + -1.5134806606E-03 1.4189677932E-03 5.0368294397E-04 + 1.2679407364E-03 8.6241820581E-04 9.9753542963E-04 +:MIND: +Al - Al: 5.6173761856E+00 diff --git a/tests/ofdft/Al4_MD_OFDFT/standard/Al4_MD_OFDFT.refout b/tests/ofdft/Al4_MD_OFDFT/standard/Al4_MD_OFDFT.refout new file mode 100644 index 00000000..35f3efd4 --- /dev/null +++ b/tests/ofdft/Al4_MD_OFDFT/standard/Al4_MD_OFDFT.refout @@ -0,0 +1,220 @@ +*************************************************************************** +* SPARC (version August 11, 2024) * +* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Start time: Sun Aug 11 16:32:31 2024 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 8 8 8 +LATVEC: +1.000000000000000 0.000000000000000 0.000000000000000 +0.000000000000000 1.000000000000000 0.000000000000000 +0.000000000000000 0.000000000000000 1.000000000000000 +FD_GRID: 20 20 20 +FD_ORDER: 6 +BC: P P P +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +SPIN_TYP: 0 +ELEC_TEMP_TYPE: Fermi-Dirac +ELEC_TEMP: 315.773 +EXCHANGE_CORRELATION: LDA_PZ +OFDFT_FLAG: 1 +TOL_OFDFT: 1.00E-04 +OFDFT_LAMBDA: 0.2 +CALC_STRESS: 0 +CALC_PRES: 0 +TWTIME: 1E+09 +MD_FLAG: 1 +MD_METHOD: NVE +MD_TIMESTEP: 1 +MD_NSTEP: 5 +ION_VEL_DSTR: 2 +ION_VEL_DSTR_RAND: 0 +ION_TEMP: 315.773 +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 3.12E-04 +POISSON_SOLVER: AAR +TOL_POISSON: 1.00E-08 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-08 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +TOL_PRECOND: 1.60E-04 +PRECOND_KERKER_KTF: 1 +PRECOND_KERKER_THRESH: 0.1 +MIXING_PARAMETER: 0.3 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART: 0 +REFERENCE_CUTOFF: 0.5 +RHO_TRIGGER: 4 +NUM_CHEFSI: 1 +FIX_RAND: 0 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_MDOUT: 1 +PRINT_VELS: 1 +PRINT_RESTART: 1 +PRINT_RESTART_FQ: 5 +PRINT_ENERGY_DENSITY: 0 +OUTPUT_FILE: ofdft_tests/Al4_MD_OFDFT/temp_run/Al4_MD_OFDFT +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +8.000000000000000 0.000000000000000 0.000000000000000 +0.000000000000000 8.000000000000000 0.000000000000000 +0.000000000000000 0.000000000000000 8.000000000000000 +Volume: 5.1200000000E+02 (Bohr^3) +Density: 2.1079326953E-01 (amu/Bohr^3), 2.3621226209E+00 (g/cc) +*************************************************************************** + Parallelization +*************************************************************************** +NP_DOMAIN_PHI_PARAL: 3 4 4 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 48 +Mesh spacing : 0.4 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : ofdft_tests/Al4_MD_OFDFT/temp_run/Al4_MD_OFDFT.out +MD output printed to : ofdft_tests/Al4_MD_OFDFT/temp_run/Al4_MD_OFDFT.aimd +Total number of atom types : 1 +Total number of atoms : 4 +Total number of electrons : 12 +Atom type 1 (valence electrons) : Al 3 +Pseudopotential : ofdft_tests/Al4_MD_OFDFT/Al_goodwin.psp8 +Atomic mass : 26.9815385 +Pseudocharge radii of atom type 1 : 10.80 10.80 10.80 (x, y, z dir) +Number of atoms of type 1 : 4 +Estimated total memory usage : 2.69 MB +Estimated memory per processor : 57.29 kB +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#1) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.2113131352E+00 1.169E-02 0.046 +2 -2.2122096856E+00 9.470E-03 0.010 +3 -2.2130008480E+00 4.565E-03 0.008 +4 -2.2131000193E+00 2.042E-03 0.009 +5 -2.2131286520E+00 1.029E-03 0.017 +6 -2.2131354996E+00 6.624E-04 0.006 +7 -2.2131384888E+00 2.997E-04 0.008 +8 -2.2131389970E+00 1.439E-04 0.007 +9 -2.2131391513E+00 8.800E-05 0.007 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2131391586E+00 (Ha/atom) +Total free energy : -8.8525566344E+00 (Ha) +Kinetic energy : 3.3040805206E+00 (Ha) +Exchange correlation energy : -3.1455414806E+00 (Ha) +Self and correction energy : -1.6397804886E+01 (Ha) +RMS force : 2.1838412849E-11 (Ha/Bohr) +Maximum force : 3.2789126723E-11 (Ha/Bohr) +Time for force calculation : 0.004 (sec) +MD step time : 0.131 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#1) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.2131351002E+00 5.023E-04 0.021 +2 -2.2131361442E+00 2.663E-04 0.008 +3 -2.2131369391E+00 2.107E-04 0.007 +4 -2.2131372628E+00 1.290E-04 0.010 +5 -2.2131373889E+00 8.449E-05 0.009 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2131373892E+00 (Ha/atom) +Total free energy : -8.8525495567E+00 (Ha) +Kinetic energy : 3.3038681561E+00 (Ha) +Exchange correlation energy : -3.1454933255E+00 (Ha) +Self and correction energy : -1.6397794311E+01 (Ha) +RMS force : 6.0337411021E-04 (Ha/Bohr) +Maximum force : 7.2068977401E-04 (Ha/Bohr) +Time for force calculation : 0.003 (sec) +MD step time : 0.066 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#1) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.2131293601E+00 5.236E-04 0.010 +2 -2.2131304981E+00 2.848E-04 0.008 +3 -2.2131313784E+00 2.215E-04 0.008 +4 -2.2131317295E+00 1.448E-04 0.008 +5 -2.2131318800E+00 9.942E-05 0.008 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2131318801E+00 (Ha/atom) +Total free energy : -8.8525275206E+00 (Ha) +Kinetic energy : 3.3038886130E+00 (Ha) +Exchange correlation energy : -3.1455042126E+00 (Ha) +Self and correction energy : -1.6397760309E+01 (Ha) +RMS force : 1.0558291679E-03 (Ha/Bohr) +Maximum force : 1.2607522762E-03 (Ha/Bohr) +Time for force calculation : 0.003 (sec) +MD step time : 0.053 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#1) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.2131221159E+00 3.481E-04 0.009 +2 -2.2131226089E+00 1.543E-04 0.008 +3 -2.2131227655E+00 8.088E-05 0.010 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2131227647E+00 (Ha/atom) +Total free energy : -8.8524910589E+00 (Ha) +Kinetic energy : 3.3042494382E+00 (Ha) +Exchange correlation energy : -3.1456000560E+00 (Ha) +Self and correction energy : -1.6397704291E+01 (Ha) +RMS force : 1.2235186719E-03 (Ha/Bohr) +Maximum force : 1.4512642374E-03 (Ha/Bohr) +Time for force calculation : 0.003 (sec) +MD step time : 0.037 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#1) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.2131089342E+00 2.977E-04 0.011 +2 -2.2131093676E+00 2.190E-04 0.010 +3 -2.2131099249E+00 1.575E-04 0.012 +4 -2.2131101121E+00 1.119E-04 0.010 +5 -2.2131101883E+00 5.806E-05 0.012 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2131101864E+00 (Ha/atom) +Total free energy : -8.8524407458E+00 (Ha) +Kinetic energy : 3.3042032167E+00 (Ha) +Exchange correlation energy : -3.1456112196E+00 (Ha) +Self and correction energy : -1.6397626305E+01 (Ha) +RMS force : 1.7900215701E-03 (Ha/Bohr) +Maximum force : 2.1348980809E-03 (Ha/Bohr) +Time for force calculation : 0.006 (sec) +MD step time : 0.067 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 0.422 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * +*************************************************************************** + diff --git a/tests/ofdft/Al4_MD_OFDFT/standard/output.sparc b/tests/ofdft/Al4_MD_OFDFT/standard/output.sparc new file mode 100644 index 00000000..88f256ea --- /dev/null +++ b/tests/ofdft/Al4_MD_OFDFT/standard/output.sparc @@ -0,0 +1,21 @@ +--------------------------------------- +Begin PBS Prologue Wed Oct 27 11:07:40 EDT 2021 +Job ID: 7039991.sched-hive.pace.gatech.edu +User ID: skumar416 +Job name: testing_suite +Queue: hive-interact +End PBS Prologue Wed Oct 27 11:07:40 EDT 2021 +--------------------------------------- +/storage/hive/scratch/5/skumar416/00merge_dev_sparc_10272021/tests_LHQ/Al4_MD_OFDFT/temp_run +--------------------------------------- +Begin PBS Epilogue Wed Oct 27 11:07:42 EDT 2021 +Job ID: 7039991.sched-hive.pace.gatech.edu +User ID: skumar416 +Job name: testing_suite +Resources: nodes=1:ppn=24,pmem=7gb,walltime=01:00:00,neednodes=1:ppn=24 +Rsrc Used: cput=00:00:03,vmem=0kb,walltime=00:00:01,mem=0kb,energy_used=0 +Queue: hive-interact +Nodes: +atl1-1-01-017-3-r.pace.gatech.edu +End PBS Epilogue Wed Oct 27 11:07:42 EDT 2021 +--------------------------------------- diff --git a/tests/ofdft/Al4_Relax_OFDFT/Al_goodwin.psp8 b/tests/ofdft/Al4_Relax_OFDFT/Al_goodwin.psp8 new file mode 100644 index 00000000..4f9c3025 --- /dev/null +++ b/tests/ofdft/Al4_Relax_OFDFT/Al_goodwin.psp8 @@ -0,0 +1,22062 @@ +Al ONCVPSP-4.0.1 r_core= 2.40380 2.40380 2.66112 + 13.0000 3.0000 200425 zatom,zion,pspd + 8 2 0 0 11000 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 10.99900000 0.00000000 0.00000000 rchrg fchrg qchrg + 0 0 0 0 0 nproj + 1 1 extension_switch + 0 + 1 0.0000000000000E+00 5.8494554913600E-01 + 2 1.0000000000000E-03 5.8494554913600E-01 + 3 2.0000000000000E-03 5.8493814409600E-01 + 4 3.0000000000000E-03 5.8492580240100E-01 + 5 4.0000000000000E-03 5.8490852411300E-01 + 6 5.0000000000000E-03 5.8488630931600E-01 + 7 6.0000000000000E-03 5.8485915811900E-01 + 8 7.0000000000000E-03 5.8482707065500E-01 + 9 8.0000000000000E-03 5.8479004708000E-01 + 10 9.0000000000000E-03 5.8474808757500E-01 + 11 1.0000000000000E-02 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0.0000000000000E+00 0.00E+00 0.00E+00 +10988 1.0987000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10989 1.0988000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10990 1.0989000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10991 1.0990000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10992 1.0991000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10993 1.0992000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10994 1.0993000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10995 1.0994000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10996 1.0995000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10997 1.0996000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10998 1.0997000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10999 1.0998000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +11000 1.0999000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 + + + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 4.0.1 06/04/2019 +# +#While it is not required under the terms of the GNU GPL, it is +#suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +#in any publication utilizing these pseudopotentials. +# +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Al 13.00 3 2 3 psp8 +# +# n l f + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 0 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.40000 0.00000 4 8 4.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.40000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.75000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact + 0 0.00000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -2.00 2.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.0000 0.0100 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + diff --git a/tests/ofdft/Al4_Relax_OFDFT/high_accuracy/Al4_Relax_OFDFT.inpt b/tests/ofdft/Al4_Relax_OFDFT/high_accuracy/Al4_Relax_OFDFT.inpt new file mode 100644 index 00000000..1abfbeea --- /dev/null +++ b/tests/ofdft/Al4_Relax_OFDFT/high_accuracy/Al4_Relax_OFDFT.inpt @@ -0,0 +1,17 @@ +# nprocs: 2 + +# Test: Al # +CELL: 8 8 8 +MESH_SPACING: 0.2 +FD_ORDER: 6 +BC: P P P +EXCHANGE_CORRELATION: LDA_PZ + +TOL_PSEUDOCHARGE: 1.00E-08 + +OFDFT_FLAG: 1 +TOL_OFDFT: 1E-4 +OFDFT_LAMBDA: 0.2 + +RELAX_FLAG: 1 +TOL_RELAX: 1e-6 \ No newline at end of file diff --git a/tests/ofdft/Al4_Relax_OFDFT/high_accuracy/Al4_Relax_OFDFT.ion b/tests/ofdft/Al4_Relax_OFDFT/high_accuracy/Al4_Relax_OFDFT.ion new file mode 100644 index 00000000..c5cdd941 --- /dev/null +++ b/tests/ofdft/Al4_Relax_OFDFT/high_accuracy/Al4_Relax_OFDFT.ion @@ -0,0 +1,25 @@ +#========================= +# format of ion file +#========================= +# ATOM_TYPE: +# N_TYPE_ATOM: +# COORD: +# +# ... +# RELAX: +# +# ... + + +# Reminder: when changing number of atoms, change the RELAX flags accordingly +# as well. + +ATOM_TYPE: Al # atom type followed with valence charge +N_TYPE_ATOM: 4 # number of atoms of this type +PSEUDO_POT: ../Al_goodwin.psp8 +COORD: # coordinates follows +3.906121114937479 3.600349911972127 3.883205729583187 +2.249268709399106 3.538783769492768 2.043916121339661 +3.434443975385069 1.645043948699387 1.908579029083997 +1.776364834701239 1.825271908496990 0.209551943581653 + diff --git a/tests/ofdft/Al4_Relax_OFDFT/high_accuracy/Al4_Relax_OFDFT.refgeopt b/tests/ofdft/Al4_Relax_OFDFT/high_accuracy/Al4_Relax_OFDFT.refgeopt new file mode 100644 index 00000000..1601af19 --- /dev/null +++ b/tests/ofdft/Al4_Relax_OFDFT/high_accuracy/Al4_Relax_OFDFT.refgeopt @@ -0,0 +1,360 @@ +:RELAXSTEP: 1 +:E(Ha): -5.280548516282712E+00 +:R(Bohr): + 3.906121114937479 3.600349911972127 3.883205729583187 + 2.249268709399106 3.538783769492768 2.043916121339661 + 3.434443975385069 1.645043948699387 1.908579029083997 + 1.776364834701239 1.825271908496990 0.209551943581653 +:F(Ha/Bohr): + 0.866135425739623 0.547134840103819 1.329321874654544 + -1.293658345911670 1.854260003591460 0.004385300108093 + 1.474945496371303 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4.652473701816857 6.011259057997973 + 0.841587740083944 4.652223024280926 2.011293316516109 + 4.841683891412234 0.652317452181728 2.011315326409601 + 0.841482614601892 0.652435360381761 6.011385122664820 +:F(Ha/Bohr): + 0.000000093459489 -0.000000101046815 -0.000000297892359 + -0.000000043576818 0.000000037128823 0.000000124199521 + -0.000000019258720 -0.000000062048923 0.000000116346952 + -0.000000030623951 0.000000125966915 0.000000057345886 diff --git a/tests/ofdft/Al4_Relax_OFDFT/high_accuracy/Al4_Relax_OFDFT.refout b/tests/ofdft/Al4_Relax_OFDFT/high_accuracy/Al4_Relax_OFDFT.refout new file mode 100644 index 00000000..28f4d90c --- /dev/null +++ b/tests/ofdft/Al4_Relax_OFDFT/high_accuracy/Al4_Relax_OFDFT.refout @@ -0,0 +1,1473 @@ +*************************************************************************** +* SPARC (version June 24, 2024) * +* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Start time: Mon Jun 24 15:44:23 2024 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 8 8 8 +LATVEC: +1.000000000000000 0.000000000000000 0.000000000000000 +0.000000000000000 1.000000000000000 0.000000000000000 +0.000000000000000 0.000000000000000 1.000000000000000 +FD_GRID: 40 40 40 +FD_ORDER: 6 +BC: P P P +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +SPIN_TYP: 0 +ELEC_TEMP_TYPE: Gaussian +SMEARING: 0.007349864435 +EXCHANGE_CORRELATION: LDA_PZ +OFDFT_FLAG: 1 +TOL_OFDFT: 1.00E-04 +OFDFT_LAMBDA: 0.2 +RELAX_FLAG: 1 +RELAX_METHOD: LBFGS +RELAX_NITER: 300 +L_HISTORY: 20 +L_FINIT_STP: 0.005 +L_MAXMOV: 0.2 +L_AUTOSCALE: 1 +L_LINEOPT: 1 +L_ICURV: 1 +CALC_STRESS: 0 +CALC_PRES: 0 +TWTIME: 1E+09 +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 6.96E-08 +POISSON_SOLVER: AAR +TOL_POISSON: 1.00E-06 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-08 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +TOL_PRECOND: 4.00E-05 +PRECOND_KERKER_KTF: 1 +PRECOND_KERKER_THRESH: 0.1 +MIXING_PARAMETER: 0.3 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART: 0 +REFERENCE_CUTOFF: 0.5 +RHO_TRIGGER: 4 +NUM_CHEFSI: 1 +FIX_RAND: 0 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_VELS: 1 +PRINT_RESTART: 1 +PRINT_RESTART_FQ: 1 +PRINT_ENERGY_DENSITY: 0 +TOL_RELAX: 1.00E-06 +PRINT_RELAXOUT: 1 +OUTPUT_FILE: Al4_Relax_OFDFT/temp_run/Al4_Relax_OFDFT +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +8.000000000000000 0.000000000000000 0.000000000000000 +0.000000000000000 8.000000000000000 0.000000000000000 +0.000000000000000 0.000000000000000 8.000000000000000 +Volume: 5.1200000000E+02 (Bohr^3) +Density: 2.1079326953E-01 (amu/Bohr^3), 2.3621226209E+00 (g/cc) +*************************************************************************** + Parallelization +*************************************************************************** +NP_DOMAIN_PHI_PARAL: 4 4 6 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 96 +Mesh spacing : 0.2 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : Al4_Relax_OFDFT/temp_run/Al4_Relax_OFDFT.out +Relax output printed to : Al4_Relax_OFDFT/temp_run/Al4_Relax_OFDFT.geopt +Total number of atom types : 1 +Total number of atoms : 4 +Total number of electrons : 12 +Atom type 1 (valence electrons) : Al 3 +Pseudopotential : Al4_Relax_OFDFT/Al_goodwin.psp8 +Atomic mass : 26.9815385 +Pseudocharge radii of atom type 1 : 9.80 9.80 9.80 (x, y, z dir) +Number of atoms of type 1 : 4 +Estimated total memory usage : 21.54 MB +Estimated memory per processor : 229.79 kB +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#1) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -1.2789791867E+00 1.105E-01 0.140 +2 -1.2946047118E+00 5.498E-02 0.036 +3 -1.3020477642E+00 5.438E-02 0.033 +4 -1.3118240122E+00 5.546E-02 0.036 +5 -1.3174950016E+00 3.115E-02 0.041 +6 -1.3190553171E+00 1.621E-02 0.034 +7 -1.3194845721E+00 8.977E-03 0.023 +8 -1.3196468658E+00 7.375E-03 0.032 +9 -1.3198041054E+00 7.533E-03 0.117 +10 -1.3199459972E+00 5.918E-03 0.030 +11 -1.3200065455E+00 3.501E-03 0.034 +12 -1.3200312996E+00 2.406E-03 0.029 +13 -1.3200464212E+00 2.344E-03 0.025 +14 -1.3200632646E+00 2.626E-03 0.022 +15 -1.3200823768E+00 2.373E-03 0.026 +16 -1.3200962226E+00 2.048E-03 0.031 +17 -1.3201044926E+00 1.398E-03 0.032 +18 -1.3201097254E+00 1.385E-03 0.024 +19 -1.3201147023E+00 1.461E-03 0.028 +20 -1.3201217519E+00 1.364E-03 0.031 +21 -1.3201256821E+00 1.059E-03 0.030 +22 -1.3201271290E+00 9.488E-04 0.028 +23 -1.3201296966E+00 9.003E-04 0.026 +24 -1.3201310534E+00 7.538E-04 0.026 +25 -1.3201333565E+00 6.096E-04 0.027 +26 -1.3201337421E+00 8.897E-04 0.029 +27 -1.3201340392E+00 8.780E-04 0.032 +28 -1.3201346667E+00 4.817E-04 0.017 +29 -1.3201352639E+00 3.036E-04 0.021 +30 -1.3201351702E+00 5.766E-04 0.017 +31 -1.3201351375E+00 8.558E-04 0.029 +32 -1.3201357444E+00 3.866E-04 0.023 +33 -1.3201355332E+00 1.739E-04 0.015 +34 -1.3201359227E+00 3.661E-04 0.015 +35 -1.3201358536E+00 4.275E-04 0.024 +36 -1.3201357645E+00 2.339E-04 0.017 +37 -1.3201357754E+00 5.020E-04 0.015 +38 -1.3201357701E+00 7.857E-04 0.029 +39 -1.3201354067E+00 6.028E-04 0.029 +40 -1.3201356316E+00 4.315E-04 0.014 +41 -1.3201360014E+00 4.445E-04 0.014 +42 -1.3201358040E+00 5.132E-04 0.019 +43 -1.3201362687E+00 3.154E-04 0.014 +44 -1.3201363732E+00 3.461E-04 0.015 +45 -1.3201368234E+00 3.075E-04 0.016 +46 -1.3201357717E+00 7.158E-04 0.015 +47 -1.3201356809E+00 7.508E-04 0.029 +48 -1.3201362720E+00 5.870E-04 0.014 +49 -1.3201357095E+00 7.364E-04 0.016 +50 -1.3201363138E+00 6.583E-04 0.014 +51 -1.3201358255E+00 7.647E-04 0.017 +52 -1.3201363357E+00 4.232E-04 0.015 +53 -1.3201354454E+00 1.149E-03 0.012 +54 -1.3201336216E+00 1.647E-03 0.023 +55 -1.3201349350E+00 1.226E-03 0.024 +56 -1.3201353978E+00 1.007E-03 0.022 +57 -1.3201358216E+00 1.025E-03 0.020 +58 -1.3201358189E+00 8.244E-04 0.020 +59 -1.3201366159E+00 6.432E-04 0.016 +60 -1.3201365417E+00 3.954E-04 0.015 +61 -1.3201363729E+00 5.289E-04 0.011 +62 -1.3201361612E+00 4.022E-04 0.011 +63 -1.3201363054E+00 2.563E-04 0.010 +64 -1.3201372965E+00 1.240E-04 0.009 +65 -1.3201370447E+00 1.295E-04 0.006 +66 -1.3201369643E+00 2.429E-04 0.010 +67 -1.3201363146E+00 5.486E-04 0.014 +68 -1.3201361113E+00 6.155E-04 0.022 +69 -1.3201368975E+00 3.572E-04 0.012 +70 -1.3201370301E+00 3.503E-04 0.007 +71 -1.3201373724E+00 1.259E-04 0.008 +72 -1.3201371136E+00 2.102E-04 0.006 +73 -1.3201372809E+00 3.194E-04 0.012 +74 -1.3201368931E+00 3.195E-04 0.010 +75 -1.3201370252E+00 3.884E-04 0.011 +76 -1.3201372322E+00 2.635E-04 0.010 +77 -1.3201372143E+00 3.315E-04 0.007 +78 -1.3201370136E+00 4.386E-04 0.010 +79 -1.3201369332E+00 3.909E-04 0.010 +80 -1.3201371564E+00 2.579E-04 0.006 +81 -1.3201371505E+00 6.636E-05 0.008 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -1.3201371291E+00 (Ha/atom) +Total free energy : -5.2805485163E+00 (Ha) +Kinetic energy : 4.9264525004E+00 (Ha) +Exchange correlation energy : -3.6395302731E+00 (Ha) +Self and correction energy : -1.3194242529E+01 (Ha) +RMS force : 2.0719166872E+00 (Ha/Bohr) +Maximum force : 2.3435420087E+00 (Ha/Bohr) +Time for force calculation : 0.011 (sec) +Relax step time : 1.929 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#2) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -1.3253448477E+00 7.589E-04 0.033 +2 -1.3253442749E+00 7.549E-04 0.019 +3 -1.3253437452E+00 1.234E-03 0.021 +4 -1.3253435968E+00 8.671E-04 0.024 +5 -1.3253447560E+00 5.401E-04 0.018 +6 -1.3253448673E+00 8.271E-04 0.021 +7 -1.3253451724E+00 8.434E-04 0.024 +8 -1.3253453111E+00 4.501E-04 0.022 +9 -1.3253457872E+00 3.857E-04 0.015 +10 -1.3253444797E+00 3.882E-04 0.020 +11 -1.3253455701E+00 4.345E-04 0.017 +12 -1.3253452321E+00 8.823E-04 0.019 +13 -1.3253450708E+00 9.082E-04 0.025 +14 -1.3253451459E+00 6.612E-04 0.023 +15 -1.3253448646E+00 7.792E-04 0.021 +16 -1.3253446241E+00 8.400E-04 0.020 +17 -1.3253444923E+00 7.210E-04 0.019 +18 -1.3253454752E+00 3.955E-04 0.012 +19 -1.3253458255E+00 1.427E-04 0.015 +20 -1.3253457673E+00 8.647E-05 0.017 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -1.3253457274E+00 (Ha/atom) +Total free energy : -5.3013829098E+00 (Ha) +Kinetic energy : 4.9239255778E+00 (Ha) +Exchange correlation energy : -3.6386372951E+00 (Ha) +Self and correction energy : -1.3228905477E+01 (Ha) +RMS force : 2.0630226381E+00 (Ha/Bohr) +Maximum force : 2.3328759162E+00 (Ha/Bohr) +Time for force calculation : 0.011 (sec) +Relax step time : 0.446 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#3) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -1.5148239311E+00 4.946E-03 0.030 +2 -1.5150597532E+00 1.010E-02 0.027 +3 -1.5151684126E+00 2.670E-03 0.042 +4 -1.5152061543E+00 3.692E-03 0.028 +5 -1.5152320204E+00 2.895E-03 0.035 +6 -1.5152514438E+00 2.230E-03 0.034 +7 -1.5152669395E+00 1.493E-03 0.033 +8 -1.5152734410E+00 1.756E-03 0.030 +9 -1.5152801093E+00 1.159E-03 0.033 +10 -1.5152822347E+00 7.814E-04 0.028 +11 -1.5152843355E+00 6.976E-04 0.026 +12 -1.5152854197E+00 5.686E-04 0.026 +13 -1.5152866322E+00 5.480E-04 0.027 +14 -1.5152869491E+00 5.412E-04 0.027 +15 -1.5152872701E+00 3.755E-04 0.018 +16 -1.5152873308E+00 6.000E-04 0.021 +17 -1.5152873497E+00 6.133E-04 0.027 +18 -1.5152874304E+00 2.768E-04 0.016 +19 -1.5152874922E+00 6.248E-04 0.014 +20 -1.5152869151E+00 9.271E-04 0.025 +21 -1.5152869879E+00 8.424E-04 0.026 +22 -1.5152870526E+00 8.758E-04 0.022 +23 -1.5152859148E+00 1.248E-03 0.022 +24 -1.5152878820E+00 6.170E-04 0.021 +25 -1.5152878551E+00 5.748E-04 0.014 +26 -1.5152876129E+00 5.718E-04 0.019 +27 -1.5152878035E+00 3.792E-04 0.014 +28 -1.5152878676E+00 1.804E-04 0.013 +29 -1.5152883972E+00 4.786E-04 0.012 +30 -1.5152882939E+00 5.260E-04 0.025 +31 -1.5152879117E+00 6.106E-04 0.017 +32 -1.5152876570E+00 1.103E-03 0.019 +33 -1.5152878534E+00 7.317E-04 0.020 +34 -1.5152878156E+00 3.237E-04 0.011 +35 -1.5152879474E+00 4.955E-04 0.011 +36 -1.5152876196E+00 6.823E-04 0.018 +37 -1.5152878072E+00 4.046E-04 0.014 +38 -1.5152879914E+00 1.891E-04 0.008 +39 -1.5152880581E+00 2.172E-04 0.010 +40 -1.5152873805E+00 7.312E-04 0.011 +41 -1.5152868762E+00 8.498E-04 0.024 +42 -1.5152875314E+00 5.067E-04 0.013 +43 -1.5152878583E+00 3.957E-04 0.010 +44 -1.5152878901E+00 3.590E-04 0.012 +45 -1.5152880973E+00 2.264E-04 0.010 +46 -1.5152881329E+00 3.753E-04 0.007 +47 -1.5152882378E+00 3.786E-04 0.015 +48 -1.5152882523E+00 3.613E-05 0.007 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -1.5152882923E+00 (Ha/atom) +Total free energy : -6.0611531691E+00 (Ha) +Kinetic energy : 4.8409665249E+00 (Ha) +Exchange correlation energy : -3.6095029109E+00 (Ha) +Self and correction energy : -1.4496199294E+01 (Ha) +RMS force : 1.7152315354E+00 (Ha/Bohr) +Maximum force : 1.9180326889E+00 (Ha/Bohr) +Time for force calculation : 0.011 (sec) +Relax step time : 1.044 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#4) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -1.1726008781E+00 3.585E-01 0.057 +2 -1.3364437992E+00 2.044E-01 0.048 +3 -1.4209341568E+00 1.312E-01 0.041 +4 -1.4674493487E+00 1.461E-01 0.040 +5 -1.5233450009E+00 1.298E-01 0.044 +6 -1.5672384819E+00 1.161E-01 0.043 +7 -1.5923274676E+00 8.070E-02 0.047 +8 -1.6097049938E+00 7.686E-02 0.041 +9 -1.6238611893E+00 7.144E-02 0.041 +10 -1.6379060808E+00 6.414E-02 0.042 +11 -1.6474229982E+00 5.567E-02 0.041 +12 -1.6545893008E+00 4.250E-02 0.041 +13 -1.6588426216E+00 3.773E-02 0.044 +14 -1.6622102389E+00 3.199E-02 0.037 +15 -1.6649235598E+00 2.988E-02 0.034 +16 -1.6669718048E+00 2.482E-02 0.034 +17 -1.6684835464E+00 2.082E-02 0.033 +18 -1.6694504898E+00 1.696E-02 0.034 +19 -1.6701723947E+00 1.427E-02 0.031 +20 -1.6706674048E+00 1.229E-02 0.030 +21 -1.6710330923E+00 1.002E-02 0.027 +22 -1.6712863854E+00 8.578E-03 0.030 +23 -1.6714625967E+00 7.138E-03 0.025 +24 -1.6715837383E+00 5.890E-03 0.026 +25 -1.6716598885E+00 4.705E-03 0.028 +26 -1.6717126289E+00 3.919E-03 0.031 +27 -1.6717469628E+00 3.187E-03 0.030 +28 -1.6717703706E+00 2.633E-03 0.027 +29 -1.6717877348E+00 2.203E-03 0.026 +30 -1.6718012723E+00 2.145E-03 0.024 +31 -1.6718125179E+00 1.741E-03 0.027 +32 -1.6718169205E+00 1.329E-03 0.021 +33 -1.6718206430E+00 1.162E-03 0.024 +34 -1.6718250904E+00 1.218E-03 0.023 +35 -1.6718305342E+00 1.110E-03 0.024 +36 -1.6718324894E+00 9.696E-04 0.022 +37 -1.6718342679E+00 7.742E-04 0.020 +38 -1.6718362069E+00 5.858E-04 0.022 +39 -1.6718374910E+00 5.806E-04 0.022 +40 -1.6718378931E+00 5.257E-04 0.026 +41 -1.6718383842E+00 7.212E-04 0.025 +42 -1.6718380045E+00 7.645E-04 0.028 +43 -1.6718391206E+00 3.626E-04 0.018 +44 -1.6718390147E+00 2.847E-04 0.015 +45 -1.6718392487E+00 1.836E-04 0.019 +46 -1.6718397299E+00 2.881E-04 0.016 +47 -1.6718391229E+00 3.007E-04 0.017 +48 -1.6718397378E+00 1.312E-04 0.019 +49 -1.6718396152E+00 3.143E-04 0.014 +50 -1.6718395299E+00 4.365E-04 0.027 +51 -1.6718397326E+00 2.440E-04 0.022 +52 -1.6718401556E+00 1.097E-04 0.010 +53 -1.6718397852E+00 3.216E-04 0.011 +54 -1.6718398267E+00 4.443E-04 0.027 +55 -1.6718400870E+00 2.799E-04 0.021 +56 -1.6718402249E+00 1.336E-04 0.012 +57 -1.6718401311E+00 1.834E-04 0.010 +58 -1.6718397738E+00 3.296E-04 0.014 +59 -1.6718398738E+00 3.118E-04 0.021 +60 -1.6718404360E+00 8.357E-05 0.008 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -1.6718403998E+00 (Ha/atom) +Total free energy : -6.6873615990E+00 (Ha) +Kinetic energy : 4.7524717504E+00 (Ha) +Exchange correlation energy : -3.5797531266E+00 (Ha) +Self and correction energy : -1.5489538415E+01 (Ha) +RMS force : 1.4026730422E+00 (Ha/Bohr) +Maximum force : 1.5454935210E+00 (Ha/Bohr) +Time for force calculation : 0.011 (sec) +Relax step time : 1.740 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#5) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -1.7978119432E+00 1.999E-02 0.034 +2 -1.7982806659E+00 9.486E-03 0.020 +3 -1.7984222921E+00 3.710E-03 0.020 +4 -1.7984462582E+00 2.252E-03 0.023 +5 -1.7984557968E+00 1.357E-03 0.022 +6 -1.7984611755E+00 1.183E-03 0.021 +7 -1.7984644219E+00 7.437E-04 0.026 +8 -1.7984652391E+00 7.205E-04 0.021 +9 -1.7984676559E+00 4.638E-04 0.021 +10 -1.7984674899E+00 2.629E-04 0.020 +11 -1.7984679813E+00 2.972E-04 0.013 +12 -1.7984675157E+00 3.544E-04 0.019 +13 -1.7984679121E+00 3.274E-04 0.024 +14 -1.7984683493E+00 1.908E-04 0.014 +15 -1.7984682843E+00 3.522E-04 0.013 +16 -1.7984679537E+00 3.723E-04 0.023 +17 -1.7984681039E+00 2.933E-04 0.016 +18 -1.7984684522E+00 1.763E-04 0.011 +19 -1.7984685308E+00 3.803E-04 0.012 +20 -1.7984679692E+00 5.371E-04 0.024 +21 -1.7984680354E+00 2.850E-04 0.022 +22 -1.7984681256E+00 2.521E-04 0.015 +23 -1.7984685389E+00 1.538E-04 0.015 +24 -1.7984685497E+00 1.720E-04 0.015 +25 -1.7984681595E+00 7.901E-04 0.011 +26 -1.7984680604E+00 8.758E-04 0.035 +27 -1.7984688536E+00 1.597E-04 0.018 +28 -1.7984687231E+00 5.082E-04 0.010 +29 -1.7984684436E+00 6.086E-04 0.026 +30 -1.7984684167E+00 2.336E-04 0.017 +31 -1.7984684280E+00 2.563E-04 0.013 +32 -1.7984683480E+00 3.984E-04 0.015 +33 -1.7984680959E+00 6.175E-04 0.023 +34 -1.7984684130E+00 3.523E-04 0.016 +35 -1.7984685747E+00 3.096E-04 0.013 +36 -1.7984686151E+00 2.669E-04 0.015 +37 -1.7984688787E+00 1.921E-04 0.009 +38 -1.7984686528E+00 9.861E-05 0.007 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -1.7984686440E+00 (Ha/atom) +Total free energy : -7.1938745759E+00 (Ha) +Kinetic energy : 4.6540121885E+00 (Ha) +Exchange correlation energy : -3.5486932389E+00 (Ha) +Self and correction energy : -1.6182615248E+01 (Ha) +RMS force : 1.1241661914E+00 (Ha/Bohr) +Maximum force : 1.2135449800E+00 (Ha/Bohr) +Time for force calculation : 0.006 (sec) +Relax step time : 0.744 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#6) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -1.8979750179E+00 2.242E-02 0.035 +2 -1.8985587688E+00 1.030E-02 0.024 +3 -1.8987262191E+00 3.891E-03 0.019 +4 -1.8987508838E+00 2.439E-03 0.020 +5 -1.8987611341E+00 1.341E-03 0.022 +6 -1.8987653663E+00 1.128E-03 0.021 +7 -1.8987683848E+00 9.752E-04 0.026 +8 -1.8987684217E+00 8.188E-04 0.027 +9 -1.8987696715E+00 5.329E-04 0.019 +10 -1.8987703530E+00 4.864E-04 0.020 +11 -1.8987710032E+00 7.394E-04 0.025 +12 -1.8987706393E+00 8.333E-04 0.030 +13 -1.8987705679E+00 6.977E-04 0.023 +14 -1.8987709100E+00 7.659E-04 0.021 +15 -1.8987706824E+00 3.073E-04 0.015 +16 -1.8987714343E+00 5.861E-04 0.016 +17 -1.8987712615E+00 4.020E-04 0.022 +18 -1.8987708722E+00 2.822E-04 0.012 +19 -1.8987711353E+00 4.533E-04 0.015 +20 -1.8987705726E+00 5.828E-04 0.019 +21 -1.8987704343E+00 6.509E-04 0.021 +22 -1.8987711881E+00 5.045E-04 0.016 +23 -1.8987711726E+00 3.236E-04 0.017 +24 -1.8987711901E+00 2.154E-04 0.009 +25 -1.8987710802E+00 3.335E-04 0.009 +26 -1.8987708661E+00 4.346E-04 0.017 +27 -1.8987710456E+00 3.744E-04 0.014 +28 -1.8987712362E+00 2.285E-04 0.011 +29 -1.8987712331E+00 1.356E-04 0.011 +30 -1.8987711945E+00 2.424E-04 0.010 +31 -1.8987711453E+00 2.950E-04 0.018 +32 -1.8987710729E+00 4.092E-04 0.014 +33 -1.8987712644E+00 4.419E-04 0.015 +34 -1.8987710934E+00 3.144E-04 0.012 +35 -1.8987708127E+00 6.245E-04 0.013 +36 -1.8987706737E+00 6.029E-04 0.018 +37 -1.8987709267E+00 3.020E-04 0.011 +38 -1.8987711934E+00 1.760E-04 0.008 +39 -1.8987713988E+00 2.629E-04 0.006 +40 -1.8987710867E+00 2.399E-04 0.010 +41 -1.8987713218E+00 7.579E-05 0.005 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -1.8987714155E+00 (Ha/atom) +Total free energy : -7.5950856619E+00 (Ha) +Kinetic energy : 4.5438294881E+00 (Ha) +Exchange correlation energy : -3.5157854692E+00 (Ha) +Self and correction energy : -1.6593896325E+01 (Ha) +RMS force : 8.8214366780E-01 (Ha/Bohr) +Maximum force : 9.4141809625E-01 (Ha/Bohr) +Time for force calculation : 0.010 (sec) +Relax step time : 0.755 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#7) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -1.9757518281E+00 2.270E-02 0.036 +2 -1.9763702342E+00 1.101E-02 0.024 +3 -1.9765549622E+00 4.139E-03 0.018 +4 -1.9765825083E+00 2.544E-03 0.024 +5 -1.9765927761E+00 1.363E-03 0.023 +6 -1.9765971025E+00 1.106E-03 0.022 +7 -1.9766001011E+00 7.384E-04 0.025 +8 -1.9766012924E+00 4.273E-04 0.026 +9 -1.9766017498E+00 8.014E-04 0.019 +10 -1.9766012652E+00 8.875E-04 0.026 +11 -1.9766018027E+00 3.057E-04 0.018 +12 -1.9766023938E+00 5.961E-04 0.016 +13 -1.9766017477E+00 6.955E-04 0.027 +14 -1.9766020942E+00 6.198E-04 0.022 +15 -1.9766017649E+00 7.935E-04 0.021 +16 -1.9766023797E+00 4.868E-04 0.021 +17 -1.9766022060E+00 4.360E-04 0.018 +18 -1.9766020243E+00 5.394E-04 0.021 +19 -1.9766019882E+00 5.514E-04 0.018 +20 -1.9766019336E+00 6.200E-04 0.017 +21 -1.9766021186E+00 3.427E-04 0.014 +22 -1.9766025104E+00 3.445E-04 0.012 +23 -1.9766023914E+00 4.821E-04 0.013 +24 -1.9766024232E+00 5.490E-04 0.012 +25 -1.9766025125E+00 3.932E-04 0.014 +26 -1.9766028635E+00 1.508E-04 0.009 +27 -1.9766027485E+00 1.530E-04 0.012 +28 -1.9766028239E+00 1.461E-04 0.010 +29 -1.9766026916E+00 5.084E-04 0.011 +30 -1.9766025615E+00 5.961E-04 0.021 +31 -1.9766028385E+00 1.769E-04 0.013 +32 -1.9766027106E+00 1.707E-04 0.007 +33 -1.9766026863E+00 3.913E-04 0.010 +34 -1.9766026620E+00 3.797E-04 0.015 +35 -1.9766027535E+00 1.289E-04 0.007 +36 -1.9766027648E+00 6.551E-05 0.007 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -1.9766027541E+00 (Ha/atom) +Total free energy : -7.9064110165E+00 (Ha) +Kinetic energy : 4.4238884440E+00 (Ha) +Exchange correlation energy : -3.4813026304E+00 (Ha) +Self and correction energy : -1.6774610661E+01 (Ha) +RMS force : 6.7848792989E-01 (Ha/Bohr) +Maximum force : 7.1379499222E-01 (Ha/Bohr) +Time for force calculation : 0.006 (sec) +Relax step time : 0.726 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#8) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.0350916729E+00 2.247E-02 0.037 +2 -2.0356818705E+00 1.044E-02 0.023 +3 -2.0358523064E+00 4.085E-03 0.019 +4 -2.0358784044E+00 2.446E-03 0.025 +5 -2.0358881538E+00 1.291E-03 0.024 +6 -2.0358914979E+00 1.030E-03 0.022 +7 -2.0358943154E+00 5.701E-04 0.028 +8 -2.0358949467E+00 3.842E-04 0.019 +9 -2.0358953036E+00 3.543E-04 0.019 +10 -2.0358957147E+00 2.692E-04 0.020 +11 -2.0358960325E+00 2.364E-04 0.018 +12 -2.0358960793E+00 3.392E-04 0.020 +13 -2.0358964097E+00 3.258E-04 0.024 +14 -2.0358961625E+00 3.109E-04 0.015 +15 -2.0358959123E+00 5.623E-04 0.020 +16 -2.0358957533E+00 2.998E-04 0.023 +17 -2.0358957169E+00 1.940E-04 0.018 +18 -2.0358963024E+00 2.709E-04 0.015 +19 -2.0358956335E+00 6.474E-04 0.017 +20 -2.0358956770E+00 9.198E-04 0.030 +21 -2.0358958312E+00 4.975E-04 0.027 +22 -2.0358960560E+00 2.354E-04 0.013 +23 -2.0358961486E+00 1.307E-04 0.017 +24 -2.0358962824E+00 2.739E-04 0.012 +25 -2.0358964126E+00 2.703E-04 0.028 +26 -2.0358965264E+00 1.204E-04 0.016 +27 -2.0358965961E+00 2.670E-04 0.016 +28 -2.0358957623E+00 6.562E-04 0.025 +29 -2.0358960025E+00 7.069E-04 0.036 +30 -2.0358964563E+00 3.754E-04 0.019 +31 -2.0358966407E+00 1.186E-04 0.013 +32 -2.0358966979E+00 1.096E-04 0.013 +33 -2.0358960404E+00 2.439E-04 0.013 +34 -2.0358965964E+00 3.186E-04 0.023 +35 -2.0358959132E+00 3.254E-04 0.017 +36 -2.0358955772E+00 4.631E-04 0.017 +37 -2.0358963672E+00 2.613E-04 0.022 +38 -2.0358959313E+00 1.129E-04 0.011 +39 -2.0358962300E+00 3.613E-04 0.011 +40 -2.0358957382E+00 4.790E-04 0.025 +41 -2.0358959918E+00 4.231E-04 0.021 +42 -2.0358958609E+00 5.968E-04 0.018 +43 -2.0358957412E+00 5.335E-04 0.018 +44 -2.0358958988E+00 3.149E-04 0.008 +45 -2.0358966636E+00 2.540E-04 0.012 +46 -2.0358962104E+00 3.047E-04 0.014 +47 -2.0358964968E+00 2.887E-04 0.020 +48 -2.0358966387E+00 1.561E-04 0.011 +49 -2.0358965390E+00 9.452E-05 0.012 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.0358965303E+00 (Ha/atom) +Total free energy : -8.1435861213E+00 (Ha) +Kinetic energy : 4.2982804240E+00 (Ha) +Exchange correlation energy : -3.4459587178E+00 (Ha) +Self and correction energy : -1.6791527815E+01 (Ha) +RMS force : 5.1285582843E-01 (Ha/Bohr) +Maximum force : 5.3055658352E-01 (Ha/Bohr) +Time for force calculation : 0.010 (sec) +Relax step time : 1.168 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#9) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.0796199570E+00 2.227E-02 0.036 +2 -2.0801952018E+00 1.026E-02 0.024 +3 -2.0803577723E+00 3.925E-03 0.019 +4 -2.0803817528E+00 2.363E-03 0.025 +5 -2.0803907176E+00 1.238E-03 0.023 +6 -2.0803942932E+00 9.912E-04 0.021 +7 -2.0803958533E+00 5.470E-04 0.026 +8 -2.0803969757E+00 3.596E-04 0.019 +9 -2.0803974610E+00 3.266E-04 0.020 +10 -2.0803977858E+00 2.426E-04 0.019 +11 -2.0803979446E+00 2.158E-04 0.018 +12 -2.0803981587E+00 1.467E-04 0.018 +13 -2.0803980515E+00 3.444E-04 0.022 +14 -2.0803982954E+00 3.783E-04 0.031 +15 -2.0803981825E+00 2.323E-04 0.017 +16 -2.0803982094E+00 3.939E-04 0.015 +17 -2.0803979100E+00 6.850E-04 0.024 +18 -2.0803980146E+00 7.779E-04 0.024 +19 -2.0803980432E+00 1.645E-04 0.017 +20 -2.0803980806E+00 1.336E-04 0.011 +21 -2.0803981966E+00 1.002E-04 0.012 +22 -2.0803982679E+00 8.811E-05 0.012 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.0803982597E+00 (Ha/atom) +Total free energy : -8.3215930389E+00 (Ha) +Kinetic energy : 4.1715516282E+00 (Ha) +Exchange correlation energy : -3.4106075462E+00 (Ha) +Self and correction energy : -1.6711107200E+01 (Ha) +RMS force : 3.8240362408E-01 (Ha/Bohr) +Maximum force : 3.9843390726E-01 (Ha/Bohr) +Time for force calculation : 0.006 (sec) +Relax step time : 0.708 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#10) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.1126990295E+00 2.153E-02 0.033 +2 -2.1132410746E+00 1.010E-02 0.022 +3 -2.1134021656E+00 3.892E-03 0.019 +4 -2.1134269020E+00 2.404E-03 0.021 +5 -2.1134360996E+00 1.263E-03 0.022 +6 -2.1134397615E+00 1.025E-03 0.021 +7 -2.1134417631E+00 6.707E-04 0.021 +8 -2.1134432039E+00 4.656E-04 0.021 +9 -2.1134437767E+00 4.143E-04 0.021 +10 -2.1134437450E+00 3.134E-04 0.019 +11 -2.1134438402E+00 3.088E-04 0.020 +12 -2.1134439545E+00 4.076E-04 0.019 +13 -2.1134440751E+00 3.085E-04 0.021 +14 -2.1134437932E+00 3.911E-04 0.013 +15 -2.1134438424E+00 5.213E-04 0.020 +16 -2.1134436745E+00 4.756E-04 0.020 +17 -2.1134436278E+00 5.172E-04 0.019 +18 -2.1134438207E+00 5.525E-04 0.022 +19 -2.1134439000E+00 2.159E-04 0.012 +20 -2.1134443298E+00 1.315E-04 0.011 +21 -2.1134440570E+00 4.170E-04 0.011 +22 -2.1134440518E+00 4.521E-04 0.025 +23 -2.1134442192E+00 2.610E-04 0.012 +24 -2.1134441012E+00 1.172E-04 0.007 +25 -2.1134440179E+00 3.255E-04 0.007 +26 -2.1134438211E+00 5.144E-04 0.016 +27 -2.1134438493E+00 5.156E-04 0.020 +28 -2.1134440577E+00 1.621E-04 0.006 +29 -2.1134440808E+00 5.501E-05 0.007 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.1134440832E+00 (Ha/atom) +Total free energy : -8.4537763330E+00 (Ha) +Kinetic energy : 4.0480574942E+00 (Ha) +Exchange correlation energy : -3.3760505247E+00 (Ha) +Self and correction energy : -1.6588927199E+01 (Ha) +RMS force : 2.8264467906E-01 (Ha/Bohr) +Maximum force : 2.9968343406E-01 (Ha/Bohr) +Time for force calculation : 0.006 (sec) +Relax step time : 0.605 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#11) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.1370946075E+00 2.195E-02 0.034 +2 -2.1376462386E+00 9.971E-03 0.023 +3 -2.1378020136E+00 3.832E-03 0.018 +4 -2.1378255225E+00 2.355E-03 0.021 +5 -2.1378344642E+00 1.195E-03 0.021 +6 -2.1378374741E+00 9.139E-04 0.022 +7 -2.1378390724E+00 5.624E-04 0.021 +8 -2.1378404769E+00 3.270E-04 0.020 +9 -2.1378401999E+00 2.946E-04 0.017 +10 -2.1378403435E+00 1.789E-04 0.020 +11 -2.1378405397E+00 1.831E-04 0.015 +12 -2.1378407225E+00 1.385E-04 0.019 +13 -2.1378408773E+00 2.749E-04 0.017 +14 -2.1378405550E+00 4.279E-04 0.024 +15 -2.1378406169E+00 3.235E-04 0.024 +16 -2.1378405142E+00 3.461E-04 0.014 +17 -2.1378403284E+00 5.267E-04 0.018 +18 -2.1378403100E+00 7.391E-04 0.020 +19 -2.1378400681E+00 5.865E-04 0.023 +20 -2.1378403655E+00 5.642E-04 0.017 +21 -2.1378404429E+00 5.642E-04 0.026 +22 -2.1378410147E+00 2.593E-04 0.014 +23 -2.1378409305E+00 2.303E-04 0.015 +24 -2.1378405939E+00 4.865E-04 0.013 +25 -2.1378404115E+00 7.009E-04 0.025 +26 -2.1378406555E+00 6.219E-04 0.021 +27 -2.1378410814E+00 1.388E-04 0.010 +28 -2.1378410114E+00 2.385E-04 0.011 +29 -2.1378409290E+00 2.996E-04 0.020 +30 -2.1378407153E+00 2.762E-04 0.012 +31 -2.1378408116E+00 2.724E-04 0.015 +32 -2.1378410546E+00 1.969E-04 0.013 +33 -2.1378411079E+00 1.513E-04 0.009 +34 -2.1378406224E+00 3.657E-04 0.007 +35 -2.1378407467E+00 3.657E-04 0.025 +36 -2.1378407960E+00 1.004E-04 0.007 +37 -2.1378406975E+00 3.756E-04 0.006 +38 -2.1378407444E+00 3.756E-04 0.026 +39 -2.1378408169E+00 1.634E-04 0.006 +40 -2.1378407799E+00 2.219E-04 0.008 +41 -2.1378407461E+00 3.000E-04 0.008 +42 -2.1378407019E+00 3.343E-04 0.011 +43 -2.1378408313E+00 2.229E-05 0.007 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.1378408362E+00 (Ha/atom) +Total free energy : -8.5513633446E+00 (Ha) +Kinetic energy : 3.9313180711E+00 (Ha) +Exchange correlation energy : -3.3430425782E+00 (Ha) +Self and correction energy : -1.6464966700E+01 (Ha) +RMS force : 2.0822236462E-01 (Ha/Bohr) +Maximum force : 2.2393471911E-01 (Ha/Bohr) +Time for force calculation : 0.010 (sec) +Relax step time : 0.787 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#12) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.1551249875E+00 2.137E-02 0.033 +2 -2.1556533261E+00 1.005E-02 0.021 +3 -2.1558074094E+00 3.867E-03 0.019 +4 -2.1558310349E+00 2.284E-03 0.018 +5 -2.1558391448E+00 1.149E-03 0.021 +6 -2.1558419508E+00 8.816E-04 0.020 +7 -2.1558435443E+00 4.802E-04 0.025 +8 -2.1558439574E+00 4.393E-04 0.014 +9 -2.1558444595E+00 3.578E-04 0.019 +10 -2.1558448404E+00 2.119E-04 0.022 +11 -2.1558451263E+00 2.756E-04 0.016 +12 -2.1558449450E+00 2.488E-04 0.019 +13 -2.1558451668E+00 1.182E-04 0.012 +14 -2.1558451615E+00 1.787E-04 0.012 +15 -2.1558449470E+00 2.446E-04 0.018 +16 -2.1558450744E+00 1.938E-04 0.024 +17 -2.1558450217E+00 1.107E-04 0.011 +18 -2.1558449992E+00 1.032E-04 0.009 +19 -2.1558449377E+00 2.720E-04 0.012 +20 -2.1558448157E+00 3.572E-04 0.024 +21 -2.1558449206E+00 4.162E-04 0.018 +22 -2.1558447662E+00 4.286E-04 0.021 +23 -2.1558449141E+00 2.774E-04 0.016 +24 -2.1558452995E+00 1.419E-04 0.012 +25 -2.1558452750E+00 7.074E-05 0.012 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.1558452649E+00 (Ha/atom) +Total free energy : -8.6233810594E+00 (Ha) +Kinetic energy : 3.8238717915E+00 (Ha) +Exchange correlation energy : -3.3121621381E+00 (Ha) +Self and correction energy : -1.6363352727E+01 (Ha) +RMS force : 1.5379131466E-01 (Ha/Bohr) +Maximum force : 1.6711932576E-01 (Ha/Bohr) +Time for force calculation : 0.005 (sec) +Relax step time : 0.499 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#13) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.1684500290E+00 2.184E-02 0.034 +2 -2.1690056921E+00 1.022E-02 0.021 +3 -2.1691659947E+00 3.958E-03 0.019 +4 -2.1691899082E+00 2.269E-03 0.017 +5 -2.1691978183E+00 1.058E-03 0.021 +6 -2.1692003817E+00 8.557E-04 0.019 +7 -2.1692017285E+00 4.770E-04 0.024 +8 -2.1692021798E+00 3.833E-04 0.015 +9 -2.1692026633E+00 2.666E-04 0.018 +10 -2.1692027986E+00 2.525E-04 0.016 +11 -2.1692027283E+00 2.621E-04 0.019 +12 -2.1692031414E+00 1.474E-04 0.022 +13 -2.1692032298E+00 1.517E-04 0.012 +14 -2.1692031752E+00 2.142E-04 0.016 +15 -2.1692031030E+00 2.465E-04 0.020 +16 -2.1692033014E+00 1.052E-04 0.015 +17 -2.1692030540E+00 2.203E-04 0.011 +18 -2.1692027166E+00 4.867E-04 0.017 +19 -2.1692026017E+00 5.174E-04 0.024 +20 -2.1692028817E+00 2.420E-04 0.010 +21 -2.1692030388E+00 1.753E-04 0.006 +22 -2.1692030738E+00 1.080E-04 0.009 +23 -2.1692030295E+00 1.702E-04 0.009 +24 -2.1692030347E+00 1.418E-04 0.011 +25 -2.1692029335E+00 3.713E-04 0.009 +26 -2.1692028175E+00 4.656E-04 0.020 +27 -2.1692029949E+00 1.671E-04 0.014 +28 -2.1692030084E+00 2.460E-04 0.008 +29 -2.1692027822E+00 4.772E-04 0.012 +30 -2.1692025928E+00 4.932E-04 0.015 +31 -2.1692028492E+00 4.091E-04 0.010 +32 -2.1692028653E+00 2.515E-04 0.009 +33 -2.1692031217E+00 1.504E-04 0.008 +34 -2.1692032799E+00 6.889E-05 0.007 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.1692032719E+00 (Ha/atom) +Total free energy : -8.6768130875E+00 (Ha) +Kinetic energy : 3.7274466699E+00 (Ha) +Exchange correlation energy : -3.2838512591E+00 (Ha) +Self and correction energy : -1.6294706373E+01 (Ha) +RMS force : 1.1457125635E-01 (Ha/Bohr) +Maximum force : 1.2553513739E-01 (Ha/Bohr) +Time for force calculation : 0.010 (sec) +Relax step time : 0.569 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#14) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.1783723010E+00 2.326E-02 0.035 +2 -2.1789995518E+00 1.079E-02 0.022 +3 -2.1791772692E+00 4.120E-03 0.021 +4 -2.1792043765E+00 2.445E-03 0.016 +5 -2.1792138301E+00 1.254E-03 0.018 +6 -2.1792170843E+00 9.786E-04 0.019 +7 -2.1792189014E+00 6.178E-04 0.020 +8 -2.1792198437E+00 4.383E-04 0.018 +9 -2.1792203811E+00 3.370E-04 0.017 +10 -2.1792204815E+00 2.153E-04 0.020 +11 -2.1792205288E+00 1.668E-04 0.014 +12 -2.1792206552E+00 1.467E-04 0.015 +13 -2.1792207486E+00 3.512E-04 0.018 +14 -2.1792206395E+00 3.530E-04 0.035 +15 -2.1792206514E+00 1.041E-04 0.013 +16 -2.1792206957E+00 7.093E-05 0.013 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.1792207069E+00 (Ha/atom) +Total free energy : -8.7168828275E+00 (Ha) +Kinetic energy : 3.6428220225E+00 (Ha) +Exchange correlation energy : -3.2583809702E+00 (Ha) +Self and correction energy : -1.6259606715E+01 (Ha) +RMS force : 8.6429658980E-02 (Ha/Bohr) +Maximum force : 9.5465042753E-02 (Ha/Bohr) +Time for force calculation : 0.005 (sec) +Relax step time : 0.349 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#15) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.1859052195E+00 2.429E-02 0.035 +2 -2.1865916039E+00 1.142E-02 0.023 +3 -2.1867940091E+00 4.388E-03 0.020 +4 -2.1868247442E+00 2.552E-03 0.018 +5 -2.1868352842E+00 1.282E-03 0.019 +6 -2.1868392459E+00 1.071E-03 0.014 +7 -2.1868413833E+00 6.206E-04 0.018 +8 -2.1868422988E+00 4.848E-04 0.013 +9 -2.1868428477E+00 4.058E-04 0.017 +10 -2.1868431209E+00 3.634E-04 0.019 +11 -2.1868432834E+00 2.969E-04 0.020 +12 -2.1868433164E+00 2.567E-04 0.017 +13 -2.1868432836E+00 2.128E-04 0.021 +14 -2.1868432440E+00 3.175E-04 0.011 +15 -2.1868431438E+00 5.603E-04 0.019 +16 -2.1868432484E+00 4.519E-04 0.019 +17 -2.1868433218E+00 1.501E-04 0.010 +18 -2.1868434286E+00 1.161E-04 0.009 +19 -2.1868434456E+00 8.698E-05 0.012 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.1868434639E+00 (Ha/atom) +Total free energy : -8.7473738557E+00 (Ha) +Kinetic energy : 3.5703381453E+00 (Ha) +Exchange correlation energy : -3.2359562249E+00 (Ha) +Self and correction energy : -1.6252347542E+01 (Ha) +RMS force : 6.6255021449E-02 (Ha/Bohr) +Maximum force : 7.3907710158E-02 (Ha/Bohr) +Time for force calculation : 0.010 (sec) +Relax step time : 0.411 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#16) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.1917107465E+00 2.576E-02 0.035 +2 -2.1924617356E+00 1.197E-02 0.023 +3 -2.1926824773E+00 4.617E-03 0.018 +4 -2.1927158702E+00 2.691E-03 0.020 +5 -2.1927276372E+00 1.314E-03 0.018 +6 -2.1927316910E+00 9.393E-04 0.016 +7 -2.1927335728E+00 6.953E-04 0.017 +8 -2.1927346753E+00 4.227E-04 0.016 +9 -2.1927350498E+00 3.100E-04 0.014 +10 -2.1927353001E+00 2.584E-04 0.013 +11 -2.1927354107E+00 2.638E-04 0.015 +12 -2.1927355134E+00 1.807E-04 0.017 +13 -2.1927354231E+00 2.633E-04 0.011 +14 -2.1927354349E+00 3.155E-04 0.017 +15 -2.1927354276E+00 3.027E-04 0.014 +16 -2.1927353770E+00 4.495E-04 0.017 +17 -2.1927354555E+00 2.666E-04 0.015 +18 -2.1927355483E+00 9.808E-05 0.009 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.1927355443E+00 (Ha/atom) +Total free energy : -8.7709421772E+00 (Ha) +Kinetic energy : 3.5096494184E+00 (Ha) +Exchange correlation energy : -3.2166256132E+00 (Ha) +Self and correction energy : -1.6264320777E+01 (Ha) +RMS force : 5.1509115575E-02 (Ha/Bohr) +Maximum force : 5.8318648402E-02 (Ha/Bohr) +Time for force calculation : 0.010 (sec) +Relax step time : 0.345 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#17) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.1962546011E+00 2.638E-02 0.034 +2 -2.1970549974E+00 1.256E-02 0.027 +3 -2.1972944066E+00 4.867E-03 0.023 +4 -2.1973316845E+00 2.859E-03 0.015 +5 -2.1973447987E+00 1.451E-03 0.015 +6 -2.1973492859E+00 1.212E-03 0.020 +7 -2.1973514473E+00 8.630E-04 0.022 +8 -2.1973522537E+00 5.666E-04 0.018 +9 -2.1973529091E+00 4.209E-04 0.017 +10 -2.1973534009E+00 2.502E-04 0.018 +11 -2.1973534236E+00 3.039E-04 0.017 +12 -2.1973535182E+00 3.186E-04 0.020 +13 -2.1973535131E+00 3.199E-04 0.016 +14 -2.1973534800E+00 4.478E-04 0.019 +15 -2.1973538020E+00 2.400E-04 0.018 +16 -2.1973536040E+00 3.237E-04 0.015 +17 -2.1973536456E+00 3.930E-04 0.022 +18 -2.1973537027E+00 1.646E-04 0.017 +19 -2.1973536251E+00 2.440E-04 0.013 +20 -2.1973535176E+00 3.813E-04 0.020 +21 -2.1973535548E+00 3.231E-04 0.018 +22 -2.1973537799E+00 9.438E-05 0.016 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.1973537716E+00 (Ha/atom) +Total free energy : -8.7894150863E+00 (Ha) +Kinetic energy : 3.4597960764E+00 (Ha) +Exchange correlation energy : -3.2002850498E+00 (Ha) +Self and correction energy : -1.6286693729E+01 (Ha) +RMS force : 4.0480751220E-02 (Ha/Bohr) +Maximum force : 4.6878715892E-02 (Ha/Bohr) +Time for force calculation : 0.005 (sec) +Relax step time : 0.460 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#18) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.1998489102E+00 2.711E-02 0.037 +2 -2.2007017121E+00 1.263E-02 0.023 +3 -2.2009514994E+00 4.825E-03 0.023 +4 -2.2009892059E+00 2.883E-03 0.015 +5 -2.2010022851E+00 1.492E-03 0.021 +6 -2.2010068216E+00 1.135E-03 0.015 +7 -2.2010092345E+00 7.180E-04 0.015 +8 -2.2010103797E+00 5.114E-04 0.014 +9 -2.2010110661E+00 4.749E-04 0.019 +10 -2.2010110549E+00 4.955E-04 0.026 +11 -2.2010109525E+00 5.448E-04 0.025 +12 -2.2010108943E+00 4.920E-04 0.024 +13 -2.2010111274E+00 3.393E-04 0.010 +14 -2.2010112801E+00 2.981E-04 0.012 +15 -2.2010115960E+00 2.438E-04 0.010 +16 -2.2010115959E+00 3.275E-04 0.011 +17 -2.2010114447E+00 3.124E-04 0.017 +18 -2.2010114794E+00 2.071E-04 0.016 +19 -2.2010115596E+00 1.308E-04 0.007 +20 -2.2010116881E+00 2.094E-04 0.008 +21 -2.2010116856E+00 2.107E-04 0.011 +22 -2.2010116381E+00 1.852E-04 0.013 +23 -2.2010115336E+00 3.827E-04 0.007 +24 -2.2010115112E+00 3.852E-04 0.016 +25 -2.2010116336E+00 1.028E-04 0.007 +26 -2.2010116095E+00 1.804E-04 0.005 +27 -2.2010115821E+00 2.930E-04 0.008 +28 -2.2010115624E+00 3.849E-04 0.013 +29 -2.2010116186E+00 1.342E-04 0.011 +30 -2.2010116216E+00 1.115E-04 0.006 +31 -2.2010116450E+00 1.927E-04 0.006 +32 -2.2010116347E+00 2.226E-04 0.011 +33 -2.2010116717E+00 1.325E-04 0.007 +34 -2.2010116583E+00 2.752E-04 0.006 +35 -2.2010116553E+00 1.501E-04 0.009 +36 -2.2010116634E+00 4.092E-05 0.007 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2010116638E+00 (Ha/atom) +Total free energy : -8.8040466550E+00 (Ha) +Kinetic energy : 3.4197798974E+00 (Ha) +Exchange correlation energy : -3.1868032069E+00 (Ha) +Self and correction energy : -1.6312136366E+01 (Ha) +RMS force : 3.1994064311E-02 (Ha/Bohr) +Maximum force : 3.8357552999E-02 (Ha/Bohr) +Time for force calculation : 0.005 (sec) +Relax step time : 0.543 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#19) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.2027579232E+00 2.734E-02 0.035 +2 -2.2036197008E+00 1.269E-02 0.023 +3 -2.2038710441E+00 4.842E-03 0.023 +4 -2.2039085512E+00 2.847E-03 0.015 +5 -2.2039215621E+00 1.395E-03 0.019 +6 -2.2039258392E+00 1.247E-03 0.020 +7 -2.2039280883E+00 8.649E-04 0.023 +8 -2.2039292403E+00 6.256E-04 0.021 +9 -2.2039299152E+00 4.389E-04 0.019 +10 -2.2039302654E+00 3.474E-04 0.018 +11 -2.2039305116E+00 2.744E-04 0.018 +12 -2.2039305687E+00 1.694E-04 0.018 +13 -2.2039306462E+00 3.403E-04 0.012 +14 -2.2039305399E+00 4.083E-04 0.024 +15 -2.2039306217E+00 1.617E-04 0.017 +16 -2.2039306236E+00 2.219E-04 0.013 +17 -2.2039305684E+00 3.592E-04 0.017 +18 -2.2039305897E+00 2.879E-04 0.020 +19 -2.2039306725E+00 1.656E-04 0.019 +20 -2.2039305394E+00 3.897E-04 0.012 +21 -2.2039301925E+00 5.340E-04 0.018 +22 -2.2039303864E+00 3.426E-04 0.016 +23 -2.2039305667E+00 2.377E-04 0.009 +24 -2.2039306984E+00 1.723E-04 0.010 +25 -2.2039307322E+00 7.306E-05 0.007 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2039307330E+00 (Ha/atom) +Total free energy : -8.8157229321E+00 (Ha) +Kinetic energy : 3.3883331816E+00 (Ha) +Exchange correlation energy : -3.1759415001E+00 (Ha) +Self and correction energy : -1.6335698241E+01 (Ha) +RMS force : 2.5289304435E-02 (Ha/Bohr) +Maximum force : 3.1910637115E-02 (Ha/Bohr) +Time for force calculation : 0.009 (sec) +Relax step time : 0.491 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#20) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.2050747025E+00 2.730E-02 0.035 +2 -2.2059501059E+00 1.294E-02 0.023 +3 -2.2062172764E+00 5.097E-03 0.019 +4 -2.2062568149E+00 2.981E-03 0.022 +5 -2.2062698484E+00 1.570E-03 0.022 +6 -2.2062746504E+00 1.353E-03 0.022 +7 -2.2062770915E+00 8.164E-04 0.034 +8 -2.2062784632E+00 5.735E-04 0.020 +9 -2.2062793438E+00 5.220E-04 0.020 +10 -2.2062791630E+00 4.778E-04 0.039 +11 -2.2062798286E+00 3.361E-04 0.023 +12 -2.2062798256E+00 3.365E-04 0.018 +13 -2.2062799270E+00 2.834E-04 0.028 +14 -2.2062800222E+00 1.508E-04 0.012 +15 -2.2062800983E+00 2.961E-04 0.036 +16 -2.2062799400E+00 4.170E-04 0.026 +17 -2.2062799871E+00 3.336E-04 0.030 +18 -2.2062800213E+00 1.759E-04 0.016 +19 -2.2062799175E+00 4.999E-04 0.008 +20 -2.2062798864E+00 5.081E-04 0.027 +21 -2.2062800919E+00 9.911E-05 0.010 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2062800971E+00 (Ha/atom) +Total free energy : -8.8251203885E+00 (Ha) +Kinetic energy : 3.3639759920E+00 (Ha) +Exchange correlation energy : -3.1673496348E+00 (Ha) +Self and correction energy : -1.6354994913E+01 (Ha) +RMS force : 1.9975496416E-02 (Ha/Bohr) +Maximum force : 2.6990060261E-02 (Ha/Bohr) +Time for force calculation : 0.009 (sec) +Relax step time : 0.553 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#21) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.2070279119E+00 2.700E-02 0.036 +2 -2.2078810410E+00 1.271E-02 0.023 +3 -2.2081362943E+00 4.799E-03 0.024 +4 -2.2081726079E+00 2.636E-03 0.019 +5 -2.2081849412E+00 1.475E-03 0.014 +6 -2.2081894325E+00 1.145E-03 0.015 +7 -2.2081920069E+00 8.875E-04 0.022 +8 -2.2081929363E+00 5.830E-04 0.019 +9 -2.2081935233E+00 4.213E-04 0.016 +10 -2.2081939348E+00 3.048E-04 0.016 +11 -2.2081943299E+00 3.359E-04 0.018 +12 -2.2081943172E+00 3.109E-04 0.021 +13 -2.2081942355E+00 2.007E-04 0.013 +14 -2.2081942402E+00 2.615E-04 0.015 +15 -2.2081943186E+00 2.921E-04 0.021 +16 -2.2081943440E+00 3.106E-04 0.016 +17 -2.2081942463E+00 4.435E-04 0.018 +18 -2.2081943002E+00 3.824E-04 0.019 +19 -2.2081944460E+00 1.779E-04 0.011 +20 -2.2081942516E+00 5.306E-04 0.008 +21 -2.2081938907E+00 7.232E-04 0.024 +22 -2.2081936277E+00 6.081E-04 0.016 +23 -2.2081941353E+00 3.090E-04 0.012 +24 -2.2081944512E+00 1.890E-04 0.008 +25 -2.2081945681E+00 7.304E-05 0.009 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2081945571E+00 (Ha/atom) +Total free energy : -8.8327782283E+00 (Ha) +Kinetic energy : 3.3452443196E+00 (Ha) +Exchange correlation energy : -3.1606303202E+00 (Ha) +Self and correction energy : -1.6369809528E+01 (Ha) +RMS force : 1.5828204172E-02 (Ha/Bohr) +Maximum force : 2.3002907108E-02 (Ha/Bohr) +Time for force calculation : 0.009 (sec) +Relax step time : 0.479 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#22) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.2086746638E+00 2.599E-02 0.036 +2 -2.2094638980E+00 1.241E-02 0.023 +3 -2.2097133088E+00 4.922E-03 0.018 +4 -2.2097489773E+00 2.783E-03 0.017 +5 -2.2097601564E+00 1.326E-03 0.015 +6 -2.2097639185E+00 1.079E-03 0.016 +7 -2.2097661103E+00 6.866E-04 0.017 +8 -2.2097670465E+00 5.298E-04 0.015 +9 -2.2097675314E+00 3.667E-04 0.016 +10 -2.2097680117E+00 2.926E-04 0.014 +11 -2.2097680972E+00 2.392E-04 0.018 +12 -2.2097681784E+00 1.986E-04 0.016 +13 -2.2097681135E+00 2.409E-04 0.018 +14 -2.2097681393E+00 2.318E-04 0.020 +15 -2.2097681603E+00 1.743E-04 0.011 +16 -2.2097681776E+00 1.329E-04 0.010 +17 -2.2097681821E+00 1.687E-04 0.010 +18 -2.2097680794E+00 3.356E-04 0.013 +19 -2.2097679815E+00 3.536E-04 0.018 +20 -2.2097680211E+00 2.880E-04 0.015 +21 -2.2097680988E+00 1.815E-04 0.011 +22 -2.2097681908E+00 1.905E-04 0.009 +23 -2.2097681941E+00 1.967E-04 0.010 +24 -2.2097682419E+00 1.087E-04 0.011 +25 -2.2097682689E+00 1.768E-04 0.006 +26 -2.2097682295E+00 2.095E-04 0.012 +27 -2.2097682774E+00 9.246E-05 0.008 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2097682683E+00 (Ha/atom) +Total free energy : -8.8390730734E+00 (Ha) +Kinetic energy : 3.3308197609E+00 (Ha) +Exchange correlation energy : -3.1554035750E+00 (Ha) +Self and correction energy : -1.6381113275E+01 (Ha) +RMS force : 1.2603261785E-02 (Ha/Bohr) +Maximum force : 1.9248656336E-02 (Ha/Bohr) +Time for force calculation : 0.009 (sec) +Relax step time : 0.448 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#23) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.2100355705E+00 2.545E-02 0.036 +2 -2.2107806774E+00 1.176E-02 0.023 +3 -2.2110006651E+00 4.532E-03 0.019 +4 -2.2110299614E+00 2.557E-03 0.019 +5 -2.2110392046E+00 1.194E-03 0.016 +6 -2.2110419761E+00 9.081E-04 0.016 +7 -2.2110436878E+00 5.822E-04 0.017 +8 -2.2110445469E+00 4.758E-04 0.019 +9 -2.2110447963E+00 3.101E-04 0.020 +10 -2.2110448721E+00 2.440E-04 0.016 +11 -2.2110451283E+00 1.855E-04 0.018 +12 -2.2110450892E+00 1.384E-04 0.016 +13 -2.2110452837E+00 1.015E-04 0.018 +14 -2.2110451568E+00 9.156E-05 0.014 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2110451744E+00 (Ha/atom) +Total free energy : -8.8441806975E+00 (Ha) +Kinetic energy : 3.3198245897E+00 (Ha) +Exchange correlation energy : -3.1513906357E+00 (Ha) +Self and correction energy : -1.6389930071E+01 (Ha) +RMS force : 9.9602709253E-03 (Ha/Bohr) +Maximum force : 1.5282519536E-02 (Ha/Bohr) +Time for force calculation : 0.009 (sec) +Relax step time : 0.301 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#24) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.2110721058E+00 2.420E-02 0.036 +2 -2.2117626458E+00 1.161E-02 0.024 +3 -2.2119818835E+00 4.682E-03 0.022 +4 -2.2120117694E+00 2.719E-03 0.022 +5 -2.2120206199E+00 1.310E-03 0.019 +6 -2.2120238460E+00 9.417E-04 0.016 +7 -2.2120260728E+00 6.369E-04 0.018 +8 -2.2120266871E+00 5.310E-04 0.020 +9 -2.2120269356E+00 4.958E-04 0.018 +10 -2.2120274693E+00 3.655E-04 0.021 +11 -2.2120276968E+00 2.994E-04 0.013 +12 -2.2120276297E+00 3.450E-04 0.018 +13 -2.2120278947E+00 2.292E-04 0.016 +14 -2.2120279340E+00 9.967E-05 0.012 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2120279153E+00 (Ha/atom) +Total free energy : -8.8481116611E+00 (Ha) +Kinetic energy : 3.3118346829E+00 (Ha) +Exchange correlation energy : -3.1484469003E+00 (Ha) +Self and correction energy : -1.6396722345E+01 (Ha) +RMS force : 7.4858833106E-03 (Ha/Bohr) +Maximum force : 1.1242521668E-02 (Ha/Bohr) +Time for force calculation : 0.009 (sec) +Relax step time : 0.311 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#25) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.2117777713E+00 2.398E-02 0.035 +2 -2.2124507664E+00 1.137E-02 0.022 +3 -2.2126571775E+00 4.476E-03 0.020 +4 -2.2126845210E+00 2.572E-03 0.022 +5 -2.2126928049E+00 1.228E-03 0.018 +6 -2.2126956333E+00 9.334E-04 0.019 +7 -2.2126969403E+00 6.570E-04 0.019 +8 -2.2126975357E+00 4.361E-04 0.016 +9 -2.2126982028E+00 2.672E-04 0.017 +10 -2.2126982926E+00 2.560E-04 0.014 +11 -2.2126982823E+00 3.793E-04 0.016 +12 -2.2126985589E+00 2.361E-04 0.019 +13 -2.2126985552E+00 1.469E-04 0.011 +14 -2.2126985203E+00 1.695E-04 0.013 +15 -2.2126983110E+00 3.100E-04 0.015 +16 -2.2126981213E+00 3.998E-04 0.024 +17 -2.2126982416E+00 3.427E-04 0.018 +18 -2.2126985893E+00 2.099E-04 0.007 +19 -2.2126986140E+00 1.040E-04 0.007 +20 -2.2126986088E+00 1.873E-04 0.006 +21 -2.2126986058E+00 1.999E-04 0.011 +22 -2.2126986545E+00 2.868E-04 0.008 +23 -2.2126982765E+00 5.363E-04 0.010 +24 -2.2126978950E+00 5.358E-04 0.014 +25 -2.2126984711E+00 2.714E-04 0.006 +26 -2.2126984798E+00 4.079E-04 0.007 +27 -2.2126984371E+00 4.656E-04 0.011 +28 -2.2126985823E+00 1.605E-04 0.008 +29 -2.2126984186E+00 3.765E-04 0.006 +30 -2.2126978844E+00 5.955E-04 0.010 +31 -2.2126976643E+00 6.013E-04 0.011 +32 -2.2126983714E+00 2.891E-04 0.006 +33 -2.2126985799E+00 2.379E-04 0.006 +34 -2.2126986307E+00 1.007E-04 0.007 +35 -2.2126986227E+00 1.476E-04 0.006 +36 -2.2126985527E+00 2.990E-04 0.007 +37 -2.2126984632E+00 3.497E-04 0.008 +38 -2.2126985757E+00 1.868E-04 0.007 +39 -2.2126986090E+00 1.711E-04 0.005 +40 -2.2126986223E+00 1.710E-04 0.011 +41 -2.2126986475E+00 5.221E-05 0.006 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2126986488E+00 (Ha/atom) +Total free energy : -8.8507945953E+00 (Ha) +Kinetic energy : 3.3064899690E+00 (Ha) +Exchange correlation energy : -3.1464955699E+00 (Ha) +Self and correction energy : -1.6401445545E+01 (Ha) +RMS force : 4.6822011679E-03 (Ha/Bohr) +Maximum force : 6.6855181949E-03 (Ha/Bohr) +Time for force calculation : 0.009 (sec) +Relax step time : 0.570 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#26) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.2125280723E+00 1.705E-02 0.033 +2 -2.2128675957E+00 8.052E-03 0.019 +3 -2.2129692049E+00 3.215E-03 0.016 +4 -2.2129837256E+00 1.735E-03 0.015 +5 -2.2129885130E+00 8.282E-04 0.014 +6 -2.2129897690E+00 6.383E-04 0.014 +7 -2.2129906494E+00 4.037E-04 0.015 +8 -2.2129909937E+00 3.052E-04 0.016 +9 -2.2129910896E+00 1.979E-04 0.016 +10 -2.2129911439E+00 1.302E-04 0.011 +11 -2.2129911607E+00 2.058E-04 0.012 +12 -2.2129911783E+00 1.949E-04 0.019 +13 -2.2129911928E+00 2.305E-04 0.011 +14 -2.2129911622E+00 3.424E-04 0.017 +15 -2.2129911913E+00 1.258E-04 0.016 +16 -2.2129912585E+00 8.231E-05 0.008 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2129912432E+00 (Ha/atom) +Total free energy : -8.8519649729E+00 (Ha) +Kinetic energy : 3.3042815592E+00 (Ha) +Exchange correlation energy : -3.1456696295E+00 (Ha) +Self and correction energy : -1.6403536677E+01 (Ha) +RMS force : 2.2936115491E-03 (Ha/Bohr) +Maximum force : 3.1950517985E-03 (Ha/Bohr) +Time for force calculation : 0.009 (sec) +Relax step time : 0.289 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#27) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.2128246955E+00 1.248E-02 0.030 +2 -2.2130091845E+00 6.112E-03 0.018 +3 -2.2130666647E+00 2.396E-03 0.016 +4 -2.2130749686E+00 1.351E-03 0.012 +5 -2.2130779189E+00 6.938E-04 0.012 +6 -2.2130786013E+00 5.717E-04 0.012 +7 -2.2130796380E+00 3.434E-04 0.014 +8 -2.2130798840E+00 2.010E-04 0.014 +9 -2.2130799399E+00 2.404E-04 0.011 +10 -2.2130800037E+00 1.845E-04 0.013 +11 -2.2130800382E+00 2.571E-04 0.010 +12 -2.2130799688E+00 3.898E-04 0.017 +13 -2.2130799820E+00 3.060E-04 0.018 +14 -2.2130800915E+00 1.627E-04 0.009 +15 -2.2130800875E+00 2.091E-04 0.011 +16 -2.2130800830E+00 1.943E-04 0.013 +17 -2.2130800573E+00 2.209E-04 0.008 +18 -2.2130800575E+00 2.591E-04 0.013 +19 -2.2130799180E+00 5.253E-04 0.010 +20 -2.2130798149E+00 6.145E-04 0.020 +21 -2.2130801160E+00 1.736E-04 0.012 +22 -2.2130800458E+00 2.735E-04 0.008 +23 -2.2130796936E+00 6.089E-04 0.013 +24 -2.2130793023E+00 7.693E-04 0.023 +25 -2.2130800348E+00 3.943E-04 0.012 +26 -2.2130801520E+00 1.810E-04 0.008 +27 -2.2130801004E+00 2.434E-04 0.007 +28 -2.2130801057E+00 2.475E-04 0.008 +29 -2.2130800634E+00 2.619E-04 0.008 +30 -2.2130798481E+00 5.997E-04 0.007 +31 -2.2130797810E+00 6.875E-04 0.013 +32 -2.2130801470E+00 1.458E-04 0.009 +33 -2.2130801192E+00 5.514E-05 0.005 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2130801351E+00 (Ha/atom) +Total free energy : -8.8523205403E+00 (Ha) +Kinetic energy : 3.3035341728E+00 (Ha) +Exchange correlation energy : -3.1454053496E+00 (Ha) +Self and correction energy : -1.6404174818E+01 (Ha) +RMS force : 5.3335926190E-05 (Ha/Bohr) +Maximum force : 7.5028868734E-05 (Ha/Bohr) +Time for force calculation : 0.005 (sec) +Relax step time : 0.465 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#28) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.2130782518E+00 1.005E-03 0.015 +2 -2.2130795240E+00 5.305E-04 0.010 +3 -2.2130800835E+00 3.147E-04 0.010 +4 -2.2130800462E+00 2.900E-04 0.012 +5 -2.2130800772E+00 2.257E-04 0.009 +6 -2.2130801138E+00 1.080E-04 0.010 +7 -2.2130800464E+00 1.392E-04 0.007 +8 -2.2130800806E+00 3.136E-04 0.012 +9 -2.2130798667E+00 3.604E-04 0.017 +10 -2.2130799987E+00 2.453E-04 0.009 +11 -2.2130799505E+00 2.814E-04 0.006 +12 -2.2130791514E+00 6.921E-04 0.009 +13 -2.2130789337E+00 7.496E-04 0.016 +14 -2.2130798907E+00 2.698E-04 0.006 +15 -2.2130801280E+00 3.087E-04 0.006 +16 -2.2130800888E+00 2.312E-04 0.008 +17 -2.2130801523E+00 1.291E-04 0.007 +18 -2.2130801519E+00 1.193E-04 0.006 +19 -2.2130801663E+00 1.238E-04 0.006 +20 -2.2130800234E+00 4.141E-04 0.007 +21 -2.2130799577E+00 4.989E-04 0.013 +22 -2.2130801255E+00 8.417E-05 0.008 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2130801312E+00 (Ha/atom) +Total free energy : -8.8523205249E+00 (Ha) +Kinetic energy : 3.3035390761E+00 (Ha) +Exchange correlation energy : -3.1454061550E+00 (Ha) +Self and correction energy : -1.6404174972E+01 (Ha) +RMS force : 9.6233434120E-06 (Ha/Bohr) +Maximum force : 1.2133621837E-05 (Ha/Bohr) +Time for force calculation : 0.005 (sec) +Relax step time : 0.250 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#29) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.2130801597E+00 8.768E-05 0.010 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2130801597E+00 (Ha/atom) +Total free energy : -8.8523206390E+00 (Ha) +Kinetic energy : 3.3035387186E+00 (Ha) +Exchange correlation energy : -3.1454060940E+00 (Ha) +Self and correction energy : -1.6404174977E+01 (Ha) +RMS force : 1.6473515106E-06 (Ha/Bohr) +Maximum force : 2.0112477271E-06 (Ha/Bohr) +Time for force calculation : 0.009 (sec) +Relax step time : 0.035 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#30) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.2130801594E+00 8.927E-05 0.009 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2130801594E+00 (Ha/atom) +Total free energy : -8.8523206374E+00 (Ha) +Kinetic energy : 3.3035386471E+00 (Ha) +Exchange correlation energy : -3.1454060817E+00 (Ha) +Self and correction energy : -1.6404174977E+01 (Ha) +RMS force : 1.8498097108E-07 (Ha/Bohr) +Maximum force : 3.2815391560E-07 (Ha/Bohr) +Time for force calculation : 0.009 (sec) +Relax step time : 0.033 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 18.157 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * +*************************************************************************** + diff --git a/tests/ofdft/Al4_Relax_OFDFT/high_accuracy/output.sparc b/tests/ofdft/Al4_Relax_OFDFT/high_accuracy/output.sparc new file mode 100644 index 00000000..999c5b28 --- /dev/null +++ b/tests/ofdft/Al4_Relax_OFDFT/high_accuracy/output.sparc @@ -0,0 +1,21 @@ +--------------------------------------- +Begin PBS Prologue Wed Oct 27 11:08:42 EDT 2021 +Job ID: 7039993.sched-hive.pace.gatech.edu +User ID: skumar416 +Job name: testing_suite +Queue: hive-interact +End PBS Prologue Wed Oct 27 11:08:42 EDT 2021 +--------------------------------------- +/storage/hive/scratch/5/skumar416/00merge_dev_sparc_10272021/tests_LHQ/Al4_Relax_OFDFT/temp_run +--------------------------------------- +Begin PBS Epilogue Wed Oct 27 11:08:53 EDT 2021 +Job ID: 7039993.sched-hive.pace.gatech.edu +User ID: skumar416 +Job name: testing_suite +Resources: nodes=1:ppn=24,pmem=7gb,walltime=01:00:00,neednodes=1:ppn=24 +Rsrc Used: cput=00:00:23,vmem=896420kb,walltime=00:00:11,mem=38668kb,energy_used=0 +Queue: hive-interact +Nodes: +atl1-1-01-017-3-r.pace.gatech.edu +End PBS Epilogue Wed Oct 27 11:08:54 EDT 2021 +--------------------------------------- diff --git a/tests/ofdft/Al4_Relax_OFDFT/standard/Al4_Relax_OFDFT.inpt b/tests/ofdft/Al4_Relax_OFDFT/standard/Al4_Relax_OFDFT.inpt new file mode 100644 index 00000000..6033ba3c --- /dev/null +++ b/tests/ofdft/Al4_Relax_OFDFT/standard/Al4_Relax_OFDFT.inpt @@ -0,0 +1,17 @@ +# nprocs: 2 + +# Test: Al # +CELL: 8 8 8 +MESH_SPACING: 0.4 +FD_ORDER: 6 +BC: P P P +EXCHANGE_CORRELATION: LDA_PZ + +TOL_PSEUDOCHARGE: 1.00E-08 + +OFDFT_FLAG: 1 +TOL_OFDFT: 1E-4 +OFDFT_LAMBDA: 0.2 + +RELAX_FLAG: 1 +TOL_RELAX: 1e-6 \ No newline at end of file diff --git a/tests/ofdft/Al4_Relax_OFDFT/standard/Al4_Relax_OFDFT.ion b/tests/ofdft/Al4_Relax_OFDFT/standard/Al4_Relax_OFDFT.ion new file mode 100644 index 00000000..c5cdd941 --- /dev/null +++ b/tests/ofdft/Al4_Relax_OFDFT/standard/Al4_Relax_OFDFT.ion @@ -0,0 +1,25 @@ +#========================= +# format of ion file +#========================= +# ATOM_TYPE: +# N_TYPE_ATOM: +# COORD: +# +# ... +# RELAX: +# +# ... + + +# Reminder: when changing number of atoms, change the RELAX flags accordingly +# as well. + +ATOM_TYPE: Al # atom type followed with valence charge +N_TYPE_ATOM: 4 # number of atoms of this type +PSEUDO_POT: ../Al_goodwin.psp8 +COORD: # coordinates follows +3.906121114937479 3.600349911972127 3.883205729583187 +2.249268709399106 3.538783769492768 2.043916121339661 +3.434443975385069 1.645043948699387 1.908579029083997 +1.776364834701239 1.825271908496990 0.209551943581653 + diff --git a/tests/ofdft/Al4_Relax_OFDFT/standard/Al4_Relax_OFDFT.refgeopt b/tests/ofdft/Al4_Relax_OFDFT/standard/Al4_Relax_OFDFT.refgeopt new file mode 100644 index 00000000..598b9fdb --- /dev/null +++ b/tests/ofdft/Al4_Relax_OFDFT/standard/Al4_Relax_OFDFT.refgeopt @@ -0,0 +1,456 @@ +:RELAXSTEP: 1 +:E(Ha): -5.281398771185366E+00 +:R(Bohr): + 3.906121114937479 3.600349911972127 3.883205729583187 + 2.249268709399106 3.538783769492768 2.043916121339661 + 3.434443975385069 1.645043948699387 1.908579029083997 + 1.776364834701239 1.825271908496990 0.209551943581653 +:F(Ha/Bohr): + 0.866177025569615 0.547168077854155 1.329059878275877 + -1.294989830658062 1.852835521662319 0.004406239081843 + 1.476006893711884 -1.799687203286751 0.267162267997239 + -1.047194088623437 -0.600316396229723 -1.600628385354959 +:RELAXSTEP: 2 +:E(Ha): -5.302228831410687E+00 +:R(Bohr): + 3.907158354488218 3.601005141047130 3.884797267375525 + 2.247717970196250 3.541002524120691 2.043921397773127 + 3.436211480966640 1.642888838726364 1.908898953605950 + 1.775110828771785 1.824553034767088 0.207635204833896 +:F(Ha/Bohr): + 0.863100046472916 0.544539315197769 1.323702358977151 + -1.289743411454356 1.843984839932548 0.003400355863875 + 1.469199764643032 -1.790928637004477 0.266272583159079 + -1.042556399661593 -0.597595518125840 -1.593375298000105 +:RELAXSTEP: 3 +:E(Ha): -6.061844651558307E+00 +:R(Bohr): + 3.948687704608515 3.627206464946403 3.948489186922593 + 2.185660036219167 3.629728613693994 2.044085010983185 + 3.506904225882894 1.556715627740495 1.921711057345995 + 1.724946667712317 1.795798832280381 0.130967568336723 +:F(Ha/Bohr): + 0.745331960435051 0.446513456064946 1.119869245432548 + -1.090750638208475 1.516594757612356 -0.029146519318039 + 1.213715307312828 -1.466745795146749 0.230085005008851 + -0.868296629539404 -0.496362418530553 -1.320807731123359 +:RELAXSTEP: 4 +:E(Ha): -6.687944202900329E+00 +:R(Bohr): + 3.991860217435422 3.653070253073909 4.013356349380882 + 2.122479536228900 3.717575653807532 2.042396731738615 + 3.577207315586160 1.471756032531638 1.935038471649047 + 1.674651565172411 1.767047599248194 0.054461270819954 +:F(Ha/Bohr): + 0.634269368632103 0.361341373300451 0.933174029823428 + -0.903836788793798 1.225094389068378 -0.047086253325477 + 0.982480028610174 -1.177050277730130 0.193855873815940 + -0.712912608448479 -0.409385484638700 -1.079943650313892 +:RELAXSTEP: 5 +:E(Ha): -7.194376874110588E+00 +:R(Bohr): + 4.036839090230642 3.678694583160008 4.079531886241115 + 2.058384434114050 3.804452566698473 2.039057635286113 + 3.646879360960202 1.388286142081498 1.948785657182818 + 1.624095749117999 1.738016246721293 7.977877644878451 +:F(Ha/Bohr): + 0.531229137405191 0.289176572432238 0.765230325880785 + -0.730260058555359 0.966770109480746 -0.053908635215725 + 0.774909950409672 -0.920629816077926 0.158009563955249 + -0.575879029259505 -0.335316865835058 -0.869331254620309 +:RELAXSTEP: 6 +:E(Ha): -7.595523024922684E+00 +:R(Bohr): + 4.083908345019275 3.704316908458657 4.147334682896448 + 1.993680158053441 3.890112680952476 2.034281091403993 + 3.715539815227152 1.306714262213146 1.962786004492792 + 1.573070316123026 1.708305687036993 7.900851044795266 +:F(Ha/Bohr): + 0.437320764771761 0.229561129877394 0.616906769554297 + -0.574418556430159 0.744371556467868 -0.052327495779000 + 0.594408392529279 -0.700991279682566 0.123708341964694 + -0.457310600870881 -0.272941406662695 -0.688287615739991 +:RELAXSTEP: 7 +:E(Ha): -7.906793886077164E+00 +:R(Bohr): + 4.133356361675926 3.730273468238802 4.217088553907905 + 1.928730444629539 3.974279041409130 2.028364402576672 + 3.782749786631049 1.227452925304068 1.976773751352306 + 1.521362041486380 1.677444103709272 7.823026115751615 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0.000000498471857 0.000000233495834 0.000000157512622 + -0.000000363045748 0.000001293534005 -0.000000318082278 +:RELAXSTEP: 38 +:E(Ha): -8.852556543103008E+00 +:R(Bohr): + 4.841546523101925 4.652429323321366 6.011367125384933 + 0.841578248391894 4.652356582027455 2.011267853777736 + 4.841513799811600 0.652401209060523 2.011315692813472 + 0.841560063117475 0.652262424251927 6.011302151612357 +:F(Ha/Bohr): + -0.000000368717957 0.000000377185516 0.000000233629025 + 0.000000383428654 0.000000369402949 -0.000000367060664 + -0.000000385208686 -0.000000320085376 -0.000000343719135 + 0.000000370497988 -0.000000426503088 0.000000477150774 diff --git a/tests/ofdft/Al4_Relax_OFDFT/standard/Al4_Relax_OFDFT.refout b/tests/ofdft/Al4_Relax_OFDFT/standard/Al4_Relax_OFDFT.refout new file mode 100644 index 00000000..925b4d56 --- /dev/null +++ b/tests/ofdft/Al4_Relax_OFDFT/standard/Al4_Relax_OFDFT.refout @@ -0,0 +1,1063 @@ +*************************************************************************** +* SPARC (version August 11, 2024) * +* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Start time: Sun Aug 11 16:22:22 2024 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 8 8 8 +LATVEC: +1.000000000000000 0.000000000000000 0.000000000000000 +0.000000000000000 1.000000000000000 0.000000000000000 +0.000000000000000 0.000000000000000 1.000000000000000 +FD_GRID: 20 20 20 +FD_ORDER: 6 +BC: P P P +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +SPIN_TYP: 0 +ELEC_TEMP_TYPE: Gaussian +SMEARING: 0.007349864435 +EXCHANGE_CORRELATION: LDA_PZ +OFDFT_FLAG: 1 +TOL_OFDFT: 1.00E-04 +OFDFT_LAMBDA: 0.2 +RELAX_FLAG: 1 +RELAX_METHOD: LBFGS +RELAX_NITER: 300 +L_HISTORY: 20 +L_FINIT_STP: 0.005 +L_MAXMOV: 0.2 +L_AUTOSCALE: 1 +L_LINEOPT: 1 +L_ICURV: 1 +CALC_STRESS: 0 +CALC_PRES: 0 +TWTIME: 1E+09 +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 6.96E-08 +POISSON_SOLVER: AAR +TOL_POISSON: 1.00E-06 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-08 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +TOL_PRECOND: 1.60E-04 +PRECOND_KERKER_KTF: 1 +PRECOND_KERKER_THRESH: 0.1 +MIXING_PARAMETER: 0.3 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART: 0 +REFERENCE_CUTOFF: 0.5 +RHO_TRIGGER: 4 +NUM_CHEFSI: 1 +FIX_RAND: 0 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_VELS: 1 +PRINT_RESTART: 1 +PRINT_RESTART_FQ: 1 +PRINT_ENERGY_DENSITY: 0 +TOL_RELAX: 1.00E-06 +PRINT_RELAXOUT: 1 +OUTPUT_FILE: ofdft_tests/Al4_Relax_OFDFT/temp_run/Al4_Relax_OFDFT +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +8.000000000000000 0.000000000000000 0.000000000000000 +0.000000000000000 8.000000000000000 0.000000000000000 +0.000000000000000 0.000000000000000 8.000000000000000 +Volume: 5.1200000000E+02 (Bohr^3) +Density: 2.1079326953E-01 (amu/Bohr^3), 2.3621226209E+00 (g/cc) +*************************************************************************** + Parallelization +*************************************************************************** +NP_DOMAIN_PHI_PARAL: 3 4 4 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 48 +Mesh spacing : 0.4 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : ofdft_tests/Al4_Relax_OFDFT/temp_run/Al4_Relax_OFDFT.out +Relax output printed to : ofdft_tests/Al4_Relax_OFDFT/temp_run/Al4_Relax_OFDFT.geopt +Total number of atom types : 1 +Total number of atoms : 4 +Total number of electrons : 12 +Atom type 1 (valence electrons) : Al 3 +Pseudopotential : ofdft_tests/Al4_Relax_OFDFT/Al_goodwin.psp8 +Atomic mass : 26.9815385 +Pseudocharge radii of atom type 1 : 10.80 10.80 10.80 (x, y, z dir) +Number of atoms of type 1 : 4 +Estimated total memory usage : 2.69 MB +Estimated memory per processor : 57.29 kB +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#1) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -1.3103001562E+00 4.016E-02 0.057 +2 -1.3173305839E+00 1.457E-02 0.011 +3 -1.3191937961E+00 1.124E-02 0.007 +4 -1.3200116867E+00 5.221E-03 0.011 +5 -1.3201845289E+00 2.960E-03 0.006 +6 -1.3202501588E+00 2.026E-03 0.008 +7 -1.3202831944E+00 1.606E-03 0.008 +8 -1.3203083203E+00 1.402E-03 0.008 +9 -1.3203256878E+00 1.090E-03 0.008 +10 -1.3203356920E+00 8.311E-04 0.007 +11 -1.3203426795E+00 7.048E-04 0.008 +12 -1.3203457602E+00 5.290E-04 0.010 +13 -1.3203488406E+00 3.638E-04 0.007 +14 -1.3203483731E+00 2.571E-04 0.008 +15 -1.3203489826E+00 2.298E-04 0.007 +16 -1.3203495925E+00 2.354E-04 0.006 +17 -1.3203495838E+00 1.828E-04 0.007 +18 -1.3203494054E+00 1.152E-04 0.006 +19 -1.3203493514E+00 9.234E-05 0.007 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -1.3203496928E+00 (Ha/atom) +Total free energy : -5.2813987712E+00 (Ha) +Kinetic energy : 4.9263473785E+00 (Ha) +Exchange correlation energy : -3.6394741560E+00 (Ha) +Self and correction energy : -1.3187788977E+01 (Ha) +RMS force : 2.0715550440E+00 (Ha/Bohr) +Maximum force : 2.3428286445E+00 (Ha/Bohr) +Time for force calculation : 0.004 (sec) +Relax step time : 0.213 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#2) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -1.3255563418E+00 4.250E-04 0.019 +2 -1.3255571828E+00 1.507E-04 0.006 +3 -1.3255574564E+00 1.521E-04 0.005 +4 -1.3255573697E+00 2.539E-04 0.005 +5 -1.3255571405E+00 2.344E-04 0.007 +6 -1.3255564156E+00 1.803E-04 0.005 +7 -1.3255573408E+00 1.410E-04 0.005 +8 -1.3255574648E+00 1.178E-04 0.005 +9 -1.3255576572E+00 1.078E-04 0.007 +10 -1.3255570371E+00 7.014E-05 0.006 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -1.3255572079E+00 (Ha/atom) +Total free energy : -5.3022288314E+00 (Ha) +Kinetic energy : 4.9244820310E+00 (Ha) +Exchange correlation energy : -3.6388362783E+00 (Ha) +Self and correction energy : -1.3222432631E+01 (Ha) +RMS force : 2.0622809798E+00 (Ha/Bohr) +Maximum force : 2.3317106209E+00 (Ha/Bohr) +Time for force calculation : 0.003 (sec) +Relax step time : 0.083 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#3) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -1.5149960246E+00 4.862E-03 0.011 +2 -1.5153349378E+00 2.592E-03 0.008 +3 -1.5153988062E+00 2.554E-03 0.010 +4 -1.5154396127E+00 1.188E-03 0.009 +5 -1.5154523459E+00 7.437E-04 0.007 +6 -1.5154560368E+00 5.401E-04 0.008 +7 -1.5154583009E+00 4.142E-04 0.007 +8 -1.5154595546E+00 4.689E-04 0.007 +9 -1.5154600289E+00 3.425E-04 0.008 +10 -1.5154602120E+00 1.878E-04 0.006 +11 -1.5154607723E+00 1.778E-04 0.005 +12 -1.5154610387E+00 1.030E-04 0.007 +13 -1.5154600546E+00 4.864E-04 0.005 +14 -1.5154597866E+00 5.478E-04 0.013 +15 -1.5154605164E+00 3.247E-04 0.006 +16 -1.5154612323E+00 1.614E-04 0.005 +17 -1.5154611189E+00 1.171E-04 0.004 +18 -1.5154611521E+00 7.132E-05 0.004 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -1.5154611629E+00 (Ha/atom) +Total free energy : -6.0618446516E+00 (Ha) +Kinetic energy : 4.8413715608E+00 (Ha) +Exchange correlation energy : -3.6096222781E+00 (Ha) +Self and correction energy : -1.4489135212E+01 (Ha) +RMS force : 1.7150322860E+00 (Ha/Bohr) +Maximum force : 1.9176514762E+00 (Ha/Bohr) +Time for force calculation : 0.003 (sec) +Relax step time : 0.140 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#4) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -1.3856017601E+00 1.418E-01 0.015 +2 -1.4989578278E+00 1.049E-01 0.011 +3 -1.5968130765E+00 6.837E-02 0.010 +4 -1.6324558312E+00 5.506E-02 0.010 +5 -1.6556268634E+00 3.500E-02 0.009 +6 -1.6650401750E+00 2.468E-02 0.009 +7 -1.6690191782E+00 1.431E-02 0.009 +8 -1.6705501865E+00 9.911E-03 0.008 +9 -1.6712258024E+00 6.389E-03 0.008 +10 -1.6715690128E+00 4.881E-03 0.009 +11 -1.6717537908E+00 3.643E-03 0.009 +12 -1.6718661117E+00 2.701E-03 0.008 +13 -1.6719222073E+00 2.008E-03 0.008 +14 -1.6719549158E+00 1.417E-03 0.007 +15 -1.6719701301E+00 9.676E-04 0.008 +16 -1.6719768133E+00 6.616E-04 0.007 +17 -1.6719804171E+00 4.784E-04 0.008 +18 -1.6719829857E+00 3.392E-04 0.007 +19 -1.6719844665E+00 3.025E-04 0.005 +20 -1.6719848897E+00 3.057E-04 0.007 +21 -1.6719855704E+00 2.237E-04 0.009 +22 -1.6719857644E+00 1.937E-04 0.006 +23 -1.6719852305E+00 3.922E-04 0.005 +24 -1.6719842631E+00 4.685E-04 0.010 +25 -1.6719847467E+00 2.838E-04 0.006 +26 -1.6719859509E+00 2.883E-04 0.005 +27 -1.6719856024E+00 2.417E-04 0.009 +28 -1.6719856873E+00 2.479E-04 0.005 +29 -1.6719860075E+00 2.093E-04 0.006 +30 -1.6719861003E+00 1.350E-04 0.004 +31 -1.6719860497E+00 1.716E-04 0.005 +32 -1.6719860395E+00 7.992E-05 0.004 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -1.6719860507E+00 (Ha/atom) +Total free energy : -6.6879442029E+00 (Ha) +Kinetic energy : 4.7529724271E+00 (Ha) +Exchange correlation energy : -3.5799161980E+00 (Ha) +Self and correction energy : -1.5482203088E+01 (Ha) +RMS force : 1.4026450063E+00 (Ha/Bohr) +Maximum force : 1.5454107748E+00 (Ha/Bohr) +Time for force calculation : 0.003 (sec) +Relax step time : 0.259 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#5) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -1.7984396667E+00 5.042E-03 0.008 +2 -1.7985528842E+00 2.270E-03 0.006 +3 -1.7985856461E+00 9.311E-04 0.007 +4 -1.7985906203E+00 5.715E-04 0.007 +5 -1.7985932655E+00 2.903E-04 0.006 +6 -1.7985936395E+00 2.334E-04 0.006 +7 -1.7985940181E+00 1.492E-04 0.007 +8 -1.7985941456E+00 1.794E-04 0.010 +9 -1.7985937638E+00 1.931E-04 0.006 +10 -1.7985940945E+00 1.081E-04 0.005 +11 -1.7985944201E+00 1.815E-04 0.003 +12 -1.7985939940E+00 2.742E-04 0.006 +13 -1.7985940487E+00 2.735E-04 0.006 +14 -1.7985941980E+00 2.553E-04 0.005 +15 -1.7985941329E+00 1.598E-04 0.004 +16 -1.7985941231E+00 1.664E-04 0.004 +17 -1.7985941009E+00 1.359E-04 0.005 +18 -1.7985942073E+00 8.403E-05 0.004 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -1.7985942185E+00 (Ha/atom) +Total free energy : -7.1943768741E+00 (Ha) +Kinetic energy : 4.6543720824E+00 (Ha) +Exchange correlation energy : -3.5487994889E+00 (Ha) +Self and correction energy : -1.6175275407E+01 (Ha) +RMS force : 1.1243033904E+00 (Ha/Bohr) +Maximum force : 1.2136769388E+00 (Ha/Bohr) +Time for force calculation : 0.006 (sec) +Relax step time : 0.120 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#6) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -1.8986794681E+00 5.847E-03 0.009 +2 -1.8988299395E+00 2.624E-03 0.007 +3 -1.8988696557E+00 1.047E-03 0.008 +4 -1.8988769640E+00 6.246E-04 0.008 +5 -1.8988797109E+00 2.966E-04 0.008 +6 -1.8988803156E+00 3.194E-04 0.006 +7 -1.8988805914E+00 2.251E-04 0.007 +8 -1.8988808151E+00 1.084E-04 0.004 +9 -1.8988807807E+00 1.318E-04 0.005 +10 -1.8988807292E+00 1.948E-04 0.006 +11 -1.8988807755E+00 1.469E-04 0.006 +12 -1.8988809072E+00 1.381E-04 0.004 +13 -1.8988808230E+00 1.535E-04 0.005 +14 -1.8988811711E+00 1.945E-04 0.004 +15 -1.8988808379E+00 1.881E-04 0.005 +16 -1.8988807535E+00 1.877E-04 0.005 +17 -1.8988807997E+00 1.071E-04 0.005 +18 -1.8988806957E+00 7.365E-05 0.004 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -1.8988807562E+00 (Ha/atom) +Total free energy : -7.5955230249E+00 (Ha) +Kinetic energy : 4.5441012793E+00 (Ha) +Exchange correlation energy : -3.5158372702E+00 (Ha) +Self and correction energy : -1.6586732005E+01 (Ha) +RMS force : 8.8239954873E-01 (Ha/Bohr) +Maximum force : 9.4169201911E-01 (Ha/Bohr) +Time for force calculation : 0.004 (sec) +Relax step time : 0.117 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#7) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -1.9764745879E+00 6.134E-03 0.009 +2 -1.9766411737E+00 2.868E-03 0.005 +3 -1.9766860599E+00 1.064E-03 0.008 +4 -1.9766942502E+00 6.640E-04 0.007 +5 -1.9766967300E+00 3.230E-04 0.007 +6 -1.9766976108E+00 2.995E-04 0.006 +7 -1.9766980003E+00 2.112E-04 0.007 +8 -1.9766983407E+00 1.526E-04 0.005 +9 -1.9766983742E+00 1.789E-04 0.004 +10 -1.9766984795E+00 9.283E-05 0.006 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -1.9766984715E+00 (Ha/atom) +Total free energy : -7.9067938861E+00 (Ha) +Kinetic energy : 4.4240861020E+00 (Ha) +Exchange correlation energy : -3.4813429362E+00 (Ha) +Self and correction energy : -1.6767715268E+01 (Ha) +RMS force : 6.7880442088E-01 (Ha/Bohr) +Maximum force : 7.1415465175E-01 (Ha/Bohr) +Time for force calculation : 0.003 (sec) +Relax step time : 0.077 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#8) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.0357756391E+00 5.848E-03 0.008 +2 -2.0359298995E+00 2.589E-03 0.009 +3 -2.0359701159E+00 1.053E-03 0.007 +4 -2.0359772913E+00 6.166E-04 0.007 +5 -2.0359799780E+00 3.050E-04 0.007 +6 -2.0359807343E+00 2.819E-04 0.005 +7 -2.0359809298E+00 2.005E-04 0.008 +8 -2.0359809982E+00 9.333E-05 0.005 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.0359810291E+00 (Ha/atom) +Total free energy : -8.1439241164E+00 (Ha) +Kinetic energy : 4.2985301967E+00 (Ha) +Exchange correlation energy : -3.4460317697E+00 (Ha) +Self and correction energy : -1.6784917294E+01 (Ha) +RMS force : 5.1312488607E-01 (Ha/Bohr) +Maximum force : 5.3082228187E-01 (Ha/Bohr) +Time for force calculation : 0.006 (sec) +Relax step time : 0.071 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#9) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.0803028251E+00 5.440E-03 0.008 +2 -2.0804312707E+00 2.407E-03 0.005 +3 -2.0804655085E+00 9.387E-04 0.007 +4 -2.0804712413E+00 6.008E-04 0.006 +5 -2.0804734293E+00 3.024E-04 0.006 +6 -2.0804742204E+00 2.281E-04 0.006 +7 -2.0804741785E+00 2.340E-04 0.006 +8 -2.0804736245E+00 2.719E-04 0.006 +9 -2.0804738700E+00 2.017E-04 0.006 +10 -2.0804742055E+00 1.995E-04 0.005 +11 -2.0804743853E+00 1.380E-04 0.007 +12 -2.0804744825E+00 1.090E-04 0.005 +13 -2.0804742912E+00 1.319E-04 0.004 +14 -2.0804742754E+00 1.557E-04 0.005 +15 -2.0804744964E+00 1.027E-04 0.005 +16 -2.0804745641E+00 8.160E-05 0.005 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.0804745632E+00 (Ha/atom) +Total free energy : -8.3218982527E+00 (Ha) +Kinetic energy : 4.1718010747E+00 (Ha) +Exchange correlation energy : -3.4106730848E+00 (Ha) +Self and correction energy : -1.6704746822E+01 (Ha) +RMS force : 3.8270931968E-01 (Ha/Bohr) +Maximum force : 3.9873210885E-01 (Ha/Bohr) +Time for force calculation : 0.003 (sec) +Relax step time : 0.104 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#10) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.1133256957E+00 5.677E-03 0.009 +2 -2.1134650020E+00 2.574E-03 0.007 +3 -2.1135035676E+00 9.900E-04 0.007 +4 -2.1135102355E+00 6.291E-04 0.007 +5 -2.1135127061E+00 3.060E-04 0.007 +6 -2.1135134129E+00 1.712E-04 0.006 +7 -2.1135134442E+00 1.886E-04 0.006 +8 -2.1135134016E+00 1.977E-04 0.007 +9 -2.1135135423E+00 2.650E-04 0.005 +10 -2.1135132940E+00 3.139E-04 0.006 +11 -2.1135136530E+00 1.590E-04 0.006 +12 -2.1135136596E+00 7.934E-05 0.005 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.1135136911E+00 (Ha/atom) +Total free energy : -8.4540547643E+00 (Ha) +Kinetic energy : 4.0482771841E+00 (Ha) +Exchange correlation energy : -3.3760927068E+00 (Ha) +Self and correction energy : -1.6582746928E+01 (Ha) +RMS force : 2.8295437473E-01 (Ha/Bohr) +Maximum force : 3.0003893271E-01 (Ha/Bohr) +Time for force calculation : 0.003 (sec) +Relax step time : 0.087 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#11) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.1377144138E+00 5.566E-03 0.009 +2 -2.1378573611E+00 2.589E-03 0.006 +3 -2.1378946714E+00 1.014E-03 0.009 +4 -2.1379015052E+00 6.607E-04 0.007 +5 -2.1379046093E+00 3.261E-04 0.008 +6 -2.1379053395E+00 2.312E-04 0.006 +7 -2.1379056845E+00 1.334E-04 0.007 +8 -2.1379057982E+00 1.239E-04 0.004 +9 -2.1379059414E+00 1.316E-04 0.007 +10 -2.1379058433E+00 1.050E-04 0.005 +11 -2.1379058841E+00 8.706E-05 0.005 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.1379058705E+00 (Ha/atom) +Total free energy : -8.5516234819E+00 (Ha) +Kinetic energy : 3.9315194596E+00 (Ha) +Exchange correlation energy : -3.3430939999E+00 (Ha) +Self and correction energy : -1.6458894370E+01 (Ha) +RMS force : 2.0851104295E-01 (Ha/Bohr) +Maximum force : 2.2420079491E-01 (Ha/Bohr) +Time for force calculation : 0.003 (sec) +Relax step time : 0.084 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#12) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.1557405989E+00 5.334E-03 0.008 +2 -2.1558647075E+00 2.384E-03 0.004 +3 -2.1558974723E+00 1.000E-03 0.007 +4 -2.1559030032E+00 6.430E-04 0.006 +5 -2.1559055271E+00 4.636E-04 0.007 +6 -2.1559063224E+00 3.659E-04 0.009 +7 -2.1559069172E+00 2.129E-04 0.005 +8 -2.1559071217E+00 1.112E-04 0.004 +9 -2.1559071715E+00 6.078E-05 0.005 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.1559071741E+00 (Ha/atom) +Total free energy : -8.6236286962E+00 (Ha) +Kinetic energy : 3.8241180849E+00 (Ha) +Exchange correlation energy : -3.3122210744E+00 (Ha) +Self and correction energy : -1.6357313946E+01 (Ha) +RMS force : 1.5398123271E-01 (Ha/Bohr) +Maximum force : 1.6738128939E-01 (Ha/Bohr) +Time for force calculation : 0.003 (sec) +Relax step time : 0.067 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#13) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.1690568042E+00 5.996E-03 0.008 +2 -2.1692136785E+00 2.652E-03 0.005 +3 -2.1692531453E+00 9.731E-04 0.007 +4 -2.1692599750E+00 6.338E-04 0.005 +5 -2.1692622991E+00 3.200E-04 0.008 +6 -2.1692632748E+00 1.964E-04 0.006 +7 -2.1692634614E+00 1.363E-04 0.006 +8 -2.1692635107E+00 8.390E-05 0.005 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.1692635505E+00 (Ha/atom) +Total free energy : -8.6770542020E+00 (Ha) +Kinetic energy : 3.7276115620E+00 (Ha) +Exchange correlation energy : -3.2838933249E+00 (Ha) +Self and correction energy : -1.6288636477E+01 (Ha) +RMS force : 1.1468803438E-01 (Ha/Bohr) +Maximum force : 1.2568718093E-01 (Ha/Bohr) +Time for force calculation : 0.005 (sec) +Relax step time : 0.062 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#14) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.1790861889E+00 5.720E-03 0.007 +2 -2.1792315635E+00 2.593E-03 0.005 +3 -2.1792697823E+00 9.792E-04 0.008 +4 -2.1792764813E+00 7.209E-04 0.008 +5 -2.1792791646E+00 3.618E-04 0.007 +6 -2.1792799759E+00 1.876E-04 0.007 +7 -2.1792802892E+00 1.465E-04 0.005 +8 -2.1792804782E+00 7.644E-05 0.006 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.1792804905E+00 (Ha/atom) +Total free energy : -8.7171219618E+00 (Ha) +Kinetic energy : 3.6431424296E+00 (Ha) +Exchange correlation energy : -3.2584599427E+00 (Ha) +Self and correction energy : -1.6253473915E+01 (Ha) +RMS force : 8.6552021361E-02 (Ha/Bohr) +Maximum force : 9.5580797068E-02 (Ha/Bohr) +Time for force calculation : 0.003 (sec) +Relax step time : 0.063 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#15) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.1866822007E+00 6.234E-03 0.009 +2 -2.1868496584E+00 2.763E-03 0.007 +3 -2.1868929903E+00 1.023E-03 0.005 +4 -2.1868996370E+00 5.889E-04 0.007 +5 -2.1869020078E+00 3.089E-04 0.006 +6 -2.1869028119E+00 2.274E-04 0.006 +7 -2.1869029496E+00 1.483E-04 0.008 +8 -2.1869030713E+00 1.438E-04 0.005 +9 -2.1869030469E+00 1.532E-04 0.004 +10 -2.1869029560E+00 1.585E-04 0.005 +11 -2.1869030157E+00 1.130E-04 0.005 +12 -2.1869031061E+00 6.925E-05 0.006 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.1869031015E+00 (Ha/atom) +Total free energy : -8.7476124058E+00 (Ha) +Kinetic energy : 3.5705780432E+00 (Ha) +Exchange correlation energy : -3.2360112425E+00 (Ha) +Self and correction energy : -1.6246135899E+01 (Ha) +RMS force : 6.6338020711E-02 (Ha/Bohr) +Maximum force : 7.4017926472E-02 (Ha/Bohr) +Time for force calculation : 0.003 (sec) +Relax step time : 0.081 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#16) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.1925458123E+00 6.462E-03 0.008 +2 -2.1927302549E+00 2.986E-03 0.005 +3 -2.1927811378E+00 1.180E-03 0.005 +4 -2.1927900533E+00 7.445E-04 0.006 +5 -2.1927936359E+00 3.936E-04 0.006 +6 -2.1927949117E+00 2.487E-04 0.006 +7 -2.1927952930E+00 1.677E-04 0.005 +8 -2.1927954563E+00 9.214E-05 0.006 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.1927954894E+00 (Ha/atom) +Total free energy : -8.7711819578E+00 (Ha) +Kinetic energy : 3.5097481255E+00 (Ha) +Exchange correlation energy : -3.2166462965E+00 (Ha) +Self and correction energy : -1.6258025806E+01 (Ha) +RMS force : 5.1566421458E-02 (Ha/Bohr) +Maximum force : 5.8418351208E-02 (Ha/Bohr) +Time for force calculation : 0.003 (sec) +Relax step time : 0.057 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#17) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.1971557519E+00 6.574E-03 0.008 +2 -2.1973479952E+00 2.973E-03 0.008 +3 -2.1973998485E+00 1.195E-03 0.006 +4 -2.1974091611E+00 7.611E-04 0.007 +5 -2.1974128997E+00 3.854E-04 0.006 +6 -2.1974141368E+00 2.482E-04 0.008 +7 -2.1974144497E+00 1.323E-04 0.006 +8 -2.1974146524E+00 6.720E-05 0.005 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.1974146622E+00 (Ha/atom) +Total free energy : -8.7896586490E+00 (Ha) +Kinetic energy : 3.4600138998E+00 (Ha) +Exchange correlation energy : -3.2003364371E+00 (Ha) +Self and correction energy : -1.6280328545E+01 (Ha) +RMS force : 4.0479257764E-02 (Ha/Bohr) +Maximum force : 4.6900837700E-02 (Ha/Bohr) +Time for force calculation : 0.003 (sec) +Relax step time : 0.064 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#18) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.2008110165E+00 6.629E-03 0.008 +2 -2.2010087469E+00 3.017E-03 0.005 +3 -2.2010595854E+00 1.170E-03 0.006 +4 -2.2010683047E+00 7.519E-04 0.007 +5 -2.2010718197E+00 3.951E-04 0.007 +6 -2.2010730278E+00 2.546E-04 0.005 +7 -2.2010733511E+00 1.441E-04 0.006 +8 -2.2010735048E+00 1.175E-04 0.005 +9 -2.2010736123E+00 8.202E-05 0.005 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2010736289E+00 (Ha/atom) +Total free energy : -8.8042945156E+00 (Ha) +Kinetic energy : 3.4200307773E+00 (Ha) +Exchange correlation energy : -3.1868633257E+00 (Ha) +Self and correction energy : -1.6305725422E+01 (Ha) +RMS force : 3.2027538459E-02 (Ha/Bohr) +Maximum force : 3.8398404577E-02 (Ha/Bohr) +Time for force calculation : 0.005 (sec) +Relax step time : 0.066 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#19) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.2037303376E+00 6.651E-03 0.008 +2 -2.2039258636E+00 3.030E-03 0.005 +3 -2.2039785756E+00 1.183E-03 0.008 +4 -2.2039881887E+00 7.649E-04 0.006 +5 -2.2039918392E+00 4.035E-04 0.009 +6 -2.2039929581E+00 2.424E-04 0.007 +7 -2.2039932824E+00 1.422E-04 0.005 +8 -2.2039935249E+00 8.023E-05 0.006 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2039935273E+00 (Ha/atom) +Total free energy : -8.8159741094E+00 (Ha) +Kinetic energy : 3.3886321543E+00 (Ha) +Exchange correlation energy : -3.1760122897E+00 (Ha) +Self and correction energy : -1.6329267638E+01 (Ha) +RMS force : 2.5302286281E-02 (Ha/Bohr) +Maximum force : 3.1915035856E-02 (Ha/Bohr) +Time for force calculation : 0.003 (sec) +Relax step time : 0.067 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#20) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.2060595324E+00 6.956E-03 0.008 +2 -2.2062724184E+00 3.193E-03 0.007 +3 -2.2063280955E+00 1.225E-03 0.006 +4 -2.2063375740E+00 8.326E-04 0.006 +5 -2.2063415130E+00 4.364E-04 0.007 +6 -2.2063426574E+00 2.488E-04 0.006 +7 -2.2063431035E+00 1.692E-04 0.006 +8 -2.2063430359E+00 1.120E-04 0.005 +9 -2.2063432089E+00 8.489E-05 0.005 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2063432067E+00 (Ha/atom) +Total free energy : -8.8253728269E+00 (Ha) +Kinetic energy : 3.3641787698E+00 (Ha) +Exchange correlation energy : -3.1673976169E+00 (Ha) +Self and correction energy : -1.6348563295E+01 (Ha) +RMS force : 1.9982496630E-02 (Ha/Bohr) +Maximum force : 2.7009685304E-02 (Ha/Bohr) +Time for force calculation : 0.005 (sec) +Relax step time : 0.068 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#21) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.2079970433E+00 6.528E-03 0.009 +2 -2.2081877626E+00 3.022E-03 0.005 +3 -2.2082408510E+00 1.247E-03 0.005 +4 -2.2082515464E+00 7.976E-04 0.007 +5 -2.2082555471E+00 4.244E-04 0.007 +6 -2.2082569145E+00 3.212E-04 0.007 +7 -2.2082572712E+00 1.927E-04 0.006 +8 -2.2082574709E+00 1.082E-04 0.004 +9 -2.2082575813E+00 1.021E-04 0.005 +10 -2.2082575239E+00 8.697E-05 0.005 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2082575956E+00 (Ha/atom) +Total free energy : -8.8330303822E+00 (Ha) +Kinetic energy : 3.3454881337E+00 (Ha) +Exchange correlation energy : -3.1606888566E+00 (Ha) +Self and correction energy : -1.6363388121E+01 (Ha) +RMS force : 1.5818326590E-02 (Ha/Bohr) +Maximum force : 2.2984390966E-02 (Ha/Bohr) +Time for force calculation : 0.005 (sec) +Relax step time : 0.073 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#22) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.2095785707E+00 6.618E-03 0.008 +2 -2.2097673144E+00 3.005E-03 0.005 +3 -2.2098177875E+00 1.134E-03 0.005 +4 -2.2098260380E+00 7.732E-04 0.007 +5 -2.2098293326E+00 4.031E-04 0.007 +6 -2.2098304984E+00 2.608E-04 0.006 +7 -2.2098308844E+00 1.579E-04 0.005 +8 -2.2098310893E+00 9.819E-05 0.006 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2098310491E+00 (Ha/atom) +Total free energy : -8.8393241966E+00 (Ha) +Kinetic energy : 3.3309514545E+00 (Ha) +Exchange correlation energy : -3.1554356202E+00 (Ha) +Self and correction energy : -1.6374708649E+01 (Ha) +RMS force : 1.2608242815E-02 (Ha/Bohr) +Maximum force : 1.9280270471E-02 (Ha/Bohr) +Time for force calculation : 0.005 (sec) +Relax step time : 0.061 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#23) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.2108917952E+00 5.919E-03 0.008 +2 -2.2110534842E+00 2.658E-03 0.007 +3 -2.2110956258E+00 1.087E-03 0.005 +4 -2.2111031969E+00 7.263E-04 0.006 +5 -2.2111062472E+00 3.700E-04 0.007 +6 -2.2111071393E+00 2.381E-04 0.005 +7 -2.2111074985E+00 1.187E-04 0.007 +8 -2.2111076641E+00 8.807E-05 0.005 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2111076631E+00 (Ha/atom) +Total free energy : -8.8444306523E+00 (Ha) +Kinetic energy : 3.3201255508E+00 (Ha) +Exchange correlation energy : -3.1514647656E+00 (Ha) +Self and correction energy : -1.6383543819E+01 (Ha) +RMS force : 9.9953225834E-03 (Ha/Bohr) +Maximum force : 1.5344276244E-02 (Ha/Bohr) +Time for force calculation : 0.003 (sec) +Relax step time : 0.059 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#24) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.2118555908E+00 6.445E-03 0.008 +2 -2.2120334657E+00 2.896E-03 0.005 +3 -2.2120792614E+00 1.022E-03 0.005 +4 -2.2120858959E+00 6.336E-04 0.006 +5 -2.2120882818E+00 3.381E-04 0.006 +6 -2.2120890845E+00 2.289E-04 0.006 +7 -2.2120893350E+00 1.285E-04 0.005 +8 -2.2120894780E+00 7.896E-05 0.005 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2120894907E+00 (Ha/atom) +Total free energy : -8.8483579627E+00 (Ha) +Kinetic energy : 3.3121125392E+00 (Ha) +Exchange correlation energy : -3.1485284838E+00 (Ha) +Self and correction energy : -1.6390350052E+01 (Ha) +RMS force : 7.4260035614E-03 (Ha/Bohr) +Maximum force : 1.1139456344E-02 (Ha/Bohr) +Time for force calculation : 0.003 (sec) +Relax step time : 0.055 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#25) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.2125322556E+00 6.252E-03 0.008 +2 -2.2127004091E+00 2.861E-03 0.006 +3 -2.2127463697E+00 1.073E-03 0.006 +4 -2.2127543211E+00 7.348E-04 0.007 +5 -2.2127573453E+00 4.409E-04 0.008 +6 -2.2127584074E+00 2.697E-04 0.006 +7 -2.2127588936E+00 1.637E-04 0.006 +8 -2.2127589114E+00 1.883E-04 0.005 +9 -2.2127588371E+00 2.073E-04 0.006 +10 -2.2127590470E+00 1.361E-04 0.005 +11 -2.2127591293E+00 6.393E-05 0.004 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2127591198E+00 (Ha/atom) +Total free energy : -8.8510364792E+00 (Ha) +Kinetic energy : 3.3067517182E+00 (Ha) +Exchange correlation energy : -3.1465618427E+00 (Ha) +Self and correction energy : -1.6395079611E+01 (Ha) +RMS force : 4.6673689353E-03 (Ha/Bohr) +Maximum force : 6.6596244156E-03 (Ha/Bohr) +Time for force calculation : 0.003 (sec) +Relax step time : 0.077 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#26) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.2129254499E+00 4.710E-03 0.007 +2 -2.2130202981E+00 2.152E-03 0.006 +3 -2.2130456611E+00 8.374E-04 0.005 +4 -2.2130502899E+00 5.782E-04 0.006 +5 -2.2130521361E+00 3.012E-04 0.007 +6 -2.2130527776E+00 1.960E-04 0.005 +7 -2.2130530758E+00 1.200E-04 0.005 +8 -2.2130531437E+00 9.425E-05 0.004 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2130531879E+00 (Ha/atom) +Total free energy : -8.8522127518E+00 (Ha) +Kinetic energy : 3.3044185373E+00 (Ha) +Exchange correlation energy : -3.1457092636E+00 (Ha) +Self and correction energy : -1.6397187077E+01 (Ha) +RMS force : 2.2812934054E-03 (Ha/Bohr) +Maximum force : 3.1778511871E-03 (Ha/Bohr) +Time for force calculation : 0.005 (sec) +Relax step time : 0.059 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#27) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.2130803124E+00 3.087E-03 0.008 +2 -2.2131243650E+00 1.395E-03 0.004 +3 -2.2131357955E+00 5.525E-04 0.004 +4 -2.2131378747E+00 3.541E-04 0.006 +5 -2.2131386637E+00 1.901E-04 0.006 +6 -2.2131388268E+00 1.244E-04 0.006 +7 -2.2131389887E+00 8.370E-05 0.005 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2131389586E+00 (Ha/atom) +Total free energy : -8.8525558345E+00 (Ha) +Kinetic energy : 3.3038533363E+00 (Ha) +Exchange correlation energy : -3.1454849533E+00 (Ha) +Self and correction energy : -1.6397804178E+01 (Ha) +RMS force : 6.7631295205E-05 (Ha/Bohr) +Maximum force : 1.0176991092E-04 (Ha/Bohr) +Time for force calculation : 0.005 (sec) +Relax step time : 0.051 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#28) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.2131390033E+00 7.378E-05 0.039 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2131390835E+00 (Ha/atom) +Total free energy : -8.8525563339E+00 (Ha) +Kinetic energy : 3.3038227070E+00 (Ha) +Exchange correlation energy : -3.1454798166E+00 (Ha) +Self and correction energy : -1.6397804974E+01 (Ha) +RMS force : 8.2765614221E-06 (Ha/Bohr) +Maximum force : 1.1404518934E-05 (Ha/Bohr) +Time for force calculation : 0.003 (sec) +Relax step time : 0.052 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#29) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.2131391085E+00 4.570E-05 0.004 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2131390975E+00 (Ha/atom) +Total free energy : -8.8525563901E+00 (Ha) +Kinetic energy : 3.3038244462E+00 (Ha) +Exchange correlation energy : -3.1454801384E+00 (Ha) +Self and correction energy : -1.6397804981E+01 (Ha) +RMS force : 7.6433240145E-06 (Ha/Bohr) +Maximum force : 8.5060856765E-06 (Ha/Bohr) +Time for force calculation : 0.003 (sec) +Relax step time : 0.013 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#30) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.2131391075E+00 3.650E-05 0.005 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2131391088E+00 (Ha/atom) +Total free energy : -8.8525564352E+00 (Ha) +Kinetic energy : 3.3038244850E+00 (Ha) +Exchange correlation energy : -3.1454801419E+00 (Ha) +Self and correction energy : -1.6397804983E+01 (Ha) +RMS force : 1.4604450000E-06 (Ha/Bohr) +Maximum force : 2.5413302510E-06 (Ha/Bohr) +Time for force calculation : 0.003 (sec) +Relax step time : 0.014 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#31) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.2131391114E+00 4.717E-05 0.004 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2131391231E+00 (Ha/atom) +Total free energy : -8.8525564924E+00 (Ha) +Kinetic energy : 3.3038337711E+00 (Ha) +Exchange correlation energy : -3.1454816783E+00 (Ha) +Self and correction energy : -1.6397804985E+01 (Ha) +RMS force : 9.0871796488E-06 (Ha/Bohr) +Maximum force : 1.6803398713E-05 (Ha/Bohr) +Time for force calculation : 0.003 (sec) +Relax step time : 0.013 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#32) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.1274833053E+00 1.025E-01 0.012 +2 -2.1701476131E+00 5.711E-02 0.011 +3 -2.2025153357E+00 2.598E-02 0.009 +4 -2.2074119819E+00 2.082E-02 0.007 +5 -2.2106831417E+00 1.249E-02 0.007 +6 -2.2119889878E+00 9.688E-03 0.010 +7 -2.2126443437E+00 5.043E-03 0.006 +8 -2.2128266532E+00 3.434E-03 0.007 +9 -2.2129072824E+00 1.809E-03 0.007 +10 -2.2129326538E+00 1.256E-03 0.007 +11 -2.2129434415E+00 7.394E-04 0.008 +12 -2.2129477483E+00 5.402E-04 0.006 +13 -2.2129497406E+00 3.311E-04 0.008 +14 -2.2129505443E+00 2.336E-04 0.007 +15 -2.2129506911E+00 1.698E-04 0.006 +16 -2.2129508567E+00 1.139E-04 0.006 +17 -2.2129508720E+00 7.384E-05 0.005 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2129508639E+00 (Ha/atom) +Total free energy : -8.8518034556E+00 (Ha) +Kinetic energy : 3.3053634385E+00 (Ha) +Exchange correlation energy : -3.1460517346E+00 (Ha) +Self and correction energy : -1.6396514276E+01 (Ha) +RMS force : 3.4153568091E-03 (Ha/Bohr) +Maximum force : 6.2431557951E-03 (Ha/Bohr) +Time for force calculation : 0.005 (sec) +Relax step time : 0.141 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#33) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.2131391041E+00 1.045E-04 0.005 +2 -2.2131391345E+00 1.235E-05 0.003 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2131391347E+00 (Ha/atom) +Total free energy : -8.8525565387E+00 (Ha) +Kinetic energy : 3.3038323346E+00 (Ha) +Exchange correlation energy : -3.1454813355E+00 (Ha) +Self and correction energy : -1.6397805009E+01 (Ha) +RMS force : 4.7825510399E-06 (Ha/Bohr) +Maximum force : 8.5554442970E-06 (Ha/Bohr) +Time for force calculation : 0.003 (sec) +Relax step time : 0.017 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#34) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.2131391346E+00 1.851E-05 0.005 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2131391346E+00 (Ha/atom) +Total free energy : -8.8525565384E+00 (Ha) +Kinetic energy : 3.3038313409E+00 (Ha) +Exchange correlation energy : -3.1454811317E+00 (Ha) +Self and correction energy : -1.6397805014E+01 (Ha) +RMS force : 1.8145999740E-06 (Ha/Bohr) +Maximum force : 3.2486105048E-06 (Ha/Bohr) +Time for force calculation : 0.003 (sec) +Relax step time : 0.015 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#35) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.2131391126E+00 8.789E-05 0.003 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2131391116E+00 (Ha/atom) +Total free energy : -8.8525564464E+00 (Ha) +Kinetic energy : 3.3038316502E+00 (Ha) +Exchange correlation energy : -3.1454811037E+00 (Ha) +Self and correction energy : -1.6397805014E+01 (Ha) +RMS force : 4.6374254067E-06 (Ha/Bohr) +Maximum force : 6.6217848442E-06 (Ha/Bohr) +Time for force calculation : 0.005 (sec) +Relax step time : 0.015 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#36) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.2131391162E+00 5.862E-05 0.004 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2131391135E+00 (Ha/atom) +Total free energy : -8.8525564539E+00 (Ha) +Kinetic energy : 3.3038300432E+00 (Ha) +Exchange correlation energy : -3.1454809157E+00 (Ha) +Self and correction energy : -1.6397805015E+01 (Ha) +RMS force : 8.1159486311E-06 (Ha/Bohr) +Maximum force : 1.1053846678E-05 (Ha/Bohr) +Time for force calculation : 0.003 (sec) +Relax step time : 0.013 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#37) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.2131391354E+00 6.656E-06 0.004 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2131391371E+00 (Ha/atom) +Total free energy : -8.8525565484E+00 (Ha) +Kinetic energy : 3.3038310711E+00 (Ha) +Exchange correlation energy : -3.1454810474E+00 (Ha) +Self and correction energy : -1.6397805014E+01 (Ha) +RMS force : 9.7768044203E-07 (Ha/Bohr) +Maximum force : 1.3806551969E-06 (Ha/Bohr) +Time for force calculation : 0.003 (sec) +Relax step time : 0.013 (sec) +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#38) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.2131391349E+00 1.376E-05 0.003 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2131391358E+00 (Ha/atom) +Total free energy : -8.8525565431E+00 (Ha) +Kinetic energy : 3.3038309380E+00 (Ha) +Exchange correlation energy : -3.1454810277E+00 (Ha) +Self and correction energy : -1.6397805014E+01 (Ha) +RMS force : 6.4262846500E-07 (Ha/Bohr) +Maximum force : 7.3949070590E-07 (Ha/Bohr) +Time for force calculation : 0.003 (sec) +Relax step time : 0.012 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 2.772 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * +*************************************************************************** + diff --git a/tests/ofdft/Al4_Relax_OFDFT/standard/output.sparc b/tests/ofdft/Al4_Relax_OFDFT/standard/output.sparc new file mode 100644 index 00000000..999c5b28 --- /dev/null +++ b/tests/ofdft/Al4_Relax_OFDFT/standard/output.sparc @@ -0,0 +1,21 @@ +--------------------------------------- +Begin PBS Prologue Wed Oct 27 11:08:42 EDT 2021 +Job ID: 7039993.sched-hive.pace.gatech.edu +User ID: skumar416 +Job name: testing_suite +Queue: hive-interact +End PBS Prologue Wed Oct 27 11:08:42 EDT 2021 +--------------------------------------- +/storage/hive/scratch/5/skumar416/00merge_dev_sparc_10272021/tests_LHQ/Al4_Relax_OFDFT/temp_run +--------------------------------------- +Begin PBS Epilogue Wed Oct 27 11:08:53 EDT 2021 +Job ID: 7039993.sched-hive.pace.gatech.edu +User ID: skumar416 +Job name: testing_suite +Resources: nodes=1:ppn=24,pmem=7gb,walltime=01:00:00,neednodes=1:ppn=24 +Rsrc Used: cput=00:00:23,vmem=896420kb,walltime=00:00:11,mem=38668kb,energy_used=0 +Queue: hive-interact +Nodes: +atl1-1-01-017-3-r.pace.gatech.edu +End PBS Epilogue Wed Oct 27 11:08:54 EDT 2021 +--------------------------------------- diff --git a/tests/ofdft/Al4_non_orth_OFDFT/Al_goodwin.psp8 b/tests/ofdft/Al4_non_orth_OFDFT/Al_goodwin.psp8 new file mode 100644 index 00000000..4f9c3025 --- /dev/null +++ b/tests/ofdft/Al4_non_orth_OFDFT/Al_goodwin.psp8 @@ -0,0 +1,22062 @@ +Al ONCVPSP-4.0.1 r_core= 2.40380 2.40380 2.66112 + 13.0000 3.0000 200425 zatom,zion,pspd + 8 2 0 0 11000 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 10.99900000 0.00000000 0.00000000 rchrg fchrg qchrg + 0 0 0 0 0 nproj + 1 1 extension_switch + 0 + 1 0.0000000000000E+00 5.8494554913600E-01 + 2 1.0000000000000E-03 5.8494554913600E-01 + 3 2.0000000000000E-03 5.8493814409600E-01 + 4 3.0000000000000E-03 5.8492580240100E-01 + 5 4.0000000000000E-03 5.8490852411300E-01 + 6 5.0000000000000E-03 5.8488630931600E-01 + 7 6.0000000000000E-03 5.8485915811900E-01 + 8 7.0000000000000E-03 5.8482707065500E-01 + 9 8.0000000000000E-03 5.8479004708000E-01 + 10 9.0000000000000E-03 5.8474808757500E-01 + 11 1.0000000000000E-02 5.8470119234600E-01 + 12 1.1000000000000E-02 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0.00E+00 0.00E+00 +10958 1.0957000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10959 1.0958000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10960 1.0959000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10961 1.0960000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10962 1.0961000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10963 1.0962000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10964 1.0963000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10965 1.0964000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10966 1.0965000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10967 1.0966000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10968 1.0967000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10969 1.0968000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10970 1.0969000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10971 1.0970000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10972 1.0971000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10973 1.0972000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10974 1.0973000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10975 1.0974000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10976 1.0975000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10977 1.0976000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10978 1.0977000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10979 1.0978000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10980 1.0979000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10981 1.0980000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10982 1.0981000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10983 1.0982000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10984 1.0983000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10985 1.0984000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10986 1.0985000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10987 1.0986000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10988 1.0987000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10989 1.0988000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10990 1.0989000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10991 1.0990000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10992 1.0991000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10993 1.0992000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10994 1.0993000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10995 1.0994000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10996 1.0995000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10997 1.0996000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10998 1.0997000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10999 1.0998000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +11000 1.0999000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 + + + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 4.0.1 06/04/2019 +# +#While it is not required under the terms of the GNU GPL, it is +#suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +#in any publication utilizing these pseudopotentials. +# +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Al 13.00 3 2 3 psp8 +# +# n l f + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 0 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.40000 0.00000 4 8 4.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.40000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.75000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact + 0 0.00000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -2.00 2.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.0000 0.0100 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + diff --git a/tests/ofdft/Al4_non_orth_OFDFT/high_accuracy/Al4_non_orth_OFDFT.inpt b/tests/ofdft/Al4_non_orth_OFDFT/high_accuracy/Al4_non_orth_OFDFT.inpt new file mode 100644 index 00000000..1abd61d4 --- /dev/null +++ b/tests/ofdft/Al4_non_orth_OFDFT/high_accuracy/Al4_non_orth_OFDFT.inpt @@ -0,0 +1,19 @@ +# nprocs: 8 +# Test: Al # +CELL: 5.656854249492380 5.656854249492380 5.656854249492380 +LATVEC: +0.5 0.5 0.0 +0.0 0.5 0.5 +0.5 0.0 0.5 + +MESH_SPACING: 0.2 +FD_ORDER: 6 +BC: P P P +EXCHANGE_CORRELATION: LDA_PZ + +TOL_POISSON: 1.00E-7 +TOL_PSEUDOCHARGE: 1.00E-06 + +OFDFT_FLAG: 1 +OFDFT_LAMBDA: 0.2 +TOL_OFDFT: 1E-3 diff --git a/tests/ofdft/Al4_non_orth_OFDFT/high_accuracy/Al4_non_orth_OFDFT.ion b/tests/ofdft/Al4_non_orth_OFDFT/high_accuracy/Al4_non_orth_OFDFT.ion new file mode 100644 index 00000000..1dfb71b0 --- /dev/null +++ b/tests/ofdft/Al4_non_orth_OFDFT/high_accuracy/Al4_non_orth_OFDFT.ion @@ -0,0 +1,23 @@ +#========================= +# format of ion file +#========================= +# ATOM_TYPE: +# N_TYPE_ATOM: +# COORD: +# +# ... +# RELAX: +# +# ... + + +# Reminder: when changing number of atoms, change the RELAX flags accordingly +# as well. + +ATOM_TYPE: Al # atom type followed with valence charge +N_TYPE_ATOM: 1 # number of atoms of this type +PSEUDO_POT: ../Al_goodwin.psp8 +COORD: # coordinates follows + 0.0 0.0 0.0 + + diff --git a/tests/ofdft/Al4_non_orth_OFDFT/high_accuracy/Al4_non_orth_OFDFT.refout b/tests/ofdft/Al4_non_orth_OFDFT/high_accuracy/Al4_non_orth_OFDFT.refout new file mode 100644 index 00000000..58b076cd --- /dev/null +++ b/tests/ofdft/Al4_non_orth_OFDFT/high_accuracy/Al4_non_orth_OFDFT.refout @@ -0,0 +1,131 @@ +*************************************************************************** +* SPARC (version June 24, 2024) * +* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Start time: Mon Jun 24 15:44:21 2024 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 5.65685424949238 5.65685424949238 5.65685424949238 +LATVEC: +0.707106781186547 0.707106781186547 0.000000000000000 +0.000000000000000 0.707106781186547 0.707106781186547 +0.707106781186547 0.000000000000000 0.707106781186547 +FD_GRID: 29 29 29 +FD_ORDER: 6 +BC: P P P +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +SPIN_TYP: 0 +ELEC_TEMP_TYPE: Gaussian +SMEARING: 0.007349864435 +EXCHANGE_CORRELATION: LDA_PZ +OFDFT_FLAG: 1 +TOL_OFDFT: 1.00E-03 +OFDFT_LAMBDA: 0.2 +CALC_STRESS: 0 +CALC_PRES: 0 +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 2.16E-04 +POISSON_SOLVER: AAR +TOL_POISSON: 1.00E-07 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-06 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +TOL_PRECOND: 3.80E-05 +PRECOND_KERKER_KTF: 1 +PRECOND_KERKER_THRESH: 0.1 +MIXING_PARAMETER: 0.3 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART: 0 +REFERENCE_CUTOFF: 0.5 +RHO_TRIGGER: 4 +NUM_CHEFSI: 1 +FIX_RAND: 0 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_ENERGY_DENSITY: 0 +OUTPUT_FILE: Al4_non_orth_OFDFT/temp_run/Al4_non_orth_OFDFT +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +3.999999999999999 3.999999999999999 0.000000000000000 +0.000000000000000 3.999999999999999 3.999999999999999 +3.999999999999999 0.000000000000000 3.999999999999999 +Volume: 1.2800000000E+02 (Bohr^3) +Density: 2.1079326953E-01 (amu/Bohr^3), 2.3621226209E+00 (g/cc) +*************************************************************************** + Parallelization +*************************************************************************** +NP_DOMAIN_PHI_PARAL: 4 4 6 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 96 +Mesh spacing : 0.195064 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : Al4_non_orth_OFDFT/temp_run/Al4_non_orth_OFDFT.out +Total number of atom types : 1 +Total number of atoms : 1 +Total number of electrons : 3 +Atom type 1 (valence electrons) : Al 3 +Pseudopotential : Al4_non_orth_OFDFT/Al_goodwin.psp8 +Atomic mass : 26.9815385 +Pseudocharge radii of atom type 1 : 11.31 11.31 11.31 (x, y, z dir) +Number of atoms of type 1 : 1 +Estimated total memory usage : 6.97 MB +Estimated memory per processor : 74.39 kB +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#1) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.2089189197E+00 3.466E-02 0.171 +2 -2.2100051353E+00 2.432E-02 0.054 +3 -2.2111821624E+00 1.975E-02 0.046 +4 -2.2116048797E+00 1.362E-02 0.047 +5 -2.2120625282E+00 1.808E-02 0.042 +6 -2.2125479421E+00 1.375E-02 0.053 +7 -2.2128236376E+00 1.064E-02 0.056 +8 -2.2129600332E+00 6.364E-03 0.047 +9 -2.2130106970E+00 4.797E-03 0.045 +10 -2.2130410318E+00 3.002E-03 0.046 +11 -2.2130511068E+00 2.030E-03 0.047 +12 -2.2130584989E+00 2.046E-03 0.049 +13 -2.2130646501E+00 1.777E-03 0.050 +14 -2.2130699279E+00 1.649E-03 0.050 +15 -2.2130736103E+00 1.175E-03 0.061 +16 -2.2130749279E+00 8.015E-04 0.054 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2130749041E+00 (Ha/atom) +Total free energy : -2.2130749041E+00 (Ha) +Kinetic energy : 8.2595708594E-01 (Ha) +Exchange correlation energy : -7.8636881062E-01 (Ha) +Self and correction energy : -4.1011295095E+00 (Ha) +RMS force : 0.0000000000E+00 (Ha/Bohr) +Maximum force : 0.0000000000E+00 (Ha/Bohr) +Time for force calculation : 0.004 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 1.107 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * +*************************************************************************** + diff --git a/tests/ofdft/Al4_non_orth_OFDFT/high_accuracy/Al4_non_orth_OFDFT.refstatic b/tests/ofdft/Al4_non_orth_OFDFT/high_accuracy/Al4_non_orth_OFDFT.refstatic new file mode 100644 index 00000000..7c2a0de7 --- /dev/null +++ b/tests/ofdft/Al4_non_orth_OFDFT/high_accuracy/Al4_non_orth_OFDFT.refstatic @@ -0,0 +1,8 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of Al: + 0.0000000000 0.0000000000 0.0000000000 +Total free energy (Ha): -2.213074904102821E+00 +Atomic forces (Ha/Bohr): + 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 diff --git a/tests/ofdft/Al4_non_orth_OFDFT/high_accuracy/output.sparc b/tests/ofdft/Al4_non_orth_OFDFT/high_accuracy/output.sparc new file mode 100644 index 00000000..0db40b4c --- /dev/null +++ b/tests/ofdft/Al4_non_orth_OFDFT/high_accuracy/output.sparc @@ -0,0 +1,21 @@ +--------------------------------------- +Begin PBS Prologue Wed Oct 27 11:08:11 EDT 2021 +Job ID: 7039992.sched-hive.pace.gatech.edu +User ID: skumar416 +Job name: testing_suite +Queue: hive-interact +End PBS Prologue Wed Oct 27 11:08:11 EDT 2021 +--------------------------------------- +/storage/hive/scratch/5/skumar416/00merge_dev_sparc_10272021/tests_LHQ/Al4_non_orth_OFDFT/temp_run +--------------------------------------- +Begin PBS Epilogue Wed Oct 27 11:08:20 EDT 2021 +Job ID: 7039992.sched-hive.pace.gatech.edu +User ID: skumar416 +Job name: testing_suite +Resources: nodes=1:ppn=24,pmem=7gb,walltime=01:00:00,neednodes=1:ppn=24 +Rsrc Used: cput=00:01:04,vmem=0kb,walltime=00:00:09,mem=0kb,energy_used=0 +Queue: hive-interact +Nodes: +atl1-1-01-017-3-r.pace.gatech.edu +End PBS Epilogue Wed Oct 27 11:08:20 EDT 2021 +--------------------------------------- diff --git a/tests/ofdft/Al4_non_orth_OFDFT/standard/Al4_non_orth_OFDFT.inpt b/tests/ofdft/Al4_non_orth_OFDFT/standard/Al4_non_orth_OFDFT.inpt new file mode 100644 index 00000000..b5e718c7 --- /dev/null +++ b/tests/ofdft/Al4_non_orth_OFDFT/standard/Al4_non_orth_OFDFT.inpt @@ -0,0 +1,20 @@ +# nprocs: 1 + +# Test: Al # +CELL: 5.656854249492380 5.656854249492380 5.656854249492380 +LATVEC: +0.5 0.5 0.0 +0.0 0.5 0.5 +0.5 0.0 0.5 + +MESH_SPACING: 0.4 +FD_ORDER: 6 +BC: P P P +EXCHANGE_CORRELATION: LDA_PZ + +TOL_POISSON: 1.00E-7 +TOL_PSEUDOCHARGE: 1.00E-06 + +OFDFT_FLAG: 1 +OFDFT_LAMBDA: 0.2 +TOL_OFDFT: 1E-3 diff --git a/tests/ofdft/Al4_non_orth_OFDFT/standard/Al4_non_orth_OFDFT.ion b/tests/ofdft/Al4_non_orth_OFDFT/standard/Al4_non_orth_OFDFT.ion new file mode 100644 index 00000000..1dfb71b0 --- /dev/null +++ b/tests/ofdft/Al4_non_orth_OFDFT/standard/Al4_non_orth_OFDFT.ion @@ -0,0 +1,23 @@ +#========================= +# format of ion file +#========================= +# ATOM_TYPE: +# N_TYPE_ATOM: +# COORD: +# +# ... +# RELAX: +# +# ... + + +# Reminder: when changing number of atoms, change the RELAX flags accordingly +# as well. + +ATOM_TYPE: Al # atom type followed with valence charge +N_TYPE_ATOM: 1 # number of atoms of this type +PSEUDO_POT: ../Al_goodwin.psp8 +COORD: # coordinates follows + 0.0 0.0 0.0 + + diff --git a/tests/ofdft/Al4_non_orth_OFDFT/standard/Al4_non_orth_OFDFT.refout b/tests/ofdft/Al4_non_orth_OFDFT/standard/Al4_non_orth_OFDFT.refout new file mode 100644 index 00000000..71a7b136 --- /dev/null +++ b/tests/ofdft/Al4_non_orth_OFDFT/standard/Al4_non_orth_OFDFT.refout @@ -0,0 +1,123 @@ +*************************************************************************** +* SPARC (version August 11, 2024) * +* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Start time: Sun Aug 11 16:22:18 2024 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 5.65685424949238 5.65685424949238 5.65685424949238 +LATVEC: +0.707106781186547 0.707106781186547 0.000000000000000 +0.000000000000000 0.707106781186547 0.707106781186547 +0.707106781186547 0.000000000000000 0.707106781186547 +FD_GRID: 15 15 15 +FD_ORDER: 6 +BC: P P P +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +SPIN_TYP: 0 +ELEC_TEMP_TYPE: Gaussian +SMEARING: 0.007349864435 +EXCHANGE_CORRELATION: LDA_PZ +OFDFT_FLAG: 1 +TOL_OFDFT: 1.00E-03 +OFDFT_LAMBDA: 0.2 +CALC_STRESS: 0 +CALC_PRES: 0 +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 2.16E-04 +POISSON_SOLVER: AAR +TOL_POISSON: 1.00E-07 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-06 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +TOL_PRECOND: 1.42E-04 +PRECOND_KERKER_KTF: 1 +PRECOND_KERKER_THRESH: 0.1 +MIXING_PARAMETER: 0.3 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART: 0 +REFERENCE_CUTOFF: 0.5 +RHO_TRIGGER: 4 +NUM_CHEFSI: 1 +FIX_RAND: 0 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_ENERGY_DENSITY: 0 +OUTPUT_FILE: ofdft_tests/Al4_non_orth_OFDFT/temp_run/Al4_non_orth_OFDFT +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +3.999999999999999 3.999999999999999 0.000000000000000 +0.000000000000000 3.999999999999999 3.999999999999999 +3.999999999999999 0.000000000000000 3.999999999999999 +Volume: 1.2800000000E+02 (Bohr^3) +Density: 2.1079326953E-01 (amu/Bohr^3), 2.3621226209E+00 (g/cc) +*************************************************************************** + Parallelization +*************************************************************************** +NP_DOMAIN_PHI_PARAL: 3 4 4 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 48 +Mesh spacing : 0.377124 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : ofdft_tests/Al4_non_orth_OFDFT/temp_run/Al4_non_orth_OFDFT.out +Total number of atom types : 1 +Total number of atoms : 1 +Total number of electrons : 3 +Atom type 1 (valence electrons) : Al 3 +Pseudopotential : ofdft_tests/Al4_non_orth_OFDFT/Al_goodwin.psp8 +Atomic mass : 26.9815385 +Pseudocharge radii of atom type 1 : 11.69 11.69 11.69 (x, y, z dir) +Number of atoms of type 1 : 1 +Estimated total memory usage : 986.13 kB +Estimated memory per processor : 20.54 kB +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#1) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.2106162809E+00 1.569E-02 0.041 +2 -2.2114226041E+00 1.219E-02 0.017 +3 -2.2124679380E+00 9.630E-03 0.027 +4 -2.2128424332E+00 5.864E-03 0.026 +5 -2.2129563678E+00 2.212E-03 0.016 +6 -2.2129768781E+00 1.597E-03 0.013 +7 -2.2129904496E+00 1.073E-03 0.018 +8 -2.2129960775E+00 6.574E-04 0.018 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2129960809E+00 (Ha/atom) +Total free energy : -2.2129960809E+00 (Ha) +Kinetic energy : 8.2583633828E-01 (Ha) +Exchange correlation energy : -7.8633640715E-01 (Ha) +Self and correction energy : -4.1036255641E+00 (Ha) +RMS force : 0.0000000000E+00 (Ha/Bohr) +Maximum force : 0.0000000000E+00 (Ha/Bohr) +Time for force calculation : 0.003 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 0.280 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * +*************************************************************************** + diff --git a/tests/ofdft/Al4_non_orth_OFDFT/standard/Al4_non_orth_OFDFT.refstatic b/tests/ofdft/Al4_non_orth_OFDFT/standard/Al4_non_orth_OFDFT.refstatic new file mode 100644 index 00000000..098adb6e --- /dev/null +++ b/tests/ofdft/Al4_non_orth_OFDFT/standard/Al4_non_orth_OFDFT.refstatic @@ -0,0 +1,8 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of Al: + 0.0000000000 0.0000000000 0.0000000000 +Total free energy (Ha): -2.212996080865191E+00 +Atomic forces (Ha/Bohr): + 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 diff --git a/tests/ofdft/Al4_non_orth_OFDFT/standard/output.sparc b/tests/ofdft/Al4_non_orth_OFDFT/standard/output.sparc new file mode 100644 index 00000000..0db40b4c --- /dev/null +++ b/tests/ofdft/Al4_non_orth_OFDFT/standard/output.sparc @@ -0,0 +1,21 @@ +--------------------------------------- +Begin PBS Prologue Wed Oct 27 11:08:11 EDT 2021 +Job ID: 7039992.sched-hive.pace.gatech.edu +User ID: skumar416 +Job name: testing_suite +Queue: hive-interact +End PBS Prologue Wed Oct 27 11:08:11 EDT 2021 +--------------------------------------- +/storage/hive/scratch/5/skumar416/00merge_dev_sparc_10272021/tests_LHQ/Al4_non_orth_OFDFT/temp_run +--------------------------------------- +Begin PBS Epilogue Wed Oct 27 11:08:20 EDT 2021 +Job ID: 7039992.sched-hive.pace.gatech.edu +User ID: skumar416 +Job name: testing_suite +Resources: nodes=1:ppn=24,pmem=7gb,walltime=01:00:00,neednodes=1:ppn=24 +Rsrc Used: cput=00:01:04,vmem=0kb,walltime=00:00:09,mem=0kb,energy_used=0 +Queue: hive-interact +Nodes: +atl1-1-01-017-3-r.pace.gatech.edu +End PBS Epilogue Wed Oct 27 11:08:20 EDT 2021 +--------------------------------------- diff --git a/tests/ofdft/Al96_OFDFT/Al_goodwin.psp8 b/tests/ofdft/Al96_OFDFT/Al_goodwin.psp8 new file mode 100644 index 00000000..4f9c3025 --- /dev/null +++ b/tests/ofdft/Al96_OFDFT/Al_goodwin.psp8 @@ -0,0 +1,22062 @@ +Al ONCVPSP-4.0.1 r_core= 2.40380 2.40380 2.66112 + 13.0000 3.0000 200425 zatom,zion,pspd + 8 2 0 0 11000 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 10.99900000 0.00000000 0.00000000 rchrg fchrg qchrg + 0 0 0 0 0 nproj + 1 1 extension_switch + 0 + 1 0.0000000000000E+00 5.8494554913600E-01 + 2 1.0000000000000E-03 5.8494554913600E-01 + 3 2.0000000000000E-03 5.8493814409600E-01 + 4 3.0000000000000E-03 5.8492580240100E-01 + 5 4.0000000000000E-03 5.8490852411300E-01 + 6 5.0000000000000E-03 5.8488630931600E-01 + 7 6.0000000000000E-03 5.8485915811900E-01 + 8 7.0000000000000E-03 5.8482707065500E-01 + 9 8.0000000000000E-03 5.8479004708000E-01 + 10 9.0000000000000E-03 5.8474808757500E-01 + 11 1.0000000000000E-02 5.8470119234600E-01 + 12 1.1000000000000E-02 5.8464936162200E-01 + 13 1.2000000000000E-02 5.8459259565600E-01 + 14 1.3000000000000E-02 5.8453089472600E-01 + 15 1.4000000000000E-02 5.8446425913300E-01 + 16 1.5000000000000E-02 5.8439268920400E-01 + 17 1.6000000000000E-02 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1.0975000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10977 1.0976000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10978 1.0977000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10979 1.0978000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10980 1.0979000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10981 1.0980000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10982 1.0981000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10983 1.0982000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10984 1.0983000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10985 1.0984000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10986 1.0985000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10987 1.0986000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10988 1.0987000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10989 1.0988000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10990 1.0989000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10991 1.0990000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10992 1.0991000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10993 1.0992000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10994 1.0993000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10995 1.0994000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10996 1.0995000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10997 1.0996000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10998 1.0997000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +10999 1.0998000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 +11000 1.0999000000000E+01 0.0000000000000E+00 0.00E+00 0.00E+00 + + + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 4.0.1 06/04/2019 +# +#While it is not required under the terms of the GNU GPL, it is +#suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +#in any publication utilizing these pseudopotentials. +# +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Al 13.00 3 2 3 psp8 +# +# n l f + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 0 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.40000 0.00000 4 8 4.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.40000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.75000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact + 0 0.00000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -2.00 2.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.0000 0.0100 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + diff --git a/tests/ofdft/Al96_OFDFT/high_accuracy/Al96_OFDFT.inpt b/tests/ofdft/Al96_OFDFT/high_accuracy/Al96_OFDFT.inpt new file mode 100644 index 00000000..33118175 --- /dev/null +++ b/tests/ofdft/Al96_OFDFT/high_accuracy/Al96_OFDFT.inpt @@ -0,0 +1,15 @@ +# nprocs: 4 + +# Test: Al # +CELL: 16 24 32 +MESH_SPACING: 0.2 +FD_ORDER: 6 +BC: P P P +EXCHANGE_CORRELATION: LDA_PZ + +TOL_POISSON: 1.00E-08 +TOL_PSEUDOCHARGE: 1.00E-08 + +OFDFT_FLAG: 1 +OFDFT_LAMBDA: 0.2 +TOL_OFDFT: 1E-3 \ No newline at end of file diff --git a/tests/ofdft/Al96_OFDFT/high_accuracy/Al96_OFDFT.ion b/tests/ofdft/Al96_OFDFT/high_accuracy/Al96_OFDFT.ion new file mode 100644 index 00000000..3f122f05 --- /dev/null +++ b/tests/ofdft/Al96_OFDFT/high_accuracy/Al96_OFDFT.ion @@ -0,0 +1,117 @@ +#========================= +# format of ion file +#========================= +# ATOM_TYPE: +# N_TYPE_ATOM: +# COORD: +# +# ... +# RELAX: +# +# ... + + +# Reminder: when changing number of atoms, change the RELAX flags accordingly +# as well. + +ATOM_TYPE: Al # atom type followed with valence charge +N_TYPE_ATOM: 96 # number of atoms of this type +PSEUDO_POT: ../Al_goodwin.psp8 +COORD: # coordinates follows +0 0 24 + 4 0 28 + 0 4 28 + 0 0 16 + 4 0 20 + 8 0 24 +12 0 28 + 0 4 20 + 4 4 24 + 8 4 28 + 0 8 24 + 4 8 28 + 0 12 28 + 0 0 8 + 4 0 12 + 8 0 16 +12 0 20 + 0 4 12 + 4 4 16 + 8 4 20 +12 4 24 + 0 8 16 + 4 8 20 + 8 8 24 +12 8 28 + 0 12 20 + 4 12 24 + 8 12 28 + 0 16 24 + 4 16 28 + 0 20 28 + 0 0 0 + 4 0 4 + 8 0 8 +12 0 12 + 0 4 4 + 4 4 8 + 8 4 12 +12 4 16 + 0 8 8 + 4 8 12 + 8 8 16 +12 8 20 + 0 12 12 + 4 12 16 + 8 12 20 +12 12 24 + 0 16 16 + 4 16 20 + 8 16 24 +12 16 28 + 0 20 20 + 4 20 24 + 8 20 28 + 8 0 0 +12 0 4 + 4 4 0 + 8 4 4 +12 4 8 + 0 8 0 + 4 8 4 + 8 8 8 +12 8 12 + 0 12 4 + 4 12 8 + 8 12 12 +12 12 16 + 0 16 8 + 4 16 12 + 8 16 16 +12 16 20 + 0 20 12 + 4 20 16 + 8 20 20 +12 20 24 +12 4 0 + 8 8 0 +12 8 4 + 4 12 0 + 8 12 4 +12 12 8 + 0 16 0 + 4 16 4 + 8 16 8 +12 16 12 + 0 20 4 + 4 20 8 + 8 20 12 +12 20 16 +12 12 0 + 8 16 0 +12 16 4 + 4 20 0 + 8 20 4 +12 20 8 +12 20 0 + diff --git a/tests/ofdft/Al96_OFDFT/high_accuracy/Al96_OFDFT.refout b/tests/ofdft/Al96_OFDFT/high_accuracy/Al96_OFDFT.refout new file mode 100644 index 00000000..da6ed730 --- /dev/null +++ b/tests/ofdft/Al96_OFDFT/high_accuracy/Al96_OFDFT.refout @@ -0,0 +1,127 @@ +*************************************************************************** +* SPARC (version June 24, 2024) * +* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Start time: Mon Jun 24 15:45:01 2024 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 16 24 32 +LATVEC: +1.000000000000000 0.000000000000000 0.000000000000000 +0.000000000000000 1.000000000000000 0.000000000000000 +0.000000000000000 0.000000000000000 1.000000000000000 +FD_GRID: 80 120 160 +FD_ORDER: 6 +BC: P P P +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +SPIN_TYP: 0 +ELEC_TEMP_TYPE: Gaussian +SMEARING: 0.007349864435 +EXCHANGE_CORRELATION: LDA_PZ +OFDFT_FLAG: 1 +TOL_OFDFT: 1.00E-03 +OFDFT_LAMBDA: 0.2 +CALC_STRESS: 0 +CALC_PRES: 0 +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 2.16E-04 +POISSON_SOLVER: AAR +TOL_POISSON: 1.00E-08 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-08 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +TOL_PRECOND: 4.00E-05 +PRECOND_KERKER_KTF: 1 +PRECOND_KERKER_THRESH: 0.1 +MIXING_PARAMETER: 0.3 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART: 0 +REFERENCE_CUTOFF: 0.5 +RHO_TRIGGER: 4 +NUM_CHEFSI: 1 +FIX_RAND: 0 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_ENERGY_DENSITY: 0 +OUTPUT_FILE: Al96_OFDFT/temp_run/Al96_OFDFT +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +16.000000000000000 0.000000000000000 0.000000000000000 +0.000000000000000 24.000000000000000 0.000000000000000 +0.000000000000000 0.000000000000000 32.000000000000000 +Volume: 1.2288000000E+04 (Bohr^3) +Density: 2.1079326953E-01 (amu/Bohr^3), 2.3621226209E+00 (g/cc) +*************************************************************************** + Parallelization +*************************************************************************** +NP_DOMAIN_PHI_PARAL: 3 4 8 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 96 +Mesh spacing : 0.2 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : Al96_OFDFT/temp_run/Al96_OFDFT.out +Total number of atom types : 1 +Total number of atoms : 96 +Total number of electrons : 288 +Atom type 1 (valence electrons) : Al 3 +Pseudopotential : Al96_OFDFT/Al_goodwin.psp8 +Atomic mass : 26.9815385 +Pseudocharge radii of atom type 1 : 9.80 9.80 9.80 (x, y, z dir) +Number of atoms of type 1 : 96 +Estimated total memory usage : 2.58 GB +Estimated memory per processor : 27.56 MB +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#1) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.2098138457E+00 2.639E-02 0.903 +2 -2.2107354832E+00 1.702E-02 0.484 +3 -2.2116169331E+00 1.588E-02 0.402 +4 -2.2120969675E+00 1.261E-02 0.480 +5 -2.2126227479E+00 1.327E-02 0.433 +6 -2.2129355954E+00 6.915E-03 0.535 +7 -2.2130100752E+00 3.988E-03 0.467 +8 -2.2130439153E+00 2.781E-03 0.463 +9 -2.2130582865E+00 1.669E-03 0.812 +10 -2.2130652866E+00 1.745E-03 0.332 +11 -2.2130736451E+00 1.429E-03 0.341 +12 -2.2130772327E+00 8.697E-04 0.370 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2130772355E+00 (Ha/atom) +Total free energy : -2.1245541460E+02 (Ha) +Kinetic energy : 7.9289516603E+01 (Ha) +Exchange correlation energy : -7.5490942812E+01 (Ha) +Self and correction energy : -3.9370020080E+02 (Ha) +RMS force : 1.9436671610E-07 (Ha/Bohr) +Maximum force : 3.2231457604E-07 (Ha/Bohr) +Time for force calculation : 0.066 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 6.318 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * +*************************************************************************** + diff --git a/tests/ofdft/Al96_OFDFT/high_accuracy/Al96_OFDFT.refstatic b/tests/ofdft/Al96_OFDFT/high_accuracy/Al96_OFDFT.refstatic new file mode 100644 index 00000000..03ae8e20 --- /dev/null +++ b/tests/ofdft/Al96_OFDFT/high_accuracy/Al96_OFDFT.refstatic @@ -0,0 +1,198 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of Al: + 0.0000000000 0.0000000000 0.7500000000 + 0.2500000000 0.0000000000 0.8750000000 + 0.0000000000 0.1666666667 0.8750000000 + 0.0000000000 0.0000000000 0.5000000000 + 0.2500000000 0.0000000000 0.6250000000 + 0.5000000000 0.0000000000 0.7500000000 + 0.7500000000 0.0000000000 0.8750000000 + 0.0000000000 0.1666666667 0.6250000000 + 0.2500000000 0.1666666667 0.7500000000 + 0.5000000000 0.1666666667 0.8750000000 + 0.0000000000 0.3333333333 0.7500000000 + 0.2500000000 0.3333333333 0.8750000000 + 0.0000000000 0.5000000000 0.8750000000 + 0.0000000000 0.0000000000 0.2500000000 + 0.2500000000 0.0000000000 0.3750000000 + 0.5000000000 0.0000000000 0.5000000000 + 0.7500000000 0.0000000000 0.6250000000 + 0.0000000000 0.1666666667 0.3750000000 + 0.2500000000 0.1666666667 0.5000000000 + 0.5000000000 0.1666666667 0.6250000000 + 0.7500000000 0.1666666667 0.7500000000 + 0.0000000000 0.3333333333 0.5000000000 + 0.2500000000 0.3333333333 0.6250000000 + 0.5000000000 0.3333333333 0.7500000000 + 0.7500000000 0.3333333333 0.8750000000 + 0.0000000000 0.5000000000 0.6250000000 + 0.2500000000 0.5000000000 0.7500000000 + 0.5000000000 0.5000000000 0.8750000000 + 0.0000000000 0.6666666667 0.7500000000 + 0.2500000000 0.6666666667 0.8750000000 + 0.0000000000 0.8333333333 0.8750000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.2500000000 0.0000000000 0.1250000000 + 0.5000000000 0.0000000000 0.2500000000 + 0.7500000000 0.0000000000 0.3750000000 + 0.0000000000 0.1666666667 0.1250000000 + 0.2500000000 0.1666666667 0.2500000000 + 0.5000000000 0.1666666667 0.3750000000 + 0.7500000000 0.1666666667 0.5000000000 + 0.0000000000 0.3333333333 0.2500000000 + 0.2500000000 0.3333333333 0.3750000000 + 0.5000000000 0.3333333333 0.5000000000 + 0.7500000000 0.3333333333 0.6250000000 + 0.0000000000 0.5000000000 0.3750000000 + 0.2500000000 0.5000000000 0.5000000000 + 0.5000000000 0.5000000000 0.6250000000 + 0.7500000000 0.5000000000 0.7500000000 + 0.0000000000 0.6666666667 0.5000000000 + 0.2500000000 0.6666666667 0.6250000000 + 0.5000000000 0.6666666667 0.7500000000 + 0.7500000000 0.6666666667 0.8750000000 + 0.0000000000 0.8333333333 0.6250000000 + 0.2500000000 0.8333333333 0.7500000000 + 0.5000000000 0.8333333333 0.8750000000 + 0.5000000000 0.0000000000 0.0000000000 + 0.7500000000 0.0000000000 0.1250000000 + 0.2500000000 0.1666666667 0.0000000000 + 0.5000000000 0.1666666667 0.1250000000 + 0.7500000000 0.1666666667 0.2500000000 + 0.0000000000 0.3333333333 0.0000000000 + 0.2500000000 0.3333333333 0.1250000000 + 0.5000000000 0.3333333333 0.2500000000 + 0.7500000000 0.3333333333 0.3750000000 + 0.0000000000 0.5000000000 0.1250000000 + 0.2500000000 0.5000000000 0.2500000000 + 0.5000000000 0.5000000000 0.3750000000 + 0.7500000000 0.5000000000 0.5000000000 + 0.0000000000 0.6666666667 0.2500000000 + 0.2500000000 0.6666666667 0.3750000000 + 0.5000000000 0.6666666667 0.5000000000 + 0.7500000000 0.6666666667 0.6250000000 + 0.0000000000 0.8333333333 0.3750000000 + 0.2500000000 0.8333333333 0.5000000000 + 0.5000000000 0.8333333333 0.6250000000 + 0.7500000000 0.8333333333 0.7500000000 + 0.7500000000 0.1666666667 0.0000000000 + 0.5000000000 0.3333333333 0.0000000000 + 0.7500000000 0.3333333333 0.1250000000 + 0.2500000000 0.5000000000 0.0000000000 + 0.5000000000 0.5000000000 0.1250000000 + 0.7500000000 0.5000000000 0.2500000000 + 0.0000000000 0.6666666667 0.0000000000 + 0.2500000000 0.6666666667 0.1250000000 + 0.5000000000 0.6666666667 0.2500000000 + 0.7500000000 0.6666666667 0.3750000000 + 0.0000000000 0.8333333333 0.1250000000 + 0.2500000000 0.8333333333 0.2500000000 + 0.5000000000 0.8333333333 0.3750000000 + 0.7500000000 0.8333333333 0.5000000000 + 0.7500000000 0.5000000000 0.0000000000 + 0.5000000000 0.6666666667 0.0000000000 + 0.7500000000 0.6666666667 0.1250000000 + 0.2500000000 0.8333333333 0.0000000000 + 0.5000000000 0.8333333333 0.1250000000 + 0.7500000000 0.8333333333 0.2500000000 + 0.7500000000 0.8333333333 0.0000000000 +Total free energy (Ha): -2.124554146046475E+02 +Atomic forces (Ha/Bohr): + 1.9338856819E-08 2.0146735442E-09 -7.4766933592E-08 + -7.6388814794E-09 1.2996286779E-09 -2.5539472533E-07 + 2.4621313291E-08 -7.3429061215E-09 -2.5013913838E-07 + 1.6089420099E-08 3.0357001907E-09 3.0303133038E-07 + 3.0159510987E-09 2.7289373335E-09 1.7277283470E-07 + -1.9322497532E-08 2.1821113492E-09 -8.2282284370E-08 + 7.6289219081E-09 1.6514418332E-09 -2.6226338510E-07 + 1.5555573799E-08 2.8700986197E-09 1.6326064211E-07 + 3.4074171935E-09 -3.9929901803E-09 -7.8904276670E-08 + -2.4590646910E-08 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-4.7449704831E-10 -1.4891356725E-07 + -2.6250310092E-08 -7.3907455584E-09 5.6681624966E-08 + 2.3921574385E-08 -1.0676061046E-08 2.4999985420E-07 + 2.9752607125E-08 2.4424576027E-10 -1.5150585855E-07 + -3.4833869968E-08 -6.1525289563E-09 4.3935654033E-08 + -2.0597586896E-08 -8.5911433326E-09 2.5532737174E-07 + 8.2804122004E-09 -6.1267776329E-09 3.1142530412E-07 + 2.2884338935E-08 -1.4734523231E-09 -2.7021624900E-07 + -2.9250665623E-08 5.4338700815E-09 -2.8052430228E-07 + 3.4440023983E-08 -6.4641455085E-10 -1.4680223962E-07 + -2.3342989914E-08 6.2435316334E-09 -2.7449734940E-07 + -2.9753184060E-08 2.6780693918E-10 -1.5958353287E-07 + 3.4812265359E-08 -5.8138053459E-09 5.0375364989E-08 + 2.3343283900E-08 6.3696129235E-09 -2.7779129128E-07 diff --git a/tests/ofdft/Al96_OFDFT/high_accuracy/output.sparc b/tests/ofdft/Al96_OFDFT/high_accuracy/output.sparc new file mode 100644 index 00000000..3ae18746 --- /dev/null +++ b/tests/ofdft/Al96_OFDFT/high_accuracy/output.sparc @@ -0,0 +1,21 @@ +--------------------------------------- +Begin PBS Prologue Wed Oct 27 11:09:44 EDT 2021 +Job ID: 7039995.sched-hive.pace.gatech.edu +User ID: skumar416 +Job name: testing_suite +Queue: hive-interact +End PBS Prologue Wed Oct 27 11:09:44 EDT 2021 +--------------------------------------- +/storage/hive/scratch/5/skumar416/00merge_dev_sparc_10272021/tests_LHQ/Al96_OFDFT/temp_run +--------------------------------------- +Begin PBS Epilogue Wed Oct 27 11:09:49 EDT 2021 +Job ID: 7039995.sched-hive.pace.gatech.edu +User ID: skumar416 +Job name: testing_suite +Resources: nodes=1:ppn=24,pmem=7gb,walltime=01:00:00,neednodes=1:ppn=24 +Rsrc Used: cput=00:00:16,vmem=0kb,walltime=00:00:05,mem=0kb,energy_used=0 +Queue: hive-interact +Nodes: +atl1-1-01-017-3-r.pace.gatech.edu +End PBS Epilogue Wed Oct 27 11:09:49 EDT 2021 +--------------------------------------- diff --git a/tests/ofdft/Al96_OFDFT/standard/Al96_OFDFT.inpt b/tests/ofdft/Al96_OFDFT/standard/Al96_OFDFT.inpt new file mode 100644 index 00000000..25acd964 --- /dev/null +++ b/tests/ofdft/Al96_OFDFT/standard/Al96_OFDFT.inpt @@ -0,0 +1,15 @@ +# nprocs: 4 + +# Test: Al # +CELL: 16 24 32 +MESH_SPACING: 0.4 +FD_ORDER: 6 +BC: P P P +EXCHANGE_CORRELATION: LDA_PZ + +TOL_POISSON: 1.00E-08 +TOL_PSEUDOCHARGE: 1.00E-08 + +OFDFT_FLAG: 1 +OFDFT_LAMBDA: 0.2 +TOL_OFDFT: 1E-3 \ No newline at end of file diff --git a/tests/ofdft/Al96_OFDFT/standard/Al96_OFDFT.ion b/tests/ofdft/Al96_OFDFT/standard/Al96_OFDFT.ion new file mode 100644 index 00000000..3f122f05 --- /dev/null +++ b/tests/ofdft/Al96_OFDFT/standard/Al96_OFDFT.ion @@ -0,0 +1,117 @@ +#========================= +# format of ion file +#========================= +# ATOM_TYPE: +# N_TYPE_ATOM: +# COORD: +# +# ... +# RELAX: +# +# ... + + +# Reminder: when changing number of atoms, change the RELAX flags accordingly +# as well. + +ATOM_TYPE: Al # atom type followed with valence charge +N_TYPE_ATOM: 96 # number of atoms of this type +PSEUDO_POT: ../Al_goodwin.psp8 +COORD: # coordinates follows +0 0 24 + 4 0 28 + 0 4 28 + 0 0 16 + 4 0 20 + 8 0 24 +12 0 28 + 0 4 20 + 4 4 24 + 8 4 28 + 0 8 24 + 4 8 28 + 0 12 28 + 0 0 8 + 4 0 12 + 8 0 16 +12 0 20 + 0 4 12 + 4 4 16 + 8 4 20 +12 4 24 + 0 8 16 + 4 8 20 + 8 8 24 +12 8 28 + 0 12 20 + 4 12 24 + 8 12 28 + 0 16 24 + 4 16 28 + 0 20 28 + 0 0 0 + 4 0 4 + 8 0 8 +12 0 12 + 0 4 4 + 4 4 8 + 8 4 12 +12 4 16 + 0 8 8 + 4 8 12 + 8 8 16 +12 8 20 + 0 12 12 + 4 12 16 + 8 12 20 +12 12 24 + 0 16 16 + 4 16 20 + 8 16 24 +12 16 28 + 0 20 20 + 4 20 24 + 8 20 28 + 8 0 0 +12 0 4 + 4 4 0 + 8 4 4 +12 4 8 + 0 8 0 + 4 8 4 + 8 8 8 +12 8 12 + 0 12 4 + 4 12 8 + 8 12 12 +12 12 16 + 0 16 8 + 4 16 12 + 8 16 16 +12 16 20 + 0 20 12 + 4 20 16 + 8 20 20 +12 20 24 +12 4 0 + 8 8 0 +12 8 4 + 4 12 0 + 8 12 4 +12 12 8 + 0 16 0 + 4 16 4 + 8 16 8 +12 16 12 + 0 20 4 + 4 20 8 + 8 20 12 +12 20 16 +12 12 0 + 8 16 0 +12 16 4 + 4 20 0 + 8 20 4 +12 20 8 +12 20 0 + diff --git a/tests/ofdft/Al96_OFDFT/standard/Al96_OFDFT.refout b/tests/ofdft/Al96_OFDFT/standard/Al96_OFDFT.refout new file mode 100644 index 00000000..1c912005 --- /dev/null +++ b/tests/ofdft/Al96_OFDFT/standard/Al96_OFDFT.refout @@ -0,0 +1,121 @@ +*************************************************************************** +* SPARC (version August 11, 2024) * +* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Start time: Sun Aug 11 16:22:33 2024 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 16 24 32 +LATVEC: +1.000000000000000 0.000000000000000 0.000000000000000 +0.000000000000000 1.000000000000000 0.000000000000000 +0.000000000000000 0.000000000000000 1.000000000000000 +FD_GRID: 40 60 80 +FD_ORDER: 6 +BC: P P P +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +SPIN_TYP: 0 +ELEC_TEMP_TYPE: Gaussian +SMEARING: 0.007349864435 +EXCHANGE_CORRELATION: LDA_PZ +OFDFT_FLAG: 1 +TOL_OFDFT: 1.00E-03 +OFDFT_LAMBDA: 0.2 +CALC_STRESS: 0 +CALC_PRES: 0 +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 2.16E-04 +POISSON_SOLVER: AAR +TOL_POISSON: 1.00E-08 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-08 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +TOL_PRECOND: 1.60E-04 +PRECOND_KERKER_KTF: 1 +PRECOND_KERKER_THRESH: 0.1 +MIXING_PARAMETER: 0.3 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART: 0 +REFERENCE_CUTOFF: 0.5 +RHO_TRIGGER: 4 +NUM_CHEFSI: 1 +FIX_RAND: 0 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_ENERGY_DENSITY: 0 +OUTPUT_FILE: ofdft_tests/Al96_OFDFT/temp_run/Al96_OFDFT +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +16.000000000000000 0.000000000000000 0.000000000000000 +0.000000000000000 24.000000000000000 0.000000000000000 +0.000000000000000 0.000000000000000 32.000000000000000 +Volume: 1.2288000000E+04 (Bohr^3) +Density: 2.1079326953E-01 (amu/Bohr^3), 2.3621226209E+00 (g/cc) +*************************************************************************** + Parallelization +*************************************************************************** +NP_DOMAIN_PHI_PARAL: 2 4 6 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 48 +Mesh spacing : 0.4 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : ofdft_tests/Al96_OFDFT/temp_run/Al96_OFDFT.out +Total number of atom types : 1 +Total number of atoms : 96 +Total number of electrons : 288 +Atom type 1 (valence electrons) : Al 3 +Pseudopotential : ofdft_tests/Al96_OFDFT/Al_goodwin.psp8 +Atomic mass : 26.9815385 +Pseudocharge radii of atom type 1 : 10.80 10.80 10.80 (x, y, z dir) +Number of atoms of type 1 : 96 +Estimated total memory usage : 330.32 MB +Estimated memory per processor : 6.88 MB +=================================================================== + Orbital Free DFT NLCG (OFDFT-NLCG#1) +=================================================================== +Iteration Free Energy (Ha/atom) NLCG Error Timing (sec) +1 -2.2113131352E+00 1.169E-02 0.147 +2 -2.2122096855E+00 9.470E-03 0.067 +3 -2.2130008481E+00 4.565E-03 0.064 +4 -2.2131000196E+00 2.042E-03 0.076 +5 -2.2131286521E+00 1.029E-03 0.058 +6 -2.2131354978E+00 6.624E-04 0.096 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2131355049E+00 (Ha/atom) +Total free energy : -2.1246100847E+02 (Ha) +Kinetic energy : 7.9292937664E+01 (Ha) +Exchange correlation energy : -7.5491857917E+01 (Ha) +Self and correction energy : -3.9354731727E+02 (Ha) +RMS force : 7.2592304724E-06 (Ha/Bohr) +Maximum force : 1.0850124513E-05 (Ha/Bohr) +Time for force calculation : 0.061 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 0.691 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * +*************************************************************************** + diff --git a/tests/ofdft/Al96_OFDFT/standard/Al96_OFDFT.refstatic b/tests/ofdft/Al96_OFDFT/standard/Al96_OFDFT.refstatic new file mode 100644 index 00000000..536ee74d --- /dev/null +++ b/tests/ofdft/Al96_OFDFT/standard/Al96_OFDFT.refstatic @@ -0,0 +1,198 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of Al: + 0.0000000000 0.0000000000 0.7500000000 + 0.2500000000 0.0000000000 0.8750000000 + 0.0000000000 0.1666666667 0.8750000000 + 0.0000000000 0.0000000000 0.5000000000 + 0.2500000000 0.0000000000 0.6250000000 + 0.5000000000 0.0000000000 0.7500000000 + 0.7500000000 0.0000000000 0.8750000000 + 0.0000000000 0.1666666667 0.6250000000 + 0.2500000000 0.1666666667 0.7500000000 + 0.5000000000 0.1666666667 0.8750000000 + 0.0000000000 0.3333333333 0.7500000000 + 0.2500000000 0.3333333333 0.8750000000 + 0.0000000000 0.5000000000 0.8750000000 + 0.0000000000 0.0000000000 0.2500000000 + 0.2500000000 0.0000000000 0.3750000000 + 0.5000000000 0.0000000000 0.5000000000 + 0.7500000000 0.0000000000 0.6250000000 + 0.0000000000 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0.7500000000 0.5000000000 0.5000000000 + 0.0000000000 0.6666666667 0.2500000000 + 0.2500000000 0.6666666667 0.3750000000 + 0.5000000000 0.6666666667 0.5000000000 + 0.7500000000 0.6666666667 0.6250000000 + 0.0000000000 0.8333333333 0.3750000000 + 0.2500000000 0.8333333333 0.5000000000 + 0.5000000000 0.8333333333 0.6250000000 + 0.7500000000 0.8333333333 0.7500000000 + 0.7500000000 0.1666666667 0.0000000000 + 0.5000000000 0.3333333333 0.0000000000 + 0.7500000000 0.3333333333 0.1250000000 + 0.2500000000 0.5000000000 0.0000000000 + 0.5000000000 0.5000000000 0.1250000000 + 0.7500000000 0.5000000000 0.2500000000 + 0.0000000000 0.6666666667 0.0000000000 + 0.2500000000 0.6666666667 0.1250000000 + 0.5000000000 0.6666666667 0.2500000000 + 0.7500000000 0.6666666667 0.3750000000 + 0.0000000000 0.8333333333 0.1250000000 + 0.2500000000 0.8333333333 0.2500000000 + 0.5000000000 0.8333333333 0.3750000000 + 0.7500000000 0.8333333333 0.5000000000 + 0.7500000000 0.5000000000 0.0000000000 + 0.5000000000 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-5.9069768934E-09 -2.9409072288E-06 + -3.7821444976E-09 -4.4244235731E-08 -9.7234641639E-06 + -9.4510539683E-09 -3.7466576220E-08 -1.0816899560E-05 + 1.2063505074E-10 -7.4812074763E-09 -5.5740970794E-06 + 2.7505085847E-08 -2.3791938761E-08 -9.7418186572E-06 + 3.1106355521E-09 -1.4292248650E-08 -1.0795529116E-05 + -4.2200134787E-09 2.4439386197E-08 -5.5140288050E-06 + -2.6436719503E-08 4.5149356664E-08 2.9761081257E-06 + 5.2356096460E-09 -9.4581105544E-08 1.0803272240E-05 + 2.3728901343E-08 -3.3596839646E-08 1.0807769802E-05 + 1.1998956500E-08 -2.0076372493E-08 5.6103837798E-06 + -1.0872099058E-08 6.9819417378E-08 1.0816111488E-05 + 4.8418881948E-09 3.8929039730E-08 5.6070047815E-06 + 2.9314221306E-09 -2.5193017490E-08 -2.8915927595E-06 + -5.5463698367E-09 7.1826913567E-08 1.0809922045E-05 + 1.0353934927E-08 7.2829212269E-08 5.5606194561E-06 + -1.9148589410E-08 1.6643882019E-08 -2.9520429054E-06 + 3.8311170100E-09 -5.5810792349E-08 -9.7160094116E-06 + 1.5167827299E-08 4.0788464870E-08 5.5173877999E-06 + 2.3763211800E-08 1.7220089691E-08 -3.0024618709E-06 + -2.7549978661E-08 -1.7643081891E-08 -9.7597229815E-06 + -3.0626480018E-09 -1.8849769854E-08 -1.0778095765E-05 + 1.0853398701E-08 5.4394488540E-08 1.0808940172E-05 + 5.5078760153E-09 9.7047504853E-08 1.0805503528E-05 + -1.0438332779E-08 5.9219034623E-08 5.5402165296E-06 + 2.0044289136E-08 4.3251782607E-08 1.0822075482E-05 + -1.5153243467E-08 4.3266351970E-08 5.5251549871E-06 + -2.3742273725E-08 6.7763315160E-09 -3.0108499650E-06 + -2.0060284130E-08 4.0110686357E-08 1.0812880589E-05 diff --git a/tests/ofdft/Al96_OFDFT/standard/output.sparc b/tests/ofdft/Al96_OFDFT/standard/output.sparc new file mode 100644 index 00000000..3ae18746 --- /dev/null +++ b/tests/ofdft/Al96_OFDFT/standard/output.sparc @@ -0,0 +1,21 @@ +--------------------------------------- +Begin PBS Prologue Wed Oct 27 11:09:44 EDT 2021 +Job ID: 7039995.sched-hive.pace.gatech.edu +User ID: skumar416 +Job name: testing_suite +Queue: hive-interact +End PBS Prologue Wed Oct 27 11:09:44 EDT 2021 +--------------------------------------- +/storage/hive/scratch/5/skumar416/00merge_dev_sparc_10272021/tests_LHQ/Al96_OFDFT/temp_run +--------------------------------------- +Begin PBS Epilogue Wed Oct 27 11:09:49 EDT 2021 +Job ID: 7039995.sched-hive.pace.gatech.edu +User ID: skumar416 +Job name: testing_suite +Resources: nodes=1:ppn=24,pmem=7gb,walltime=01:00:00,neednodes=1:ppn=24 +Rsrc Used: cput=00:00:16,vmem=0kb,walltime=00:00:05,mem=0kb,energy_used=0 +Queue: hive-interact +Nodes: +atl1-1-01-017-3-r.pace.gatech.edu +End PBS Epilogue Wed Oct 27 11:09:49 EDT 2021 +--------------------------------------- diff --git a/tests/xc/exx_tests/C_HSE_aux/high_accuracy/C_HSE_aux.inpt b/tests/xc/exx_tests/C_HSE_aux/high_accuracy/C_HSE_aux.inpt index ac413e83..55313952 100644 --- a/tests/xc/exx_tests/C_HSE_aux/high_accuracy/C_HSE_aux.inpt +++ b/tests/xc/exx_tests/C_HSE_aux/high_accuracy/C_HSE_aux.inpt @@ -17,7 +17,6 @@ TOL_SCF: 1e-6 ELEC_TEMP_TYPE: fd ELEC_TEMP: 315.773 -ACE_FLAG: 1 EXX_DIVERGENCE: AUXILIARY EXX_RANGE_FOCK: 0.106 diff --git a/tests/xc/exx_tests/C_HSE_aux/high_accuracy/C_HSE_aux.refout b/tests/xc/exx_tests/C_HSE_aux/high_accuracy/C_HSE_aux.refout index 98dd69e4..325b4b3a 100644 --- a/tests/xc/exx_tests/C_HSE_aux/high_accuracy/C_HSE_aux.refout +++ b/tests/xc/exx_tests/C_HSE_aux/high_accuracy/C_HSE_aux.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version June 24, 2024) * +* SPARC (version July 25, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Mon Jun 24 20:13:38 2024 * +* Start time: Thu Jul 25 14:46:46 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -25,6 +25,11 @@ EXX_RANGE_PBE: 0.106000 NSTATES: 8 CHEB_DEGREE: 58 CHEFSI_BOUND_FLAG: 0 +EXX_DIVERGENCE: AUXILIARY +EXX_METHOD: FFT +EXX_MEM: 20 +EXX_ACE_VALENCE_STATES: 3 +EXX_DOWNSAMPLING: 1 1 1 CALC_STRESS: 1 MAXIT_SCF: 100 MINIT_SCF: 2 @@ -34,6 +39,12 @@ POISSON_SOLVER: AAR TOL_POISSON: 1.00E-08 TOL_LANCZOS: 1.00E-02 TOL_PSEUDOCHARGE: 1.00E-09 +EXX_ACC: 1 +EXX_FRAC: 0.25 +TOL_FOCK: 2.00E-07 +TOL_SCF_INIT: 1.00E-03 +MAXIT_FOCK: 20 +MINIT_FOCK: 2 MIXING_VARIABLE: density MIXING_PRECOND: kerker TOL_PRECOND: 5.55E-06 @@ -53,17 +64,6 @@ PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 PRINT_ENERGY_DENSITY: 0 -EXX_FRAC: 0.25 -TOL_FOCK: 2.00E-07 -TOL_SCF_INIT: 1.00E-03 -MAXIT_FOCK: 20 -MINIT_FOCK: 2 -EXX_METHOD: FOURIER_SPACE -EXX_DIVERGENCE: AUXILIARY -EXX_MEM: 20 -ACE_FLAG: 1 -EXX_ACE_VALENCE_STATES: 3 -EXX_DOWNSAMPLING: 1 1 1 OUTPUT_FILE: C_HSE_aux/temp_run/C_HSE_aux *************************************************************************** Cell @@ -100,106 +100,106 @@ Pseudocharge radii of atom type 1 : 7.74 7.74 7.74 (x, y, z dir) Number of atoms of type 1 : 2 Estimated total memory usage : 315.36 MB Estimated memory per processor : 3.28 MB -WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.4580976074E+00 3.467E-01 0.841 -2 -5.5416415339E+00 2.263E-01 0.336 -3 -5.5414981114E+00 1.639E-01 0.338 -4 -5.5325872371E+00 7.917E-02 0.330 -5 -5.5313760097E+00 3.598E-02 0.326 -6 -5.5313426373E+00 1.444E-02 0.379 -7 -5.5314408227E+00 3.787E-03 0.344 -8 -5.5314511331E+00 2.777E-03 0.312 -9 -5.5314525960E+00 5.819E-04 0.295 +1 -5.4580976074E+00 3.467E-01 0.888 +2 -5.5416415339E+00 2.263E-01 0.331 +3 -5.5414981114E+00 1.639E-01 0.331 +4 -5.5325872371E+00 7.917E-02 0.326 +5 -5.5313760097E+00 3.598E-02 0.354 +6 -5.5313426373E+00 1.444E-02 0.327 +7 -5.5314408227E+00 3.787E-03 0.303 +8 -5.5314511331E+00 2.777E-03 0.302 +9 -5.5314525960E+00 5.819E-04 0.289 Total number of SCF: 9 No.1 Exx outer loop. ACE timing: 0.251 (sec) -1 -5.4745973245E+00 1.769E-03 0.339 -2 -5.4753413668E+00 2.028E-02 0.302 -3 -5.4753955412E+00 1.713E-02 0.298 -4 -5.4753971761E+00 1.808E-02 0.337 -5 -5.4754118167E+00 1.882E-02 0.316 -6 -5.4754224803E+00 1.949E-02 0.305 -7 -5.4754029452E+00 1.846E-02 0.307 -8 -5.4754121603E+00 1.906E-02 0.314 -9 -5.4754901728E+00 2.396E-02 0.313 -10 -5.4755311956E+00 2.895E-02 0.333 -11 -5.4752518079E+00 5.128E-03 0.318 -12 -5.4752478071E+00 2.666E-03 0.317 -13 -5.4752467006E+00 4.139E-04 0.302 -14 -5.4752467951E+00 3.138E-04 0.300 -15 -5.4752468018E+00 1.044E-04 0.290 -16 -5.4752468019E+00 1.640E-05 0.272 -17 -5.4752467968E+00 5.140E-06 0.265 -18 -5.4752467942E+00 5.719E-06 0.272 -19 -5.4752467773E+00 1.160E-06 0.258 -20 -5.4752467944E+00 1.014E-06 0.259 -21 -5.4752467936E+00 2.353E-07 0.251 -Total number of SCF: 21 -Exx outer loop error: 1.7056285082e-04 +1 -5.4745973245E+00 1.769E-03 0.356 +2 -5.4753413668E+00 2.028E-02 0.301 +3 -5.4753907692E+00 1.694E-02 0.308 +4 -5.4753921883E+00 1.795E-02 0.304 +5 -5.4753983360E+00 1.815E-02 0.314 +6 -5.4754376627E+00 2.138E-02 0.313 +7 -5.4755474367E+00 2.781E-02 0.304 +8 -5.4755836905E+00 2.946E-02 0.319 +9 -5.4754018270E+00 1.960E-02 0.313 +10 -5.4753096713E+00 1.249E-02 0.324 +11 -5.4752482760E+00 1.820E-03 0.310 +12 -5.4752469588E+00 6.823E-04 0.300 +13 -5.4752467882E+00 8.008E-05 0.276 +14 -5.4752467823E+00 8.872E-05 0.279 +15 -5.4752467721E+00 3.826E-05 0.265 +16 -5.4752467743E+00 1.191E-05 0.270 +17 -5.4752467782E+00 3.685E-06 0.254 +18 -5.4752467817E+00 2.699E-06 0.256 +19 -5.4752467972E+00 9.211E-07 0.239 +Total number of SCF: 19 +Exx outer loop error: 1.7055961476e-04 -No.2 Exx outer loop. ACE timing: 0.031 (sec) -1 -5.4753070801E+00 2.767E-04 0.348 -2 -5.4753116052E+00 1.530E-03 0.307 -3 -5.4753112629E+00 6.124E-04 0.353 -4 -5.4753113699E+00 8.672E-04 0.308 -5 -5.4753111018E+00 3.185E-04 0.290 -6 -5.4753110769E+00 1.653E-04 0.314 -7 -5.4753110680E+00 6.542E-05 0.310 -8 -5.4753110623E+00 4.065E-05 0.343 -9 -5.4753110366E+00 3.666E-06 0.262 -10 -5.4753110531E+00 1.217E-06 0.259 -11 -5.4753110632E+00 8.415E-07 0.253 -Total number of SCF: 11 -Exx outer loop error: 1.0956537249e-05 +No.2 Exx outer loop. ACE timing: 0.032 (sec) +1 -5.4753070969E+00 2.764E-04 0.318 +2 -5.4753116044E+00 1.530E-03 0.336 +3 -5.4753110677E+00 3.567E-04 0.308 +4 -5.4753115994E+00 1.123E-03 0.299 +5 -5.4753113156E+00 7.218E-04 0.299 +6 -5.4753111479E+00 4.181E-04 0.337 +7 -5.4753110842E+00 2.973E-04 0.296 +8 -5.4753110446E+00 2.237E-05 0.283 +9 -5.4753110644E+00 1.634E-05 0.277 +10 -5.4753110362E+00 9.817E-06 0.273 +11 -5.4753110605E+00 1.065E-06 0.259 +12 -5.4753110489E+00 2.797E-06 0.248 +13 -5.4753110553E+00 1.979E-06 0.251 +14 -5.4753110560E+00 8.482E-07 0.242 +Total number of SCF: 14 +Exx outer loop error: 1.0958149614e-05 -No.3 Exx outer loop. ACE timing: 0.017 (sec) -1 -5.4753115795E+00 1.006E-04 0.313 -2 -5.4753116000E+00 1.316E-04 0.301 -3 -5.4753116107E+00 1.152E-04 0.290 -4 -5.4753115836E+00 1.741E-05 0.274 -5 -5.4753116148E+00 2.868E-06 0.270 -6 -5.4753115907E+00 6.384E-06 0.262 -7 -5.4753116115E+00 1.489E-06 0.256 -8 -5.4753115844E+00 1.830E-06 0.269 -9 -5.4753116138E+00 1.545E-06 0.288 -10 -5.4753116040E+00 1.307E-06 0.254 -11 -5.4753116075E+00 6.224E-07 0.260 -Total number of SCF: 11 -Exx outer loop error: 9.2362571597e-07 +No.3 Exx outer loop. ACE timing: 0.016 (sec) +1 -5.4753115762E+00 1.006E-04 0.311 +2 -5.4753116001E+00 1.320E-04 0.290 +3 -5.4753116193E+00 4.440E-05 0.275 +4 -5.4753116097E+00 3.364E-05 0.278 +5 -5.4753116143E+00 1.194E-05 0.269 +6 -5.4753116102E+00 1.827E-05 0.329 +7 -5.4753115872E+00 1.756E-06 0.264 +8 -5.4753115915E+00 1.634E-06 0.258 +9 -5.4753116044E+00 2.097E-06 0.259 +10 -5.4753116063E+00 4.655E-07 0.252 +Total number of SCF: 10 +Exx outer loop error: 9.1918738004e-07 -No.4 Exx outer loop. ACE timing: 0.017 (sec) -1 -5.4753116158E+00 3.343E-05 0.303 -2 -5.4753116079E+00 2.116E-05 0.277 -3 -5.4753116076E+00 1.438E-05 0.277 -4 -5.4753116217E+00 2.061E-06 0.256 -5 -5.4753116185E+00 1.551E-06 0.261 -6 -5.4753116053E+00 3.695E-07 0.252 -Total number of SCF: 6 -Exx outer loop error: 6.4478428707e-08 +No.4 Exx outer loop. ACE timing: 0.016 (sec) +1 -5.4753116038E+00 3.353E-05 0.301 +2 -5.4753116075E+00 2.161E-05 0.277 +3 -5.4753116229E+00 2.059E-05 0.332 +4 -5.4753115987E+00 2.936E-06 0.325 +5 -5.4753116225E+00 2.378E-06 0.265 +6 -5.4753116041E+00 3.567E-06 0.260 +7 -5.4753116226E+00 5.645E-07 0.244 +Total number of SCF: 7 +Exx outer loop error: 6.8709124779e-08 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -5.4753117343E+00 (Ha/atom) -Total free energy : -1.0950623469E+01 (Ha) -Band structure energy : 1.1164260888E+00 (Ha) -Exchange correlation energy : -4.4359534514E+00 (Ha) +Free energy per atom : -5.4753117600E+00 (Ha/atom) +Total free energy : -1.0950623520E+01 (Ha) +Band structure energy : 1.1164257886E+00 (Ha) +Exchange correlation energy : -4.4359533838E+00 (Ha) Self and correction energy : -2.0700051591E+01 (Ha) --Entropy*kb*T : -4.6464330235E-12 (Ha) -Fermi level : 4.5005081838E-01 (Ha) -RMS force : 5.8548857525E-01 (Ha/Bohr) -Maximum force : 5.8548857525E-01 (Ha/Bohr) -Time for force calculation : 0.133 (sec) -Pressure : 2.6705957453E+02 (GPa) -Maximum stress : 3.1989152109E+02 (GPa) -Time for stress calculation : 0.313 (sec) +-Entropy*kb*T : -4.6464432645E-12 (Ha) +Fermi level : 4.5005077295E-01 (Ha) +RMS force : 5.8548874275E-01 (Ha/Bohr) +Maximum force : 5.8548874275E-01 (Ha/Bohr) +Time for force calculation : 0.132 (sec) +Pressure : 2.6705961002E+02 (GPa) +Maximum stress : 3.1989172610E+02 (GPa) +Time for stress calculation : 0.314 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 20.229 sec +Total walltime : 20.100 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/xc/exx_tests/C_HSE_aux/high_accuracy/C_HSE_aux.refstatic b/tests/xc/exx_tests/C_HSE_aux/high_accuracy/C_HSE_aux.refstatic index 4b7abdaa..0877a2b1 100644 --- a/tests/xc/exx_tests/C_HSE_aux/high_accuracy/C_HSE_aux.refstatic +++ b/tests/xc/exx_tests/C_HSE_aux/high_accuracy/C_HSE_aux.refstatic @@ -4,11 +4,11 @@ Fractional coordinates of C: 0.0000000000 0.0000000000 0.0000000000 0.3000000000 0.3000000000 0.3000000000 -Total free energy (Ha): -1.095062346855257E+01 +Total free energy (Ha): -1.095062351999713E+01 Atomic forces (Ha/Bohr): - -3.3803210465E-01 -3.3803162363E-01 -3.3803223131E-01 - 3.3803210465E-01 3.3803162363E-01 3.3803223131E-01 + -3.3803220280E-01 -3.3803176324E-01 -3.3803228365E-01 + 3.3803220280E-01 3.3803176324E-01 3.3803228365E-01 Stress (GPa): - -2.6705965630E+02 -3.1989148183E+02 -3.1989146477E+02 - -3.1989148183E+02 -2.6705925678E+02 -3.1989152109E+02 - -3.1989146477E+02 -3.1989152109E+02 -2.6705981053E+02 + -2.6705970656E+02 -3.1989166636E+02 -3.1989166574E+02 + -3.1989166636E+02 -2.6705928620E+02 -3.1989172610E+02 + -3.1989166574E+02 -3.1989172610E+02 -2.6705983730E+02 diff --git a/tests/xc/exx_tests/C_HSE_aux/standard/C_HSE_aux.inpt b/tests/xc/exx_tests/C_HSE_aux/standard/C_HSE_aux.inpt index cfd4254b..081430f6 100644 --- a/tests/xc/exx_tests/C_HSE_aux/standard/C_HSE_aux.inpt +++ b/tests/xc/exx_tests/C_HSE_aux/standard/C_HSE_aux.inpt @@ -17,7 +17,6 @@ TOL_SCF: 1e-6 ELEC_TEMP_TYPE: fd ELEC_TEMP: 315.773 -ACE_FLAG: 1 EXX_DIVERGENCE: AUXILIARY EXX_RANGE_FOCK: 0.106 diff --git a/tests/xc/exx_tests/C_HSE_aux/standard/C_HSE_aux.refout b/tests/xc/exx_tests/C_HSE_aux/standard/C_HSE_aux.refout index 0f931bd5..5b332aa8 100644 --- a/tests/xc/exx_tests/C_HSE_aux/standard/C_HSE_aux.refout +++ b/tests/xc/exx_tests/C_HSE_aux/standard/C_HSE_aux.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version June 24, 2024) * +* SPARC (version August 11, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Aug 11 19:41:21 2024 * +* Start time: Sun Aug 11 16:34:40 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -25,6 +25,11 @@ EXX_RANGE_PBE: 0.106000 NSTATES: 8 CHEB_DEGREE: 54 CHEFSI_BOUND_FLAG: 0 +EXX_DIVERGENCE: AUXILIARY +EXX_METHOD: FFT +EXX_MEM: 20 +EXX_ACE_VALENCE_STATES: 3 +EXX_DOWNSAMPLING: 1 1 1 CALC_STRESS: 1 MAXIT_SCF: 100 MINIT_SCF: 2 @@ -34,6 +39,12 @@ POISSON_SOLVER: AAR TOL_POISSON: 1.00E-08 TOL_LANCZOS: 1.00E-02 TOL_PSEUDOCHARGE: 1.00E-09 +EXX_ACC: 1 +EXX_FRAC: 0.25 +TOL_FOCK: 2.00E-07 +TOL_SCF_INIT: 1.00E-03 +MAXIT_FOCK: 20 +MINIT_FOCK: 2 MIXING_VARIABLE: density MIXING_PRECOND: kerker TOL_PRECOND: 9.86E-06 @@ -53,17 +64,6 @@ PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 PRINT_ENERGY_DENSITY: 0 -EXX_FRAC: 0.25 -TOL_FOCK: 2.00E-07 -TOL_SCF_INIT: 1.00E-03 -MAXIT_FOCK: 20 -MINIT_FOCK: 2 -EXX_METHOD: FOURIER_SPACE -EXX_DIVERGENCE: AUXILIARY -EXX_MEM: 20 -ACE_FLAG: 1 -EXX_ACE_VALENCE_STATES: 3 -EXX_DOWNSAMPLING: 1 1 1 OUTPUT_FILE: xc_tests/exx_tests/C_HSE_aux/temp_run/C_HSE_aux *************************************************************************** Cell @@ -104,90 +104,95 @@ Estimated memory per processor : 2.77 MB Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.5841268269E+00 3.084E-01 0.782 -2 -5.5572318288E+00 2.220E-01 0.302 -3 -5.5309941997E+00 5.331E-02 0.280 -4 -5.5310561227E+00 2.968E-02 0.279 -5 -5.5313110248E+00 1.407E-02 0.276 -6 -5.5314336760E+00 4.759E-03 0.273 -7 -5.5314476267E+00 2.234E-03 0.275 -8 -5.5314515452E+00 3.156E-04 0.256 +1 -5.5841268269E+00 3.084E-01 0.710 +2 -5.5572318288E+00 2.220E-01 0.268 +3 -5.5309941997E+00 5.331E-02 0.249 +4 -5.5310561227E+00 2.968E-02 0.250 +5 -5.5313110248E+00 1.407E-02 0.267 +6 -5.5314336760E+00 4.759E-03 0.256 +7 -5.5314476267E+00 2.234E-03 0.246 +8 -5.5314515452E+00 3.156E-04 0.229 Total number of SCF: 8 -No.1 Exx outer loop. ACE timing: 0.089 (sec) -1 -5.4739352744E+00 2.593E-03 0.302 -2 -5.4746214173E+00 1.831E-02 0.268 -3 -5.4746607395E+00 1.823E-02 0.266 -4 -5.4746361969E+00 1.697E-02 0.271 -5 -5.4746719056E+00 1.906E-02 0.291 -6 -5.4746368339E+00 1.710E-02 0.278 -7 -5.4746568303E+00 1.830E-02 0.276 -8 -5.4745830149E+00 1.325E-02 0.289 -9 -5.4745008687E+00 1.664E-03 0.267 -10 -5.4745008823E+00 1.515E-03 0.271 -11 -5.4745001725E+00 2.834E-04 0.264 -12 -5.4745001450E+00 3.794E-05 0.256 -13 -5.4745001690E+00 5.760E-05 0.255 -14 -5.4745001430E+00 7.644E-06 0.245 -15 -5.4745001455E+00 1.581E-06 0.237 -16 -5.4745001582E+00 6.794E-07 0.236 -Total number of SCF: 16 -Exx outer loop error: 1.7210297109e-04 +No.1 Exx outer loop. ACE timing: 0.096 (sec) +1 -5.4739352744E+00 2.593E-03 0.269 +2 -5.4746214173E+00 1.831E-02 0.235 +3 -5.4746477908E+00 1.755E-02 0.236 +4 -5.4746384291E+00 1.727E-02 0.242 +5 -5.4746670040E+00 1.895E-02 0.254 +6 -5.4745111719E+00 5.927E-03 0.245 +7 -5.4745058766E+00 3.558E-03 0.244 +8 -5.4745084194E+00 4.407E-03 0.245 +9 -5.4745003185E+00 5.976E-04 0.240 +10 -5.4745001682E+00 1.842E-04 0.224 +11 -5.4745001441E+00 9.602E-05 0.225 +12 -5.4745001484E+00 3.181E-06 0.261 +13 -5.4745001604E+00 1.272E-06 0.216 +14 -5.4745001582E+00 1.668E-06 0.206 +15 -5.4745001506E+00 7.131E-07 0.205 +Total number of SCF: 15 +Exx outer loop error: 1.7209318795e-04 No.2 Exx outer loop. ACE timing: 0.013 (sec) -1 -5.4745609562E+00 2.641E-04 0.289 -2 -5.4745652141E+00 1.401E-03 0.270 -3 -5.4745646389E+00 5.145E-04 0.262 -4 -5.4745647667E+00 7.992E-04 0.268 -5 -5.4745645170E+00 1.273E-04 0.253 -6 -5.4745645226E+00 5.972E-05 0.253 -7 -5.4745645166E+00 1.274E-05 0.245 -8 -5.4745645265E+00 5.124E-06 0.238 -9 -5.4745644975E+00 8.210E-06 0.246 -10 -5.4745645254E+00 3.833E-06 0.232 -11 -5.4745645049E+00 4.550E-07 0.227 -Total number of SCF: 11 -Exx outer loop error: 1.1082210007e-05 +1 -5.4745609421E+00 2.643E-04 0.256 +2 -5.4745652148E+00 1.401E-03 0.238 +3 -5.4745648947E+00 8.795E-04 0.231 +4 -5.4745650074E+00 1.044E-03 0.227 +5 -5.4745649348E+00 9.290E-04 0.234 +6 -5.4745645878E+00 4.008E-04 0.233 +7 -5.4745645309E+00 1.456E-04 0.226 +8 -5.4745645245E+00 8.480E-05 0.224 +9 -5.4745645198E+00 6.648E-05 0.228 +10 -5.4745645255E+00 3.292E-06 0.211 +11 -5.4745645178E+00 1.154E-06 0.206 +12 -5.4745644980E+00 4.466E-07 0.204 +Total number of SCF: 12 +Exx outer loop error: 1.1084004678e-05 No.3 Exx outer loop. ACE timing: 0.006 (sec) -1 -5.4745650288E+00 9.187E-05 0.280 -2 -5.4745650540E+00 1.215E-04 0.264 -3 -5.4745650715E+00 1.451E-04 0.259 -4 -5.4745650396E+00 2.588E-05 0.249 -5 -5.4745650645E+00 2.950E-06 0.238 -6 -5.4745650447E+00 2.721E-06 0.237 -7 -5.4745650642E+00 7.928E-07 0.224 -Total number of SCF: 7 -Exx outer loop error: 9.3538548029e-07 +1 -5.4745650187E+00 9.193E-05 0.246 +2 -5.4745650529E+00 1.220E-04 0.233 +3 -5.4745650672E+00 1.155E-04 0.228 +4 -5.4745650426E+00 3.304E-05 0.218 +5 -5.4745650681E+00 1.476E-05 0.213 +6 -5.4745650673E+00 1.213E-05 0.215 +7 -5.4745650678E+00 3.107E-06 0.200 +8 -5.4745650550E+00 2.394E-06 0.214 +9 -5.4745650450E+00 1.963E-07 0.202 +Total number of SCF: 9 +Exx outer loop error: 9.4397874684e-07 No.4 Exx outer loop. ACE timing: 0.006 (sec) -1 -5.4745650702E+00 3.036E-05 0.275 -2 -5.4745650586E+00 1.977E-05 0.253 -3 -5.4745650690E+00 6.811E-06 0.229 -4 -5.4745650585E+00 3.927E-06 0.238 -5 -5.4745650538E+00 9.385E-07 0.233 -Total number of SCF: 5 -Exx outer loop error: 6.8771948247e-08 +1 -5.4745650577E+00 3.029E-05 0.244 +2 -5.4745650604E+00 1.985E-05 0.226 +3 -5.4745650709E+00 5.887E-06 0.210 +4 -5.4745650540E+00 3.587E-06 0.206 +5 -5.4745650536E+00 1.735E-06 0.200 +6 -5.4745650611E+00 1.422E-06 0.202 +7 -5.4745650615E+00 1.022E-06 0.198 +8 -5.4745650594E+00 9.206E-07 0.200 +Total number of SCF: 8 +Exx outer loop error: 6.7647107971e-08 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -5.4745651914E+00 (Ha/atom) -Total free energy : -1.0949130383E+01 (Ha) -Band structure energy : 1.1194090813E+00 (Ha) -Exchange correlation energy : -4.4344617536E+00 (Ha) +Free energy per atom : -5.4745651947E+00 (Ha/atom) +Total free energy : -1.0949130389E+01 (Ha) +Band structure energy : 1.1194090447E+00 (Ha) +Exchange correlation energy : -4.4344617032E+00 (Ha) Self and correction energy : -2.0700051892E+01 (Ha) --Entropy*kb*T : -7.1338393985E-12 (Ha) -Fermi level : 4.4997484896E-01 (Ha) -RMS force : 5.8548928657E-01 (Ha/Bohr) -Maximum force : 5.8548928657E-01 (Ha/Bohr) +-Entropy*kb*T : -7.1338494408E-12 (Ha) +Fermi level : 4.4997484059E-01 (Ha) +RMS force : 5.8548938615E-01 (Ha/Bohr) +Maximum force : 5.8548938615E-01 (Ha/Bohr) Time for force calculation : 0.153 (sec) -Pressure : 2.6734709026E+02 (GPa) -Maximum stress : 3.1989132986E+02 (GPa) -Time for stress calculation : 0.393 (sec) +Pressure : 2.6734704042E+02 (GPa) +Maximum stress : 3.1989135615E+02 (GPa) +Time for stress calculation : 0.400 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 14.305 sec +Total walltime : 13.934 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/xc/exx_tests/C_HSE_aux/standard/C_HSE_aux.refstatic b/tests/xc/exx_tests/C_HSE_aux/standard/C_HSE_aux.refstatic index 3be1d023..ad28a559 100644 --- a/tests/xc/exx_tests/C_HSE_aux/standard/C_HSE_aux.refstatic +++ b/tests/xc/exx_tests/C_HSE_aux/standard/C_HSE_aux.refstatic @@ -4,11 +4,11 @@ Fractional coordinates of C: 0.0000000000 0.0000000000 0.0000000000 0.3000000000 0.3000000000 0.3000000000 -Total free energy (Ha): -1.094913038273784E+01 +Total free energy (Ha): -1.094913038935455E+01 Atomic forces (Ha/Bohr): - -3.3803238838E-01 -3.3803243251E-01 -3.3803237074E-01 - 3.3803238838E-01 3.3803243251E-01 3.3803237074E-01 + -3.3803244460E-01 -3.3803248555E-01 -3.3803243394E-01 + 3.3803244460E-01 3.3803248555E-01 3.3803243394E-01 Stress (GPa): - -2.6734707484E+02 -3.1989129648E+02 -3.1989129519E+02 - -3.1989129648E+02 -2.6734713272E+02 -3.1989132986E+02 - -3.1989129519E+02 -3.1989132986E+02 -2.6734706321E+02 + -2.6734702109E+02 -3.1989131994E+02 -3.1989131457E+02 + -3.1989131994E+02 -2.6734707917E+02 -3.1989135615E+02 + -3.1989131457E+02 -3.1989135615E+02 -2.6734702100E+02 diff --git a/tests/xc/exx_tests/NaCl_PBE0/high_accuracy/NaCl_PBE0.inpt b/tests/xc/exx_tests/NaCl_PBE0/high_accuracy/NaCl_PBE0.inpt index ccc4d686..0a296e35 100644 --- a/tests/xc/exx_tests/NaCl_PBE0/high_accuracy/NaCl_PBE0.inpt +++ b/tests/xc/exx_tests/NaCl_PBE0/high_accuracy/NaCl_PBE0.inpt @@ -17,7 +17,6 @@ ELEC_TEMP_TYPE: fd KPOINT_GRID: 2 2 2 #KPOINT_SHIFT: 0 0 0 -ACE_FLAG: 1 CALC_STRESS: 1 CALC_PRES: 1 diff --git a/tests/xc/exx_tests/NaCl_PBE0/high_accuracy/NaCl_PBE0.refout b/tests/xc/exx_tests/NaCl_PBE0/high_accuracy/NaCl_PBE0.refout index b19c6e2a..6d866d5a 100644 --- a/tests/xc/exx_tests/NaCl_PBE0/high_accuracy/NaCl_PBE0.refout +++ b/tests/xc/exx_tests/NaCl_PBE0/high_accuracy/NaCl_PBE0.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version June 24, 2024) * +* SPARC (version July 25, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Mon Jun 24 20:14:49 2024 * +* Start time: Thu Jul 25 14:47:10 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -23,6 +23,11 @@ EXCHANGE_CORRELATION: PBE0 NSTATES: 14 CHEB_DEGREE: 54 CHEFSI_BOUND_FLAG: 0 +EXX_DIVERGENCE: SPHERICAL +EXX_METHOD: FFT +EXX_MEM: 20 +EXX_ACE_VALENCE_STATES: 100 +EXX_DOWNSAMPLING: 1 1 1 CALC_STRESS: 1 MAXIT_SCF: 100 MINIT_SCF: 2 @@ -32,6 +37,12 @@ POISSON_SOLVER: AAR TOL_POISSON: 1.00E-08 TOL_LANCZOS: 1.00E-02 TOL_PSEUDOCHARGE: 1.00E-09 +EXX_ACC: 1 +EXX_FRAC: 0.25 +TOL_FOCK: 2.00E-07 +TOL_SCF_INIT: 1.00E-03 +MAXIT_FOCK: 20 +MINIT_FOCK: 2 MIXING_VARIABLE: density MIXING_PRECOND: kerker TOL_PRECOND: 9.80E-06 @@ -51,17 +62,6 @@ PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 PRINT_ENERGY_DENSITY: 0 -EXX_FRAC: 0.25 -TOL_FOCK: 2.00E-07 -TOL_SCF_INIT: 1.00E-03 -MAXIT_FOCK: 20 -MINIT_FOCK: 2 -EXX_METHOD: FOURIER_SPACE -EXX_DIVERGENCE: SPHERICAL -EXX_MEM: 20 -ACE_FLAG: 1 -EXX_ACE_VALENCE_STATES: 100 -EXX_DOWNSAMPLING: 1 1 1 OUTPUT_FILE: NaCl_PBE0/temp_run/NaCl_PBE0 *************************************************************************** Cell @@ -103,81 +103,79 @@ Pseudocharge radii of atom type 2 : 7.72 7.72 7.72 (x, y, z dir) Number of atoms of type 2 : 1 Estimated total memory usage : 1.62 GB Estimated memory per processor : 17.31 MB -WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.8521459297E+01 6.703E-02 3.661 -2 -2.8520759824E+01 4.562E-02 0.950 -3 -2.8512767497E+01 1.316E-02 0.938 -4 -2.8512715063E+01 7.220E-03 0.916 -5 -2.8512706859E+01 9.091E-04 0.914 +1 -2.8521459297E+01 6.703E-02 3.446 +2 -2.8520759824E+01 4.562E-02 0.883 +3 -2.8512767497E+01 1.316E-02 0.873 +4 -2.8512715063E+01 7.220E-03 0.874 +5 -2.8512706859E+01 9.091E-04 0.903 Total number of SCF: 5 -No.1 Exx outer loop. ACE timing: 0.605 (sec) -1 -2.8535925296E+01 1.523E-03 1.130 -2 -2.8536025347E+01 9.569E-04 0.973 -3 -2.8536026027E+01 6.424E-04 0.971 -4 -2.8536025642E+01 2.445E-04 0.964 -5 -2.8536025613E+01 1.431E-04 1.004 -6 -2.8536025675E+01 3.792E-05 0.958 -7 -2.8536025622E+01 1.377E-05 0.958 -8 -2.8536025588E+01 1.115E-06 0.961 -9 -2.8536025569E+01 5.850E-07 0.949 -Total number of SCF: 9 -Exx outer loop error: 5.5743762138e-04 +No.1 Exx outer loop. ACE timing: 0.389 (sec) +1 -2.8535925296E+01 1.523E-03 1.062 +2 -2.8536025347E+01 9.569E-04 0.931 +3 -2.8536025600E+01 6.954E-04 0.936 +4 -2.8536025577E+01 8.169E-05 0.900 +5 -2.8536025545E+01 5.092E-05 0.903 +6 -2.8536025546E+01 8.155E-06 0.896 +7 -2.8536025572E+01 1.659E-06 0.889 +8 -2.8536025588E+01 5.159E-07 0.885 +Total number of SCF: 8 +Exx outer loop error: 5.5741603138e-04 -No.2 Exx outer loop. ACE timing: 0.582 (sec) -1 -2.8536044513E+01 1.569E-04 1.118 -2 -2.8536044899E+01 1.412E-04 0.963 -3 -2.8536044835E+01 4.553E-05 0.959 -4 -2.8536044854E+01 5.968E-06 0.980 -5 -2.8536044810E+01 3.451E-06 1.025 -6 -2.8536044819E+01 8.458E-07 0.981 +No.2 Exx outer loop. ACE timing: 0.375 (sec) +1 -2.8536044569E+01 1.568E-04 1.048 +2 -2.8536044874E+01 1.413E-04 0.902 +3 -2.8536044828E+01 4.126E-05 0.948 +4 -2.8536044828E+01 3.931E-06 0.892 +5 -2.8536044816E+01 2.420E-06 0.967 +6 -2.8536044856E+01 6.337E-07 0.895 Total number of SCF: 6 -Exx outer loop error: 5.6577307430e-05 +Exx outer loop error: 5.6565075948e-05 -No.3 Exx outer loop. ACE timing: 0.581 (sec) -1 -2.8536045016E+01 2.092E-05 1.111 -2 -2.8536044978E+01 2.089E-05 0.960 -3 -2.8536044991E+01 4.092E-06 0.952 -4 -2.8536045023E+01 2.575E-06 0.949 -5 -2.8536044963E+01 4.839E-07 0.937 -Total number of SCF: 5 -Exx outer loop error: 6.2460913197e-06 +No.3 Exx outer loop. ACE timing: 0.376 (sec) +1 -2.8536045004E+01 2.081E-05 1.037 +2 -2.8536044977E+01 2.096E-05 0.896 +3 -2.8536044985E+01 3.717E-06 0.895 +4 -2.8536044999E+01 8.268E-07 0.891 +Total number of SCF: 4 +Exx outer loop error: 6.2638827329e-06 -No.4 Exx outer loop. ACE timing: 0.581 (sec) -1 -2.8536045025E+01 3.383E-06 1.212 -2 -2.8536044924E+01 3.424E-06 0.951 -3 -2.8536044977E+01 6.761E-07 0.940 +No.4 Exx outer loop. ACE timing: 0.377 (sec) +1 -2.8536045006E+01 3.407E-06 1.035 +2 -2.8536044949E+01 3.434E-06 0.902 +3 -2.8536044983E+01 4.294E-07 0.891 Total number of SCF: 3 -Exx outer loop error: 7.4715607989e-07 +Exx outer loop error: 7.7035167378e-07 -No.5 Exx outer loop. ACE timing: 0.585 (sec) -1 -2.8536045047E+01 5.230E-07 1.118 -Total number of SCF: 1 -Exx outer loop error: 9.4484271962e-08 +No.5 Exx outer loop. ACE timing: 0.381 (sec) +1 -2.8536045053E+01 5.384E-07 1.025 +2 -2.8536044956E+01 5.565E-07 0.893 +Total number of SCF: 2 +Exx outer loop error: 1.3425794587e-07 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.8536044858E+01 (Ha/atom) -Total free energy : -5.7072089715E+01 (Ha) -Band structure energy : -2.6813270673E+00 (Ha) -Exchange correlation energy : -9.9788406147E+00 (Ha) +Free energy per atom : -2.8536044688E+01 (Ha/atom) +Total free energy : -5.7072089376E+01 (Ha) +Band structure energy : -2.6813264688E+00 (Ha) +Exchange correlation energy : -9.9788405994E+00 (Ha) Self and correction energy : -1.0163075610E+02 (Ha) --Entropy*kb*T : -1.3016508431E-10 (Ha) -Fermi level : 9.3060143105E-01 (Ha) -RMS force : 3.8967210528E-01 (Ha/Bohr) -Maximum force : 3.8967210528E-01 (Ha/Bohr) -Time for force calculation : 0.034 (sec) -Pressure : 6.3327202639E+02 (GPa) -Maximum stress : 7.8378800912E+02 (GPa) -Time for stress calculation : 1.054 (sec) +-Entropy*kb*T : -1.3016507013E-10 (Ha) +Fermi level : 9.3060140695E-01 (Ha) +RMS force : 3.8967186931E-01 (Ha/Bohr) +Maximum force : 3.8967186931E-01 (Ha/Bohr) +Time for force calculation : 0.033 (sec) +Pressure : 6.3327336603E+02 (GPa) +Maximum stress : 7.8378873011E+02 (GPa) +Time for stress calculation : 0.944 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 37.035 sec +Total walltime : 32.821 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/xc/exx_tests/NaCl_PBE0/high_accuracy/NaCl_PBE0.refstatic b/tests/xc/exx_tests/NaCl_PBE0/high_accuracy/NaCl_PBE0.refstatic index 764bfcef..e7d833a9 100644 --- a/tests/xc/exx_tests/NaCl_PBE0/high_accuracy/NaCl_PBE0.refstatic +++ b/tests/xc/exx_tests/NaCl_PBE0/high_accuracy/NaCl_PBE0.refstatic @@ -5,11 +5,11 @@ Fractional coordinates of Na: 0.0000000000 0.0000000000 0.0000000000 Fractional coordinates of Cl: 0.4000000000 0.4500000000 0.5500000000 -Total free energy (Ha): -5.707208971506582E+01 +Total free energy (Ha): -5.707208937577903E+01 Atomic forces (Ha/Bohr): - 2.7316816926E-02 -6.5592127725E-02 -3.8313941840E-01 - -2.7316816926E-02 6.5592127725E-02 3.8313941840E-01 + 2.7316739728E-02 -6.5591990004E-02 -3.8313920748E-01 + -2.7316739728E-02 6.5591990004E-02 3.8313920748E-01 Stress (GPa): - -5.4653592499E+02 5.2869621750E+01 4.5974067591E+01 - 5.2869621750E+01 -5.6949214505E+02 9.6011839301E+01 - 4.5974067591E+01 9.6011839301E+01 -7.8378800912E+02 + -5.4653762088E+02 5.2870075768E+01 4.5974667332E+01 + 5.2870075768E+01 -5.6949374710E+02 9.6012446857E+01 + 4.5974667332E+01 9.6012446857E+01 -7.8378873011E+02 diff --git a/tests/xc/exx_tests/NaCl_PBE0/standard/NaCl_PBE0.inpt b/tests/xc/exx_tests/NaCl_PBE0/standard/NaCl_PBE0.inpt index a2230e6f..01c93457 100644 --- a/tests/xc/exx_tests/NaCl_PBE0/standard/NaCl_PBE0.inpt +++ b/tests/xc/exx_tests/NaCl_PBE0/standard/NaCl_PBE0.inpt @@ -17,7 +17,6 @@ ELEC_TEMP_TYPE: fd KPOINT_GRID: 2 2 2 #KPOINT_SHIFT: 0 0 0 -ACE_FLAG: 1 CALC_STRESS: 1 CALC_PRES: 1 diff --git a/tests/xc/exx_tests/NaCl_PBE0/standard/NaCl_PBE0.refout b/tests/xc/exx_tests/NaCl_PBE0/standard/NaCl_PBE0.refout index a6cfa85e..400580ff 100644 --- a/tests/xc/exx_tests/NaCl_PBE0/standard/NaCl_PBE0.refout +++ b/tests/xc/exx_tests/NaCl_PBE0/standard/NaCl_PBE0.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version June 24, 2024) * +* SPARC (version August 11, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Aug 11 19:42:11 2024 * +* Start time: Sun Aug 11 16:22:32 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -23,6 +23,11 @@ EXCHANGE_CORRELATION: PBE0 NSTATES: 14 CHEB_DEGREE: 31 CHEFSI_BOUND_FLAG: 0 +EXX_DIVERGENCE: SPHERICAL +EXX_METHOD: FFT +EXX_MEM: 20 +EXX_ACE_VALENCE_STATES: 100 +EXX_DOWNSAMPLING: 1 1 1 CALC_STRESS: 1 MAXIT_SCF: 100 MINIT_SCF: 2 @@ -32,6 +37,12 @@ POISSON_SOLVER: AAR TOL_POISSON: 1.00E-08 TOL_LANCZOS: 1.00E-02 TOL_PSEUDOCHARGE: 1.00E-09 +EXX_ACC: 1 +EXX_FRAC: 0.25 +TOL_FOCK: 2.00E-07 +TOL_SCF_INIT: 1.00E-03 +MAXIT_FOCK: 20 +MINIT_FOCK: 2 MIXING_VARIABLE: density MIXING_PRECOND: kerker TOL_PRECOND: 8.48E-05 @@ -51,17 +62,6 @@ PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 PRINT_ENERGY_DENSITY: 0 -EXX_FRAC: 0.25 -TOL_FOCK: 2.00E-07 -TOL_SCF_INIT: 1.00E-03 -MAXIT_FOCK: 20 -MINIT_FOCK: 2 -EXX_METHOD: FOURIER_SPACE -EXX_DIVERGENCE: SPHERICAL -EXX_MEM: 20 -ACE_FLAG: 1 -EXX_ACE_VALENCE_STATES: 100 -EXX_DOWNSAMPLING: 1 1 1 OUTPUT_FILE: xc_tests/exx_tests/NaCl_PBE0/temp_run/NaCl_PBE0 *************************************************************************** Cell @@ -107,76 +107,76 @@ Estimated memory per processor : 1.36 MB Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.8524013781E+01 8.478E-02 0.440 +1 -2.8524013781E+01 8.478E-02 0.423 2 -2.8518462957E+01 5.933E-02 0.117 3 -2.8512426539E+01 1.125E-02 0.112 4 -2.8512349499E+01 3.410E-03 0.110 -5 -2.8512351791E+01 8.421E-04 0.109 +5 -2.8512351791E+01 8.421E-04 0.108 Total number of SCF: 5 -No.1 Exx outer loop. ACE timing: 0.155 (sec) +No.1 Exx outer loop. ACE timing: 0.169 (sec) 1 -2.8535673070E+01 1.428E-03 0.123 -2 -2.8535697327E+01 9.678E-04 0.113 -3 -2.8535697219E+01 5.009E-04 0.111 -4 -2.8535696621E+01 1.966E-04 0.111 -5 -2.8535696589E+01 1.142E-04 0.111 -6 -2.8535696586E+01 4.166E-05 0.111 -7 -2.8535696612E+01 5.024E-06 0.113 -8 -2.8535696565E+01 1.544E-06 0.111 -9 -2.8535696566E+01 3.115E-07 0.107 -Total number of SCF: 9 -Exx outer loop error: 5.4980683715e-04 +2 -2.8535697327E+01 9.678E-04 0.112 +3 -2.8535696764E+01 5.650E-04 0.111 +4 -2.8535696605E+01 1.092E-04 0.111 +5 -2.8535696589E+01 9.803E-06 0.108 +6 -2.8535696626E+01 6.375E-06 0.108 +7 -2.8535696678E+01 4.823E-07 0.107 +Total number of SCF: 7 +Exx outer loop error: 5.4979716101e-04 -No.2 Exx outer loop. ACE timing: 0.075 (sec) -1 -2.8535715411E+01 1.630E-04 0.121 -2 -2.8535715587E+01 1.348E-04 0.110 -3 -2.8535715557E+01 3.656E-05 0.111 -4 -2.8535715565E+01 4.024E-06 0.108 -5 -2.8535715597E+01 2.751E-06 0.109 -6 -2.8535715630E+01 4.787E-07 0.106 -Total number of SCF: 6 -Exx outer loop error: 5.5145514151e-05 +No.2 Exx outer loop. ACE timing: 0.072 (sec) +1 -2.8535715505E+01 1.630E-04 0.120 +2 -2.8535715588E+01 1.348E-04 0.111 +3 -2.8535715565E+01 4.150E-05 0.111 +4 -2.8535715545E+01 6.091E-06 0.108 +5 -2.8535715617E+01 4.004E-06 0.108 +6 -2.8535715567E+01 1.003E-06 0.107 +7 -2.8535715534E+01 5.022E-07 0.106 +Total number of SCF: 7 +Exx outer loop error: 5.5152243683e-05 -No.3 Exx outer loop. ACE timing: 0.075 (sec) -1 -2.8535715650E+01 2.260E-05 0.122 -2 -2.8535715690E+01 1.971E-05 0.111 -3 -2.8535715719E+01 4.650E-06 0.108 -4 -2.8535715729E+01 2.549E-06 0.107 -5 -2.8535715729E+01 3.420E-07 0.105 +No.3 Exx outer loop. ACE timing: 0.072 (sec) +1 -2.8535715710E+01 2.255E-05 0.117 +2 -2.8535715692E+01 1.968E-05 0.109 +3 -2.8535715718E+01 3.532E-06 0.107 +4 -2.8535715743E+01 2.095E-06 0.108 +5 -2.8535715748E+01 4.015E-07 0.105 Total number of SCF: 5 -Exx outer loop error: 6.0498432355e-06 +Exx outer loop error: 6.0696860820e-06 -No.4 Exx outer loop. ACE timing: 0.075 (sec) -1 -2.8535715871E+01 3.706E-06 0.116 -2 -2.8535715680E+01 3.235E-06 0.108 -3 -2.8535715710E+01 8.590E-07 0.106 +No.4 Exx outer loop. ACE timing: 0.073 (sec) +1 -2.8535715847E+01 3.814E-06 0.117 +2 -2.8535715680E+01 3.317E-06 0.107 +3 -2.8535715711E+01 3.711E-07 0.105 Total number of SCF: 3 -Exx outer loop error: 6.9548194159e-07 +Exx outer loop error: 7.0884697578e-07 -No.5 Exx outer loop. ACE timing: 0.076 (sec) -1 -2.8535715750E+01 5.293E-07 0.117 -Total number of SCF: 1 -Exx outer loop error: 1.0542817130e-07 +No.5 Exx outer loop. ACE timing: 0.072 (sec) +1 -2.8535715838E+01 6.033E-07 0.116 +2 -2.8535715698E+01 5.283E-07 0.106 +Total number of SCF: 2 +Exx outer loop error: 1.1769835973e-07 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.8535715539E+01 (Ha/atom) -Total free energy : -5.7071431078E+01 (Ha) -Band structure energy : -2.6819922702E+00 (Ha) -Exchange correlation energy : -9.9789792798E+00 (Ha) +Free energy per atom : -2.8535715463E+01 (Ha/atom) +Total free energy : -5.7071430925E+01 (Ha) +Band structure energy : -2.6819937806E+00 (Ha) +Exchange correlation energy : -9.9789789188E+00 (Ha) Self and correction energy : -1.0166013913E+02 (Ha) --Entropy*kb*T : -1.1557981517E-12 (Ha) -Fermi level : 9.2570338190E-01 (Ha) -RMS force : 3.8969118548E-01 (Ha/Bohr) -Maximum force : 3.8969118548E-01 (Ha/Bohr) +-Entropy*kb*T : -1.1558002402E-12 (Ha) +Fermi level : 9.2570333000E-01 (Ha) +RMS force : 3.8969169924E-01 (Ha/Bohr) +Maximum force : 3.8969169924E-01 (Ha/Bohr) Time for force calculation : 0.026 (sec) -Pressure : 6.5900629639E+02 (GPa) -Maximum stress : 8.1000303960E+02 (GPa) -Time for stress calculation : 0.329 (sec) +Pressure : 6.5900778043E+02 (GPa) +Maximum stress : 8.1000391104E+02 (GPa) +Time for stress calculation : 0.330 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 4.622 sec +Total walltime : 4.609 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/xc/exx_tests/NaCl_PBE0/standard/NaCl_PBE0.refstatic b/tests/xc/exx_tests/NaCl_PBE0/standard/NaCl_PBE0.refstatic index 99dc61e6..95fdfe0c 100644 --- a/tests/xc/exx_tests/NaCl_PBE0/standard/NaCl_PBE0.refstatic +++ b/tests/xc/exx_tests/NaCl_PBE0/standard/NaCl_PBE0.refstatic @@ -5,11 +5,11 @@ Fractional coordinates of Na: 0.0000000000 0.0000000000 0.0000000000 Fractional coordinates of Cl: 0.4000000000 0.4500000000 0.5500000000 -Total free energy (Ha): -5.707143107757547E+01 +Total free energy (Ha): -5.707143092507188E+01 Atomic forces (Ha/Bohr): - 2.7277295072E-02 -6.5688267338E-02 -3.8314516928E-01 - -2.7277295072E-02 6.5688267338E-02 3.8314516928E-01 + 2.7277322335E-02 -6.5688413348E-02 -3.8314566485E-01 + -2.7277322335E-02 6.5688413348E-02 3.8314566485E-01 Stress (GPa): - -5.7201301734E+02 2.5748531653E+01 1.8963478648E+01 - 2.5748531653E+01 -5.9500283223E+02 6.8680420022E+01 - 1.8963478648E+01 6.8680420022E+01 -8.1000303960E+02 + -5.7201487150E+02 2.5748974887E+01 1.8964098248E+01 + 2.5748974887E+01 -5.9500455874E+02 6.8681059849E+01 + 1.8964098248E+01 6.8681059849E+01 -8.1000391104E+02 diff --git a/tests/xc/exx_tests/O2_spin_HSE/high_accuracy/O2_spin_HSE.inpt b/tests/xc/exx_tests/O2_spin_HSE/high_accuracy/O2_spin_HSE.inpt index 4779707d..c6653e4e 100644 --- a/tests/xc/exx_tests/O2_spin_HSE/high_accuracy/O2_spin_HSE.inpt +++ b/tests/xc/exx_tests/O2_spin_HSE/high_accuracy/O2_spin_HSE.inpt @@ -11,7 +11,6 @@ MAXIT_SCF: 50 MESH_SPACING: 0.15 SPIN_TYP: 1 -ACE_FLAG: 1 EXX_RANGE_FOCK: 0.106000 EXX_RANGE_PBE: 0.106000 diff --git a/tests/xc/exx_tests/O2_spin_HSE/high_accuracy/O2_spin_HSE.refout b/tests/xc/exx_tests/O2_spin_HSE/high_accuracy/O2_spin_HSE.refout index 1d9e4c18..484fb079 100644 --- a/tests/xc/exx_tests/O2_spin_HSE/high_accuracy/O2_spin_HSE.refout +++ b/tests/xc/exx_tests/O2_spin_HSE/high_accuracy/O2_spin_HSE.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version June 24, 2024) * +* SPARC (version July 25, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Mon Jun 24 19:57:33 2024 * +* Start time: Thu Jul 25 14:46:46 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -23,6 +23,11 @@ EXX_RANGE_PBE: 0.106000 NSTATES: 12 CHEB_DEGREE: 42 CHEFSI_BOUND_FLAG: 0 +EXX_DIVERGENCE: AUXILIARY +EXX_METHOD: FFT +EXX_MEM: 20 +EXX_ACE_VALENCE_STATES: 3 +EXX_DOWNSAMPLING: 1 1 1 CALC_STRESS: 0 CALC_PRES: 0 MAXIT_SCF: 50 @@ -33,6 +38,12 @@ POISSON_SOLVER: AAR TOL_POISSON: 1.00E-08 TOL_LANCZOS: 1.00E-02 TOL_PSEUDOCHARGE: 1.00E-09 +EXX_ACC: 1 +EXX_FRAC: 0.25 +TOL_FOCK: 2.00E-07 +TOL_SCF_INIT: 1.00E-03 +MAXIT_FOCK: 20 +MINIT_FOCK: 2 MIXING_VARIABLE: density MIXING_PRECOND: kerker MIXING_PRECOND_MAG: none @@ -54,17 +65,6 @@ PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 PRINT_ENERGY_DENSITY: 0 -EXX_FRAC: 0.25 -TOL_FOCK: 2.00E-07 -TOL_SCF_INIT: 1.00E-03 -MAXIT_FOCK: 20 -MINIT_FOCK: 2 -EXX_METHOD: FOURIER_SPACE -EXX_DIVERGENCE: AUXILIARY -EXX_MEM: 20 -ACE_FLAG: 1 -EXX_ACE_VALENCE_STATES: 3 -EXX_DOWNSAMPLING: 1 1 1 OUTPUT_FILE: O2_spin_HSE/temp_run/O2_spin_HSE *************************************************************************** Cell @@ -101,136 +101,120 @@ Pseudocharge radii of atom type 1 : 6.72 6.72 6.72 (x, y, z dir) Number of atoms of type 1 : 2 Estimated total memory usage : 18.11 GB Estimated memory per processor : 193.23 MB -WARNING: Atoms are too close to boundary for b calculation. ======================================================================================== Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.6405764316E+01 2.0000E+00 1.125E-01 3.342 -2 -1.6454071431E+01 2.0000E+00 8.756E-02 1.381 -3 -1.6457938300E+01 2.0000E+00 3.941E-02 1.284 -4 -1.6458888201E+01 2.0000E+00 1.265E-02 1.308 -5 -1.6458932800E+01 2.0000E+00 5.909E-03 1.342 -6 -1.6458948340E+01 2.0000E+00 1.729E-03 1.276 -7 -1.6458951825E+01 2.0000E+00 1.060E-03 1.331 -8 -1.6458959768E+01 2.0000E+00 4.229E-04 1.318 +1 -1.6405764316E+01 2.0000E+00 1.125E-01 3.363 +2 -1.6454071431E+01 2.0000E+00 8.756E-02 1.317 +3 -1.6457938300E+01 2.0000E+00 3.941E-02 1.247 +4 -1.6458888201E+01 2.0000E+00 1.265E-02 1.333 +5 -1.6458932800E+01 2.0000E+00 5.909E-03 1.282 +6 -1.6458948340E+01 2.0000E+00 1.729E-03 1.262 +7 -1.6458951825E+01 2.0000E+00 1.060E-03 1.288 +8 -1.6458959768E+01 2.0000E+00 4.229E-04 1.276 Total number of SCF: 8 -No.1 Exx outer loop. ACE timing: 1.773 (sec) -1 -1.6297967905E+01 2.0000E+00 4.695E-03 2.094 -2 -1.6298404687E+01 2.0000E+00 1.027E-02 1.966 -3 -1.6298421418E+01 2.0000E+00 1.175E-02 2.089 -4 -1.6298318142E+01 2.0000E+00 3.272E-03 2.010 -5 -1.6298307588E+01 2.0000E+00 1.176E-03 1.975 -6 -1.6298312677E+01 2.0000E+00 6.047E-04 2.022 -7 -1.6298323974E+01 2.0000E+00 4.927E-04 1.950 -8 -1.6298333907E+01 2.0000E+00 5.004E-04 2.003 -9 -1.6298345498E+01 2.0000E+00 1.409E-04 1.945 -10 -1.6298348173E+01 2.0000E+00 1.166E-04 1.978 -11 -1.6298357698E+01 2.0000E+00 7.989E-05 1.963 -12 -1.6298366100E+01 2.0000E+00 6.549E-05 1.724 -13 -1.6298366173E+01 2.0000E+00 5.893E-05 1.856 -14 -1.6298367579E+01 2.0000E+00 4.447E-05 1.868 -15 -1.6298369894E+01 2.0000E+00 2.064E-05 1.821 -16 -1.6298370510E+01 2.0000E+00 1.379E-05 1.814 -17 -1.6298370735E+01 2.0000E+00 1.864E-05 1.734 -18 -1.6298370745E+01 2.0000E+00 2.009E-05 1.737 -19 -1.6298370736E+01 2.0000E+00 1.534E-05 1.792 -20 -1.6298370727E+01 2.0000E+00 4.613E-06 1.748 -21 -1.6298370778E+01 2.0000E+00 2.874E-06 1.740 -22 -1.6298370799E+01 2.0000E+00 2.222E-06 1.776 -23 -1.6298370816E+01 2.0000E+00 2.203E-06 1.712 -24 -1.6298370823E+01 2.0000E+00 7.886E-07 1.683 -Total number of SCF: 24 -Exx outer loop error: 4.1918409235e-04 +No.1 Exx outer loop. ACE timing: 1.406 (sec) +1 -1.6297967905E+01 2.0000E+00 4.695E-03 2.072 +2 -1.6298404687E+01 2.0000E+00 1.027E-02 1.845 +3 -1.6298437334E+01 2.0000E+00 1.228E-02 1.933 +4 -1.6298359284E+01 2.0000E+00 4.502E-03 1.914 +5 -1.6298356217E+01 2.0000E+00 2.845E-03 1.935 +6 -1.6298356713E+01 2.0000E+00 4.756E-04 1.966 +7 -1.6298361655E+01 2.0000E+00 2.361E-04 1.883 +8 -1.6298363440E+01 2.0000E+00 1.797E-04 1.924 +9 -1.6298366603E+01 2.0000E+00 5.701E-05 1.875 +10 -1.6298368147E+01 2.0000E+00 4.641E-05 1.874 +11 -1.6298369567E+01 2.0000E+00 1.897E-05 1.806 +12 -1.6298369989E+01 2.0000E+00 1.053E-05 1.803 +13 -1.6298370567E+01 2.0000E+00 4.852E-06 1.708 +14 -1.6298370653E+01 2.0000E+00 3.024E-06 1.747 +15 -1.6298370764E+01 2.0000E+00 1.829E-06 1.703 +16 -1.6298370814E+01 2.0000E+00 8.146E-07 1.637 +Total number of SCF: 16 +Exx outer loop error: 4.1907545153e-04 -No.2 Exx outer loop. ACE timing: 1.651 (sec) -1 -1.6298451806E+01 2.0000E+00 3.176E-04 1.894 -2 -1.6298456575E+01 2.0000E+00 1.001E-03 1.894 -3 -1.6298455506E+01 2.0000E+00 1.083E-03 1.903 -4 -1.6298455154E+01 2.0000E+00 7.752E-04 1.876 -5 -1.6298452795E+01 2.0000E+00 5.682E-04 1.846 -6 -1.6298451272E+01 2.0000E+00 4.380E-04 1.848 -7 -1.6298451292E+01 2.0000E+00 2.772E-04 1.834 -8 -1.6298452540E+01 2.0000E+00 2.712E-04 1.849 -9 -1.6298452404E+01 2.0000E+00 1.050E-04 1.866 -10 -1.6298454321E+01 2.0000E+00 2.074E-05 1.947 -11 -1.6298455953E+01 2.0000E+00 1.443E-05 1.816 -12 -1.6298456216E+01 2.0000E+00 7.826E-06 1.804 -13 -1.6298456401E+01 2.0000E+00 5.554E-06 1.798 -14 -1.6298456608E+01 2.0000E+00 3.388E-06 1.894 -15 -1.6298456641E+01 2.0000E+00 2.674E-06 1.748 -16 -1.6298456701E+01 2.0000E+00 1.523E-06 1.745 -17 -1.6298456729E+01 2.0000E+00 1.144E-06 1.727 -18 -1.6298456738E+01 2.0000E+00 1.250E-06 1.662 -19 -1.6298456740E+01 2.0000E+00 2.597E-06 1.678 -20 -1.6298456746E+01 2.0000E+00 9.170E-07 1.657 -Total number of SCF: 20 -Exx outer loop error: 7.0187592807e-05 +No.2 Exx outer loop. ACE timing: 1.350 (sec) +1 -1.6298451797E+01 2.0000E+00 3.178E-04 1.867 +2 -1.6298456574E+01 2.0000E+00 1.001E-03 1.899 +3 -1.6298455747E+01 2.0000E+00 9.717E-04 1.810 +4 -1.6298456291E+01 2.0000E+00 9.758E-04 1.840 +5 -1.6298455494E+01 2.0000E+00 1.003E-03 1.859 +6 -1.6298455245E+01 2.0000E+00 1.059E-03 1.866 +7 -1.6298455142E+01 2.0000E+00 7.871E-04 1.832 +8 -1.6298455568E+01 2.0000E+00 9.237E-04 1.885 +9 -1.6298455706E+01 2.0000E+00 6.568E-04 1.876 +10 -1.6298452689E+01 2.0000E+00 2.086E-04 1.825 +11 -1.6298450869E+01 2.0000E+00 5.161E-05 1.875 +12 -1.6298455282E+01 2.0000E+00 3.353E-05 1.766 +13 -1.6298455627E+01 2.0000E+00 1.620E-05 1.729 +14 -1.6298455949E+01 2.0000E+00 7.930E-06 1.762 +15 -1.6298456354E+01 2.0000E+00 4.166E-06 1.739 +16 -1.6298456466E+01 2.0000E+00 2.814E-06 1.711 +17 -1.6298456592E+01 2.0000E+00 1.953E-06 1.705 +18 -1.6298456692E+01 2.0000E+00 1.067E-06 1.695 +19 -1.6298456728E+01 2.0000E+00 9.171E-07 1.633 +Total number of SCF: 19 +Exx outer loop error: 7.0307299292e-05 -No.3 Exx outer loop. ACE timing: 1.650 (sec) -1 -1.6298457938E+01 2.0000E+00 4.298E-05 1.829 -2 -1.6298458040E+01 2.0000E+00 1.615E-04 1.734 -3 -1.6298457999E+01 2.0000E+00 1.757E-04 1.790 -4 -1.6298458014E+01 2.0000E+00 1.635E-04 1.771 -5 -1.6298458027E+01 2.0000E+00 1.654E-04 1.811 -6 -1.6298458044E+01 2.0000E+00 1.640E-04 1.688 -7 -1.6298458044E+01 2.0000E+00 1.675E-04 1.838 -8 -1.6298458036E+01 2.0000E+00 1.596E-04 1.755 -9 -1.6298458015E+01 2.0000E+00 1.060E-04 1.809 -10 -1.6298457956E+01 2.0000E+00 6.385E-06 1.766 -11 -1.6298457963E+01 2.0000E+00 2.749E-06 1.781 -12 -1.6298458020E+01 2.0000E+00 1.657E-06 1.694 -13 -1.6298458028E+01 2.0000E+00 1.071E-06 1.684 -14 -1.6298458037E+01 2.0000E+00 8.683E-07 1.729 -Total number of SCF: 14 -Exx outer loop error: 1.3258184954e-05 - -No.4 Exx outer loop. ACE timing: 1.648 (sec) -1 -1.6298458074E+01 2.0000E+00 8.018E-06 1.817 -2 -1.6298458082E+01 2.0000E+00 3.000E-05 1.683 -3 -1.6298458077E+01 2.0000E+00 2.358E-05 1.722 -4 -1.6298458076E+01 2.0000E+00 2.590E-05 1.761 -5 -1.6298458075E+01 2.0000E+00 2.198E-05 1.686 -6 -1.6298458081E+01 2.0000E+00 2.191E-05 1.642 -7 -1.6298458088E+01 2.0000E+00 2.126E-05 1.690 -8 -1.6298458091E+01 2.0000E+00 1.664E-05 1.926 -9 -1.6298458092E+01 2.0000E+00 1.700E-05 2.044 -10 -1.6298458080E+01 2.0000E+00 4.300E-06 1.744 -11 -1.6298458082E+01 2.0000E+00 1.485E-06 1.678 -12 -1.6298458084E+01 2.0000E+00 8.712E-07 1.765 +No.3 Exx outer loop. ACE timing: 1.383 (sec) +1 -1.6298457925E+01 2.0000E+00 4.291E-05 1.796 +2 -1.6298458035E+01 2.0000E+00 1.614E-04 2.064 +3 -1.6298457935E+01 2.0000E+00 1.746E-04 1.738 +4 -1.6298458018E+01 2.0000E+00 1.793E-04 1.764 +5 -1.6298457915E+01 2.0000E+00 1.659E-04 1.784 +6 -1.6298457938E+01 2.0000E+00 1.107E-04 1.715 +7 -1.6298457931E+01 2.0000E+00 6.632E-05 1.725 +8 -1.6298457875E+01 2.0000E+00 2.708E-05 1.699 +9 -1.6298457895E+01 2.0000E+00 9.559E-06 1.710 +10 -1.6298457955E+01 2.0000E+00 1.809E-06 1.694 +11 -1.6298458017E+01 2.0000E+00 1.215E-06 1.637 +12 -1.6298458036E+01 2.0000E+00 6.008E-07 1.672 Total number of SCF: 12 -Exx outer loop error: 2.4911215861e-06 +Exx outer loop error: 1.3208725351e-05 + +No.4 Exx outer loop. ACE timing: 1.382 (sec) +1 -1.6298458093E+01 2.0000E+00 8.064E-06 1.757 +2 -1.6298458086E+01 2.0000E+00 3.001E-05 1.671 +3 -1.6298458076E+01 2.0000E+00 1.813E-05 1.589 +4 -1.6298458068E+01 2.0000E+00 1.690E-05 1.668 +5 -1.6298458070E+01 2.0000E+00 7.354E-06 1.647 +6 -1.6298458073E+01 2.0000E+00 6.984E-06 1.663 +7 -1.6298458086E+01 2.0000E+00 9.132E-07 1.596 +Total number of SCF: 7 +Exx outer loop error: 2.4786478008e-06 -No.5 Exx outer loop. ACE timing: 1.637 (sec) -1 -1.6298458087E+01 2.0000E+00 1.967E-06 1.815 -2 -1.6298458086E+01 2.0000E+00 5.672E-06 1.741 -3 -1.6298458084E+01 2.0000E+00 3.453E-06 1.742 -4 -1.6298458082E+01 2.0000E+00 9.670E-07 1.669 -Total number of SCF: 4 -Exx outer loop error: 4.4152435397e-07 +No.5 Exx outer loop. ACE timing: 1.377 (sec) +1 -1.6298458085E+01 2.0000E+00 1.908E-06 1.781 +2 -1.6298458103E+01 2.0000E+00 5.794E-06 1.597 +3 -1.6298458094E+01 2.0000E+00 4.562E-07 1.597 +Total number of SCF: 3 +Exx outer loop error: 3.9588829359e-07 -No.6 Exx outer loop. ACE timing: 1.664 (sec) -1 -1.6298458088E+01 2.0000E+00 5.904E-07 1.789 -Total number of SCF: 1 -Exx outer loop error: 1.3278095290e-08 +No.6 Exx outer loop. ACE timing: 1.375 (sec) +1 -1.6298458094E+01 2.0000E+00 4.292E-07 1.722 +2 -1.6298458111E+01 2.0000E+00 1.002E-06 1.549 +3 -1.6298458105E+01 2.0000E+00 2.724E-07 1.597 +Total number of SCF: 3 +Exx outer loop error: 8.7796675374e-08 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.6298458062E+01 (Ha/atom) -Total free energy : -3.2596916124E+01 (Ha) -Band structure energy : -8.0211166910E+00 (Ha) -Exchange correlation energy : -7.8297514954E+00 (Ha) +Free energy per atom : -1.6298457930E+01 (Ha/atom) +Total free energy : -3.2596915859E+01 (Ha) +Band structure energy : -8.0210927746E+00 (Ha) +Exchange correlation energy : -7.8297524994E+00 (Ha) Self and correction energy : -4.8030169642E+01 (Ha) --Entropy*kb*T : -9.9775538256E-13 (Ha) -Fermi level : -1.2965513698E-01 (Ha) -RMS force : 3.0976333103E-02 (Ha/Bohr) -Maximum force : 3.0976333103E-02 (Ha/Bohr) -Time for force calculation : 0.032 (sec) +-Entropy*kb*T : -9.9775622183E-13 (Ha) +Fermi level : -1.2965314330E-01 (Ha) +RMS force : 3.0976010035E-02 (Ha/Bohr) +Maximum force : 3.0976010035E-02 (Ha/Bohr) +Time for force calculation : 0.030 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 160.231 sec +Total walltime : 128.481 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/xc/exx_tests/O2_spin_HSE/high_accuracy/O2_spin_HSE.refstatic b/tests/xc/exx_tests/O2_spin_HSE/high_accuracy/O2_spin_HSE.refstatic index cf59e658..827c7123 100644 --- a/tests/xc/exx_tests/O2_spin_HSE/high_accuracy/O2_spin_HSE.refstatic +++ b/tests/xc/exx_tests/O2_spin_HSE/high_accuracy/O2_spin_HSE.refstatic @@ -4,10 +4,10 @@ Fractional coordinates of O: 0.5000000000 0.5000000000 0.4428355459 0.5000000000 0.5000000000 0.5571644541 -Total free energy (Ha): -3.259691612380800E+01 +Total free energy (Ha): -3.259691585946169E+01 Atomic forces (Ha/Bohr): - -5.1965536980E-08 -1.5783263735E-08 3.0976333103E-02 - 5.1965536980E-08 1.5783263735E-08 -3.0976333103E-02 + -1.0285194379E-08 1.4748538253E-08 3.0976010035E-02 + 1.0285194379E-08 -1.4748538253E-08 -3.0976010035E-02 Atomic magnetization along Z-dir within Radius 2 Bohr: (Bohr magneton) - 8.7398629082E-01 - 8.7398754439E-01 + 8.7398815762E-01 + 8.7398898918E-01 diff --git a/tests/xc/exx_tests/O2_spin_HSE/standard/O2_spin_HSE.inpt b/tests/xc/exx_tests/O2_spin_HSE/standard/O2_spin_HSE.inpt index 6881ab51..e4bd0e93 100644 --- a/tests/xc/exx_tests/O2_spin_HSE/standard/O2_spin_HSE.inpt +++ b/tests/xc/exx_tests/O2_spin_HSE/standard/O2_spin_HSE.inpt @@ -11,7 +11,6 @@ MAXIT_SCF: 50 MESH_SPACING: 0.25 SPIN_TYP: 1 -ACE_FLAG: 1 EXX_RANGE_FOCK: 0.106000 EXX_RANGE_PBE: 0.106000 diff --git a/tests/xc/exx_tests/O2_spin_HSE/standard/O2_spin_HSE.refout b/tests/xc/exx_tests/O2_spin_HSE/standard/O2_spin_HSE.refout index dd5d7752..e2e4ef6b 100644 --- a/tests/xc/exx_tests/O2_spin_HSE/standard/O2_spin_HSE.refout +++ b/tests/xc/exx_tests/O2_spin_HSE/standard/O2_spin_HSE.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version June 24, 2024) * +* SPARC (version August 11, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Aug 11 19:42:19 2024 * +* Start time: Sun Aug 11 16:22:41 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -23,6 +23,11 @@ EXX_RANGE_PBE: 0.106000 NSTATES: 12 CHEB_DEGREE: 30 CHEFSI_BOUND_FLAG: 0 +EXX_DIVERGENCE: AUXILIARY +EXX_METHOD: FFT +EXX_MEM: 20 +EXX_ACE_VALENCE_STATES: 3 +EXX_DOWNSAMPLING: 1 1 1 CALC_STRESS: 0 CALC_PRES: 0 MAXIT_SCF: 50 @@ -33,6 +38,12 @@ POISSON_SOLVER: AAR TOL_POISSON: 1.00E-08 TOL_LANCZOS: 1.00E-02 TOL_PSEUDOCHARGE: 1.00E-09 +EXX_ACC: 1 +EXX_FRAC: 0.25 +TOL_FOCK: 2.00E-07 +TOL_SCF_INIT: 1.00E-03 +MAXIT_FOCK: 20 +MINIT_FOCK: 2 MIXING_VARIABLE: density MIXING_PRECOND: kerker MIXING_PRECOND_MAG: none @@ -54,17 +65,6 @@ PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 PRINT_ENERGY_DENSITY: 0 -EXX_FRAC: 0.25 -TOL_FOCK: 2.00E-07 -TOL_SCF_INIT: 1.00E-03 -MAXIT_FOCK: 20 -MINIT_FOCK: 2 -EXX_METHOD: FOURIER_SPACE -EXX_DIVERGENCE: AUXILIARY -EXX_MEM: 20 -ACE_FLAG: 1 -EXX_ACE_VALENCE_STATES: 3 -EXX_DOWNSAMPLING: 1 1 1 OUTPUT_FILE: xc_tests/exx_tests/O2_spin_HSE/temp_run/O2_spin_HSE *************************************************************************** Cell @@ -105,120 +105,120 @@ Estimated memory per processor : 83.47 MB Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.6450147338E+01 2.0000E+00 1.173E-01 1.271 -2 -1.6457169982E+01 2.0000E+00 8.393E-02 0.499 -3 -1.6459296829E+01 2.0000E+00 1.846E-02 0.488 -4 -1.6459355784E+01 2.0000E+00 1.107E-02 0.494 -5 -1.6459373757E+01 2.0000E+00 3.698E-03 0.483 -6 -1.6459375970E+01 2.0000E+00 1.127E-03 0.487 -7 -1.6459381472E+01 2.0000E+00 4.089E-04 0.473 +1 -1.6450147338E+01 2.0000E+00 1.173E-01 1.293 +2 -1.6457169982E+01 2.0000E+00 8.393E-02 0.436 +3 -1.6459296829E+01 2.0000E+00 1.846E-02 0.414 +4 -1.6459355784E+01 2.0000E+00 1.107E-02 0.432 +5 -1.6459373757E+01 2.0000E+00 3.698E-03 0.419 +6 -1.6459375970E+01 2.0000E+00 1.127E-03 0.420 +7 -1.6459381472E+01 2.0000E+00 4.089E-04 0.413 Total number of SCF: 7 -No.1 Exx outer loop. ACE timing: 0.547 (sec) -1 -1.6298509605E+01 2.0000E+00 7.100E-03 0.743 -2 -1.6298737567E+01 2.0000E+00 9.421E-03 0.725 -3 -1.6298737100E+01 2.0000E+00 1.210E-02 0.733 -4 -1.6298685889E+01 2.0000E+00 1.233E-03 0.683 -5 -1.6298685862E+01 2.0000E+00 8.887E-04 0.686 -6 -1.6298702018E+01 2.0000E+00 2.395E-04 0.678 -7 -1.6298702363E+01 2.0000E+00 1.895E-04 0.709 -8 -1.6298702685E+01 2.0000E+00 8.601E-05 0.690 -9 -1.6298703610E+01 2.0000E+00 4.728E-05 0.705 -10 -1.6298705242E+01 2.0000E+00 3.368E-05 0.673 -11 -1.6298705536E+01 2.0000E+00 1.901E-05 0.676 -12 -1.6298705988E+01 2.0000E+00 1.112E-05 0.671 -13 -1.6298706276E+01 2.0000E+00 8.053E-06 0.677 -14 -1.6298706621E+01 2.0000E+00 3.968E-06 0.666 -15 -1.6298706734E+01 2.0000E+00 2.418E-06 0.690 -16 -1.6298706770E+01 2.0000E+00 1.792E-06 0.663 -17 -1.6298706800E+01 2.0000E+00 9.304E-07 0.642 -Total number of SCF: 17 -Exx outer loop error: 4.2159935055e-04 +No.1 Exx outer loop. ACE timing: 0.403 (sec) +1 -1.6298509605E+01 2.0000E+00 7.100E-03 0.689 +2 -1.6298737567E+01 2.0000E+00 9.421E-03 0.623 +3 -1.6298781654E+01 2.0000E+00 1.251E-02 0.659 +4 -1.6298695887E+01 2.0000E+00 2.765E-03 0.654 +5 -1.6298696166E+01 2.0000E+00 4.357E-04 0.620 +6 -1.6298696937E+01 2.0000E+00 3.077E-04 0.645 +7 -1.6298700679E+01 2.0000E+00 1.078E-04 0.676 +8 -1.6298703603E+01 2.0000E+00 7.590E-05 0.615 +9 -1.6298704036E+01 2.0000E+00 3.612E-05 0.665 +10 -1.6298705481E+01 2.0000E+00 1.505E-05 0.616 +11 -1.6298706045E+01 2.0000E+00 8.801E-06 0.614 +12 -1.6298706398E+01 2.0000E+00 7.055E-06 0.591 +13 -1.6298706553E+01 2.0000E+00 3.723E-06 0.597 +14 -1.6298706764E+01 2.0000E+00 1.697E-06 0.580 +15 -1.6298706803E+01 2.0000E+00 9.859E-07 0.579 +Total number of SCF: 15 +Exx outer loop error: 4.2151729645e-04 -No.2 Exx outer loop. ACE timing: 0.471 (sec) -1 -1.6298789563E+01 2.0000E+00 4.927E-04 0.700 -2 -1.6298792743E+01 2.0000E+00 9.444E-04 0.706 -3 -1.6298785954E+01 2.0000E+00 9.366E-04 0.700 -4 -1.6298790252E+01 2.0000E+00 8.109E-04 0.701 -5 -1.6298790684E+01 2.0000E+00 6.002E-04 0.701 -6 -1.6298791831E+01 2.0000E+00 6.757E-04 0.695 -7 -1.6298790753E+01 2.0000E+00 4.518E-04 0.688 -8 -1.6298790203E+01 2.0000E+00 3.919E-04 0.708 -9 -1.6298786703E+01 2.0000E+00 1.877E-04 0.705 -10 -1.6298790511E+01 2.0000E+00 5.260E-05 0.691 -11 -1.6298792111E+01 2.0000E+00 2.633E-05 0.691 -12 -1.6298792578E+01 2.0000E+00 2.070E-05 0.679 -13 -1.6298792741E+01 2.0000E+00 2.348E-05 0.671 -14 -1.6298792773E+01 2.0000E+00 1.103E-05 0.656 -15 -1.6298792757E+01 2.0000E+00 5.653E-06 0.654 -16 -1.6298792795E+01 2.0000E+00 4.437E-06 0.672 -17 -1.6298792888E+01 2.0000E+00 1.876E-06 0.669 -18 -1.6298792912E+01 2.0000E+00 1.931E-06 0.634 -19 -1.6298792929E+01 2.0000E+00 7.497E-07 0.648 -Total number of SCF: 19 -Exx outer loop error: 6.9553563392e-05 +No.2 Exx outer loop. ACE timing: 0.345 (sec) +1 -1.6298789565E+01 2.0000E+00 4.929E-04 0.641 +2 -1.6298792746E+01 2.0000E+00 9.442E-04 0.630 +3 -1.6298788618E+01 2.0000E+00 1.321E-03 0.642 +4 -1.6298785697E+01 2.0000E+00 5.863E-04 0.622 +5 -1.6298785075E+01 2.0000E+00 3.112E-04 0.624 +6 -1.6298785696E+01 2.0000E+00 1.320E-04 0.626 +7 -1.6298788445E+01 2.0000E+00 9.013E-05 0.638 +8 -1.6298790898E+01 2.0000E+00 7.978E-05 0.610 +9 -1.6298791093E+01 2.0000E+00 7.316E-05 0.616 +10 -1.6298791398E+01 2.0000E+00 2.027E-05 0.617 +11 -1.6298792074E+01 2.0000E+00 1.418E-05 0.609 +12 -1.6298792432E+01 2.0000E+00 1.003E-05 0.607 +13 -1.6298792732E+01 2.0000E+00 4.049E-06 0.583 +14 -1.6298792820E+01 2.0000E+00 2.689E-06 0.598 +15 -1.6298792916E+01 2.0000E+00 1.158E-06 0.574 +16 -1.6298792924E+01 2.0000E+00 6.970E-07 0.584 +Total number of SCF: 16 +Exx outer loop error: 6.9635628829e-05 -No.3 Exx outer loop. ACE timing: 0.472 (sec) -1 -1.6298794139E+01 2.0000E+00 6.512E-05 0.683 -2 -1.6298794215E+01 2.0000E+00 1.540E-04 0.660 -3 -1.6298794140E+01 2.0000E+00 1.914E-04 0.660 -4 -1.6298794147E+01 2.0000E+00 1.654E-04 0.678 -5 -1.6298794134E+01 2.0000E+00 6.080E-05 0.707 -6 -1.6298794099E+01 2.0000E+00 9.406E-06 0.656 -7 -1.6298794118E+01 2.0000E+00 4.538E-06 0.748 -8 -1.6298794159E+01 2.0000E+00 3.785E-06 0.642 -9 -1.6298794185E+01 2.0000E+00 2.859E-06 0.658 -10 -1.6298794218E+01 2.0000E+00 1.286E-06 0.650 -11 -1.6298794231E+01 2.0000E+00 4.757E-07 0.641 -Total number of SCF: 11 -Exx outer loop error: 1.3125880581e-05 +No.3 Exx outer loop. ACE timing: 0.336 (sec) +1 -1.6298794133E+01 2.0000E+00 6.512E-05 0.651 +2 -1.6298794215E+01 2.0000E+00 1.540E-04 0.600 +3 -1.6298793596E+01 2.0000E+00 1.430E-04 0.588 +4 -1.6298793697E+01 2.0000E+00 1.726E-04 0.598 +5 -1.6298794112E+01 2.0000E+00 8.308E-05 0.586 +6 -1.6298794084E+01 2.0000E+00 7.232E-05 0.585 +7 -1.6298794097E+01 2.0000E+00 8.362E-05 0.594 +8 -1.6298794124E+01 2.0000E+00 6.005E-05 0.585 +9 -1.6298794021E+01 2.0000E+00 5.954E-05 0.610 +10 -1.6298793967E+01 2.0000E+00 6.573E-06 0.622 +11 -1.6298794131E+01 2.0000E+00 3.849E-06 0.585 +12 -1.6298794176E+01 2.0000E+00 3.814E-06 0.588 +13 -1.6298794198E+01 2.0000E+00 3.480E-06 0.575 +14 -1.6298794209E+01 2.0000E+00 8.762E-07 0.580 +Total number of SCF: 14 +Exx outer loop error: 1.3169463734e-05 -No.4 Exx outer loop. ACE timing: 0.469 (sec) -1 -1.6298794258E+01 2.0000E+00 1.188E-05 0.665 -2 -1.6298794262E+01 2.0000E+00 2.863E-05 0.640 -3 -1.6298794272E+01 2.0000E+00 1.952E-05 0.630 -4 -1.6298794265E+01 2.0000E+00 1.934E-05 0.609 -5 -1.6298794272E+01 2.0000E+00 1.928E-05 0.649 -6 -1.6298794264E+01 2.0000E+00 1.950E-05 0.645 -7 -1.6298794266E+01 2.0000E+00 1.902E-05 0.624 -8 -1.6298794265E+01 2.0000E+00 1.889E-05 0.610 -9 -1.6298794274E+01 2.0000E+00 1.893E-05 0.653 -10 -1.6298794267E+01 2.0000E+00 3.222E-06 0.622 -11 -1.6298794284E+01 2.0000E+00 1.798E-06 0.646 -12 -1.6298794272E+01 2.0000E+00 6.534E-07 0.624 +No.4 Exx outer loop. ACE timing: 0.340 (sec) +1 -1.6298794257E+01 2.0000E+00 1.191E-05 0.608 +2 -1.6298794255E+01 2.0000E+00 2.867E-05 0.574 +3 -1.6298794270E+01 2.0000E+00 1.613E-05 0.580 +4 -1.6298794258E+01 2.0000E+00 1.589E-05 0.568 +5 -1.6298794263E+01 2.0000E+00 1.674E-05 0.560 +6 -1.6298794248E+01 2.0000E+00 1.548E-05 0.549 +7 -1.6298794246E+01 2.0000E+00 1.511E-05 0.574 +8 -1.6298794252E+01 2.0000E+00 7.334E-06 0.560 +9 -1.6298794249E+01 2.0000E+00 8.635E-06 0.573 +10 -1.6298794267E+01 2.0000E+00 2.033E-06 0.566 +11 -1.6298794268E+01 2.0000E+00 1.694E-06 0.577 +12 -1.6298794267E+01 2.0000E+00 4.806E-07 0.564 Total number of SCF: 12 -Exx outer loop error: 2.4701757093e-06 +Exx outer loop error: 2.4926160711e-06 -No.5 Exx outer loop. ACE timing: 0.470 (sec) -1 -1.6298794274E+01 2.0000E+00 2.322E-06 0.661 -2 -1.6298794259E+01 2.0000E+00 5.463E-06 0.611 -3 -1.6298794266E+01 2.0000E+00 3.203E-06 0.599 -4 -1.6298794269E+01 2.0000E+00 2.542E-06 0.632 -5 -1.6298794271E+01 2.0000E+00 2.669E-07 0.632 +No.5 Exx outer loop. ACE timing: 0.337 (sec) +1 -1.6298794270E+01 2.0000E+00 2.296E-06 0.605 +2 -1.6298794266E+01 2.0000E+00 5.426E-06 0.556 +3 -1.6298794277E+01 2.0000E+00 3.440E-06 0.567 +4 -1.6298794268E+01 2.0000E+00 2.457E-06 0.553 +5 -1.6298794266E+01 2.0000E+00 7.168E-07 0.562 Total number of SCF: 5 -Exx outer loop error: 4.6835836376e-07 +Exx outer loop error: 4.3785449821e-07 -No.6 Exx outer loop. ACE timing: 0.472 (sec) -1 -1.6298794274E+01 2.0000E+00 6.815E-07 0.660 -Total number of SCF: 1 -Exx outer loop error: 4.7066058162e-08 +No.6 Exx outer loop. ACE timing: 0.337 (sec) +1 -1.6298794276E+01 2.0000E+00 1.456E-06 0.598 +2 -1.6298794264E+01 2.0000E+00 1.744E-06 0.555 +3 -1.6298794270E+01 2.0000E+00 2.994E-07 0.558 +Total number of SCF: 3 +Exx outer loop error: 5.7131957831e-08 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.6298794180E+01 (Ha/atom) -Total free energy : -3.2597588359E+01 (Ha) -Band structure energy : -8.0209553806E+00 (Ha) -Exchange correlation energy : -7.8299838062E+00 (Ha) +Free energy per atom : -1.6298794156E+01 (Ha/atom) +Total free energy : -3.2597588312E+01 (Ha) +Band structure energy : -8.0209553030E+00 (Ha) +Exchange correlation energy : -7.8299848276E+00 (Ha) Self and correction energy : -4.8028233149E+01 (Ha) --Entropy*kb*T : -1.8518335592E-13 (Ha) -Fermi level : -1.2982200293E-01 (Ha) -RMS force : 3.2310700580E-02 (Ha/Bohr) -Maximum force : 3.2310700580E-02 (Ha/Bohr) +-Entropy*kb*T : -1.8518792247E-13 (Ha) +Fermi level : -1.2982188758E-01 (Ha) +RMS force : 3.2310461716E-02 (Ha/Bohr) +Maximum force : 3.2310461716E-02 (Ha/Bohr) Time for force calculation : 0.016 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 51.370 sec +Total walltime : 45.922 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/xc/exx_tests/O2_spin_HSE/standard/O2_spin_HSE.refstatic b/tests/xc/exx_tests/O2_spin_HSE/standard/O2_spin_HSE.refstatic index e7d373c7..813df4bd 100644 --- a/tests/xc/exx_tests/O2_spin_HSE/standard/O2_spin_HSE.refstatic +++ b/tests/xc/exx_tests/O2_spin_HSE/standard/O2_spin_HSE.refstatic @@ -4,10 +4,10 @@ Fractional coordinates of O: 0.5000000000 0.5000000000 0.4428355459 0.5000000000 0.5000000000 0.5571644541 -Total free energy (Ha): -3.259758835943726E+01 +Total free energy (Ha): -3.259758831223587E+01 Atomic forces (Ha/Bohr): - 5.5263466671E-08 -1.8211836933E-08 3.2310700580E-02 - -5.5263466671E-08 1.8211836933E-08 -3.2310700580E-02 + 1.0972815785E-08 -1.1074445639E-08 3.2310461716E-02 + -1.0972815785E-08 1.1074445639E-08 -3.2310461716E-02 Atomic magnetization along Z-dir within Radius 2 Bohr: (Bohr magneton) - 9.0324587375E-01 - 9.0324653151E-01 + 9.0324826444E-01 + 9.0324859654E-01 diff --git a/tests/xc/exx_tests/Si2_kpt_PBE0/high_accuracy/Si2_kpt_PBE0.inpt b/tests/xc/exx_tests/Si2_kpt_PBE0/high_accuracy/Si2_kpt_PBE0.inpt index f63a9cab..33db0654 100644 --- a/tests/xc/exx_tests/Si2_kpt_PBE0/high_accuracy/Si2_kpt_PBE0.inpt +++ b/tests/xc/exx_tests/Si2_kpt_PBE0/high_accuracy/Si2_kpt_PBE0.inpt @@ -14,7 +14,6 @@ LATVEC: KPOINT_GRID: 2 2 2 KPOINT_SHIFT: 0.5 0.5 0.5 -ACE_FLAG: 1 CALC_STRESS: 1 CALC_PRES: 1 \ No newline at end of file diff --git a/tests/xc/exx_tests/Si2_kpt_PBE0/high_accuracy/Si2_kpt_PBE0.refout b/tests/xc/exx_tests/Si2_kpt_PBE0/high_accuracy/Si2_kpt_PBE0.refout index 04d3ee75..392fff72 100644 --- a/tests/xc/exx_tests/Si2_kpt_PBE0/high_accuracy/Si2_kpt_PBE0.refout +++ b/tests/xc/exx_tests/Si2_kpt_PBE0/high_accuracy/Si2_kpt_PBE0.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version June 24, 2024) * +* SPARC (version July 25, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Mon Jun 24 20:02:27 2024 * +* Start time: Thu Jul 25 14:50:39 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -23,6 +23,11 @@ EXCHANGE_CORRELATION: PBE0 NSTATES: 9 CHEB_DEGREE: 55 CHEFSI_BOUND_FLAG: 0 +EXX_DIVERGENCE: SPHERICAL +EXX_METHOD: FFT +EXX_MEM: 20 +EXX_ACE_VALENCE_STATES: 3 +EXX_DOWNSAMPLING: 1 1 1 CALC_STRESS: 1 MAXIT_SCF: 100 MINIT_SCF: 2 @@ -32,6 +37,12 @@ POISSON_SOLVER: AAR TOL_POISSON: 1.00E-08 TOL_LANCZOS: 1.00E-02 TOL_PSEUDOCHARGE: 1.00E-09 +EXX_ACC: 1 +EXX_FRAC: 0.25 +TOL_FOCK: 2.00E-07 +TOL_SCF_INIT: 1.00E-03 +MAXIT_FOCK: 20 +MINIT_FOCK: 2 MIXING_VARIABLE: density MIXING_PRECOND: kerker TOL_PRECOND: 1.00E-05 @@ -51,17 +62,6 @@ PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 PRINT_ENERGY_DENSITY: 0 -EXX_FRAC: 0.25 -TOL_FOCK: 2.00E-07 -TOL_SCF_INIT: 1.00E-03 -MAXIT_FOCK: 20 -MINIT_FOCK: 2 -EXX_METHOD: FOURIER_SPACE -EXX_DIVERGENCE: SPHERICAL -EXX_MEM: 20 -ACE_FLAG: 1 -EXX_ACE_VALENCE_STATES: 3 -EXX_DOWNSAMPLING: 1 1 1 OUTPUT_FILE: Si2_kpt_PBE0/temp_run/Si2_kpt_PBE0 *************************************************************************** Cell @@ -98,118 +98,112 @@ Pseudocharge radii of atom type 1 : 8.90 8.90 8.90 (x, y, z dir) Number of atoms of type 1 : 2 Estimated total memory usage : 1.91 GB Estimated memory per processor : 20.39 MB -WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.5884804377E+00 2.246E-01 4.291 -2 -3.6887556463E+00 1.626E-01 1.131 -3 -3.6954393617E+00 9.475E-02 1.149 -4 -3.6951443298E+00 1.902E-02 1.151 -5 -3.6954136697E+00 1.190E-02 1.341 -6 -3.6954471700E+00 3.221E-03 1.094 -7 -3.6954507321E+00 2.220E-03 1.112 -8 -3.6954506207E+00 9.088E-04 1.083 +1 -3.5884804377E+00 2.246E-01 4.607 +2 -3.6887556463E+00 1.626E-01 1.206 +3 -3.6954393617E+00 9.475E-02 1.213 +4 -3.6951443298E+00 1.902E-02 1.172 +5 -3.6954136697E+00 1.190E-02 1.181 +6 -3.6954471700E+00 3.221E-03 1.182 +7 -3.6954507321E+00 2.220E-03 1.178 +8 -3.6954506207E+00 9.088E-04 1.146 Total number of SCF: 8 -No.1 Exx outer loop. ACE timing: 0.454 (sec) -1 -3.7018039582E+00 5.000E-03 1.533 -2 -3.7018932106E+00 4.367E-03 1.171 -3 -3.7018948404E+00 4.251E-03 1.201 -4 -3.7018934667E+00 3.016E-03 1.190 -5 -3.7018929986E+00 2.506E-03 1.215 -6 -3.7018917132E+00 5.570E-04 1.183 -7 -3.7018915939E+00 3.476E-04 1.141 -8 -3.7018916180E+00 5.855E-05 1.138 -9 -3.7018916398E+00 1.535E-05 1.119 -10 -3.7018915188E+00 8.255E-06 1.145 -11 -3.7018916277E+00 1.106E-06 1.130 -12 -3.7018917530E+00 4.881E-07 1.137 -Total number of SCF: 12 -Exx outer loop error: 1.5631184454e-04 - -No.2 Exx outer loop. ACE timing: 0.440 (sec) -1 -3.7019491117E+00 1.257E-03 1.508 -2 -3.7019492953E+00 9.563E-04 1.209 -3 -3.7019490537E+00 3.590E-04 1.149 -4 -3.7019491011E+00 7.882E-05 1.132 -5 -3.7019491100E+00 5.460E-05 1.162 -6 -3.7019491513E+00 9.505E-06 1.118 -7 -3.7019491123E+00 5.860E-06 1.225 -8 -3.7019490424E+00 2.835E-06 1.105 -9 -3.7019492068E+00 1.531E-06 1.106 -10 -3.7019491931E+00 3.180E-07 1.116 +No.1 Exx outer loop. ACE timing: 0.328 (sec) +1 -3.7018039582E+00 5.000E-03 1.627 +2 -3.7018932106E+00 4.367E-03 1.221 +3 -3.7018936841E+00 3.483E-03 1.238 +4 -3.7018916646E+00 5.466E-04 1.215 +5 -3.7018916116E+00 3.985E-04 1.215 +6 -3.7018916045E+00 4.707E-05 1.190 +7 -3.7018916309E+00 3.151E-05 1.195 +8 -3.7018916495E+00 6.704E-06 1.180 +9 -3.7018916791E+00 1.385E-06 1.196 +10 -3.7018915713E+00 2.512E-07 1.155 Total number of SCF: 10 -Exx outer loop error: 5.2146796554e-05 +Exx outer loop error: 1.5631307950e-04 -No.3 Exx outer loop. ACE timing: 0.439 (sec) -1 -3.7019529354E+00 3.644E-04 1.570 -2 -3.7019529078E+00 3.057E-04 1.188 -3 -3.7019528823E+00 5.398E-05 1.133 -4 -3.7019529077E+00 2.377E-05 1.126 -5 -3.7019529169E+00 4.666E-06 1.171 -6 -3.7019529625E+00 3.378E-06 1.109 -7 -3.7019529812E+00 1.776E-06 1.105 -8 -3.7019529385E+00 1.033E-06 1.097 -9 -3.7019528501E+00 4.846E-07 1.093 +No.2 Exx outer loop. ACE timing: 0.261 (sec) +1 -3.7019490042E+00 1.257E-03 1.602 +2 -3.7019492971E+00 9.563E-04 1.219 +3 -3.7019491658E+00 4.789E-04 1.217 +4 -3.7019490872E+00 5.494E-05 1.192 +5 -3.7019490368E+00 3.110E-05 1.239 +6 -3.7019491009E+00 5.476E-06 1.173 +7 -3.7019491164E+00 3.703E-06 1.200 +8 -3.7019490686E+00 1.741E-06 1.172 +9 -3.7019491425E+00 4.250E-07 1.165 Total number of SCF: 9 -Exx outer loop error: 1.4782540121e-05 +Exx outer loop error: 5.2147090763e-05 + +No.3 Exx outer loop. ACE timing: 0.261 (sec) +1 -3.7019528905E+00 3.644E-04 1.590 +2 -3.7019529078E+00 3.057E-04 1.213 +3 -3.7019528836E+00 2.810E-05 1.320 +4 -3.7019529323E+00 1.881E-05 1.724 +5 -3.7019529396E+00 8.339E-06 2.702 +6 -3.7019528963E+00 3.750E-06 2.774 +7 -3.7019529045E+00 1.251E-06 3.000 +8 -3.7019528233E+00 6.624E-07 3.233 +Total number of SCF: 8 +Exx outer loop error: 1.4783114182e-05 -No.4 Exx outer loop. ACE timing: 0.439 (sec) -1 -3.7019532107E+00 1.299E-04 1.533 -2 -3.7019531907E+00 1.060E-04 1.141 -3 -3.7019532298E+00 9.027E-06 1.110 -4 -3.7019533201E+00 6.155E-06 1.143 -5 -3.7019533080E+00 2.446E-06 1.098 -6 -3.7019532799E+00 1.459E-06 1.102 -7 -3.7019532823E+00 3.664E-07 1.091 -Total number of SCF: 7 -Exx outer loop error: 4.1720217122e-06 +No.4 Exx outer loop. ACE timing: 0.651 (sec) +1 -3.7019531477E+00 1.299E-04 6.772 +2 -3.7019531936E+00 1.061E-04 1.851 +3 -3.7019532293E+00 2.923E-05 3.162 +4 -3.7019532820E+00 6.469E-06 1.277 +5 -3.7019533021E+00 1.411E-06 1.169 +6 -3.7019531971E+00 9.468E-07 1.182 +Total number of SCF: 6 +Exx outer loop error: 4.1783579923e-06 -No.5 Exx outer loop. ACE timing: 0.463 (sec) -1 -3.7019533990E+00 5.606E-05 1.483 -2 -3.7019531890E+00 4.301E-05 1.132 -3 -3.7019532117E+00 5.327E-06 1.115 -4 -3.7019533173E+00 2.346E-06 1.129 -5 -3.7019533166E+00 6.114E-07 1.091 +No.5 Exx outer loop. ACE timing: 0.262 (sec) +1 -3.7019532605E+00 5.585E-05 1.571 +2 -3.7019531843E+00 4.277E-05 1.195 +3 -3.7019532165E+00 2.839E-06 1.166 +4 -3.7019533280E+00 1.432E-06 1.170 +5 -3.7019533556E+00 7.415E-07 1.159 Total number of SCF: 5 -Exx outer loop error: 1.2194337249e-06 +Exx outer loop error: 1.2075429199e-06 -No.6 Exx outer loop. ACE timing: 0.439 (sec) -1 -3.7019532636E+00 2.672E-05 1.478 -2 -3.7019532213E+00 1.970E-05 1.126 -3 -3.7019531908E+00 1.192E-06 1.105 -4 -3.7019532687E+00 6.855E-07 1.101 +No.6 Exx outer loop. ACE timing: 0.261 (sec) +1 -3.7019533025E+00 2.663E-05 1.563 +2 -3.7019532351E+00 1.961E-05 1.188 +3 -3.7019531775E+00 1.941E-06 1.166 +4 -3.7019533539E+00 8.244E-07 1.166 Total number of SCF: 4 -Exx outer loop error: 3.6786303786e-07 +Exx outer loop error: 3.6580787710e-07 -No.7 Exx outer loop. ACE timing: 0.439 (sec) -1 -3.7019532535E+00 1.294E-05 1.470 -2 -3.7019532726E+00 9.408E-06 1.163 -3 -3.7019532438E+00 2.621E-07 1.090 +No.7 Exx outer loop. ACE timing: 0.261 (sec) +1 -3.7019533161E+00 1.326E-05 1.557 +2 -3.7019532851E+00 9.655E-06 1.184 +3 -3.7019532442E+00 3.536E-07 1.157 Total number of SCF: 3 -Exx outer loop error: 1.2453572473e-07 +Exx outer loop error: 1.2941205474e-07 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.7019529947E+00 (Ha/atom) -Total free energy : -7.4039059895E+00 (Ha) -Band structure energy : 2.8510100986E+00 (Ha) -Exchange correlation energy : -2.8882736779E+00 (Ha) +Free energy per atom : -3.7019529854E+00 (Ha/atom) +Total free energy : -7.4039059707E+00 (Ha) +Band structure energy : 2.8510100526E+00 (Ha) +Exchange correlation energy : -2.8882736322E+00 (Ha) Self and correction energy : -5.3952421421E+01 (Ha) --Entropy*kb*T : -1.7684379537E-11 (Ha) -Fermi level : 7.3335762336E-01 (Ha) -RMS force : 2.9349098279E-01 (Ha/Bohr) -Maximum force : 2.9349098279E-01 (Ha/Bohr) -Time for force calculation : 0.058 (sec) -Pressure : 3.0464175485E+02 (GPa) -Maximum stress : 3.5195485268E+02 (GPa) -Time for stress calculation : 0.636 (sec) +-Entropy*kb*T : -1.7684355721E-11 (Ha) +Fermi level : 7.3335762196E-01 (Ha) +RMS force : 2.9349110522E-01 (Ha/Bohr) +Maximum force : 2.9349110522E-01 (Ha/Bohr) +Time for force calculation : 0.042 (sec) +Pressure : 3.0464176750E+02 (GPa) +Maximum stress : 3.5195493636E+02 (GPa) +Time for stress calculation : 0.698 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 79.284 sec +Total walltime : 89.978 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/xc/exx_tests/Si2_kpt_PBE0/high_accuracy/Si2_kpt_PBE0.refstatic b/tests/xc/exx_tests/Si2_kpt_PBE0/high_accuracy/Si2_kpt_PBE0.refstatic index 6945c9bd..d7622648 100644 --- a/tests/xc/exx_tests/Si2_kpt_PBE0/high_accuracy/Si2_kpt_PBE0.refstatic +++ b/tests/xc/exx_tests/Si2_kpt_PBE0/high_accuracy/Si2_kpt_PBE0.refstatic @@ -4,11 +4,11 @@ Fractional coordinates of Si: 0.0000000000 0.0000000000 0.0000000000 0.2500000000 0.2500000000 0.2500000000 -Total free energy (Ha): -7.403905989451022E+00 +Total free energy (Ha): -7.403905970729021E+00 Atomic forces (Ha/Bohr): - 7.4121381580E-03 2.6995922789E-01 1.1490880064E-01 - -7.4121381580E-03 -2.6995922789E-01 -1.1490880064E-01 + 7.4120081991E-03 2.6995943391E-01 1.1490863771E-01 + -7.4120081991E-03 -2.6995943391E-01 -1.1490863771E-01 Stress (GPa): - -2.5784143834E+02 7.3338040238E+01 8.9952377918E+01 - 7.3338040238E+01 -3.5195485268E+02 6.4836400188E+01 - 8.9952377918E+01 6.4836400188E+01 -3.0412897354E+02 + -2.5784153826E+02 7.3338130389E+01 8.9952353708E+01 + 7.3338130389E+01 -3.5195493636E+02 6.4836278429E+01 + 8.9952353708E+01 6.4836278429E+01 -3.0412882787E+02 diff --git a/tests/xc/exx_tests/Si2_kpt_PBE0/standard/Si2_kpt_PBE0.inpt b/tests/xc/exx_tests/Si2_kpt_PBE0/standard/Si2_kpt_PBE0.inpt index 0b281878..8091094e 100644 --- a/tests/xc/exx_tests/Si2_kpt_PBE0/standard/Si2_kpt_PBE0.inpt +++ b/tests/xc/exx_tests/Si2_kpt_PBE0/standard/Si2_kpt_PBE0.inpt @@ -14,7 +14,6 @@ LATVEC: KPOINT_GRID: 2 2 2 KPOINT_SHIFT: 0.5 0.5 0.5 -ACE_FLAG: 1 CALC_STRESS: 1 CALC_PRES: 1 diff --git a/tests/xc/exx_tests/Si2_kpt_PBE0/standard/Si2_kpt_PBE0.refout b/tests/xc/exx_tests/Si2_kpt_PBE0/standard/Si2_kpt_PBE0.refout index 4ef8b160..9e3b33ae 100644 --- a/tests/xc/exx_tests/Si2_kpt_PBE0/standard/Si2_kpt_PBE0.refout +++ b/tests/xc/exx_tests/Si2_kpt_PBE0/standard/Si2_kpt_PBE0.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version June 24, 2024) * +* SPARC (version August 11, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Aug 11 19:28:13 2024 * +* Start time: Sun Aug 11 16:23:38 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -23,6 +23,11 @@ EXCHANGE_CORRELATION: PBE0 NSTATES: 9 CHEB_DEGREE: 26 CHEFSI_BOUND_FLAG: 0 +EXX_DIVERGENCE: SPHERICAL +EXX_METHOD: FFT +EXX_MEM: 20 +EXX_ACE_VALENCE_STATES: 3 +EXX_DOWNSAMPLING: 1 1 1 CALC_STRESS: 1 MAXIT_SCF: 100 MINIT_SCF: 2 @@ -32,6 +37,12 @@ POISSON_SOLVER: AAR TOL_POISSON: 1.00E-08 TOL_LANCZOS: 1.00E-02 TOL_PSEUDOCHARGE: 1.00E-09 +EXX_ACC: 1 +EXX_FRAC: 0.25 +TOL_FOCK: 2.00E-07 +TOL_SCF_INIT: 1.00E-03 +MAXIT_FOCK: 20 +MINIT_FOCK: 2 MIXING_VARIABLE: density MIXING_PRECOND: kerker TOL_PRECOND: 1.60E-04 @@ -51,17 +62,6 @@ PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 PRINT_ENERGY_DENSITY: 0 -EXX_FRAC: 0.25 -TOL_FOCK: 2.00E-07 -TOL_SCF_INIT: 1.00E-03 -MAXIT_FOCK: 20 -MINIT_FOCK: 2 -EXX_METHOD: FOURIER_SPACE -EXX_DIVERGENCE: SPHERICAL -EXX_MEM: 20 -ACE_FLAG: 1 -EXX_ACE_VALENCE_STATES: 3 -EXX_DOWNSAMPLING: 1 1 1 OUTPUT_FILE: xc_tests/exx_tests/Si2_kpt_PBE0/temp_run/Si2_kpt_PBE0 *************************************************************************** Cell @@ -102,106 +102,105 @@ Estimated memory per processor : 653.02 kB Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.7071717778E+00 2.244E-01 0.235 -2 -3.7007988786E+00 1.555E-01 0.061 -3 -3.6952245695E+00 1.959E-02 0.059 +1 -3.7071717778E+00 2.244E-01 0.240 +2 -3.7007988786E+00 1.555E-01 0.070 +3 -3.6952245695E+00 1.959E-02 0.058 4 -3.6952073138E+00 7.521E-03 0.058 5 -3.6951958546E+00 2.031E-03 0.056 6 -3.6951961131E+00 4.336E-04 0.056 Total number of SCF: 6 -No.1 Exx outer loop. ACE timing: 0.010 (sec) +No.1 Exx outer loop. ACE timing: 0.006 (sec) 1 -3.7016232293E+00 4.736E-03 0.066 2 -3.7016530845E+00 4.005E-03 0.058 -3 -3.7016505843E+00 2.234E-03 0.058 -4 -3.7016497277E+00 6.776E-04 0.056 -5 -3.7016497538E+00 4.408E-04 0.058 -6 -3.7016497107E+00 5.520E-05 0.054 -7 -3.7016496837E+00 3.203E-05 0.056 -8 -3.7016496904E+00 3.063E-06 0.053 -9 -3.7016496624E+00 1.399E-06 0.053 -10 -3.7016496899E+00 2.130E-07 0.051 -Total number of SCF: 10 -Exx outer loop error: 1.4918821300e-04 - -No.2 Exx outer loop. ACE timing: 0.008 (sec) -1 -3.7017067351E+00 1.257E-03 0.062 -2 -3.7017066723E+00 9.511E-04 0.057 -3 -3.7017064078E+00 2.352E-04 0.056 -4 -3.7017064788E+00 8.181E-05 0.055 -5 -3.7017064569E+00 5.388E-05 0.055 -6 -3.7017065543E+00 9.352E-06 0.053 -7 -3.7017064284E+00 6.074E-06 0.053 -8 -3.7017065115E+00 1.329E-06 0.053 -9 -3.7017063985E+00 4.063E-07 0.051 +3 -3.7016514740E+00 2.971E-03 0.058 +4 -3.7016496989E+00 3.629E-04 0.056 +5 -3.7016496981E+00 1.463E-04 0.058 +6 -3.7016496994E+00 2.197E-05 0.055 +7 -3.7016497401E+00 2.340E-06 0.053 +8 -3.7016497766E+00 1.366E-06 0.052 +9 -3.7016497468E+00 1.763E-07 0.052 Total number of SCF: 9 -Exx outer loop error: 5.0950072960e-05 +Exx outer loop error: 1.4918816547e-04 + +No.2 Exx outer loop. ACE timing: 0.005 (sec) +1 -3.7017067367E+00 1.257E-03 0.063 +2 -3.7017066721E+00 9.510E-04 0.057 +3 -3.7017063971E+00 3.508E-04 0.056 +4 -3.7017064780E+00 3.645E-05 0.055 +5 -3.7017065443E+00 1.129E-05 0.053 +6 -3.7017065388E+00 2.952E-06 0.053 +7 -3.7017065688E+00 2.006E-06 0.054 +8 -3.7017065351E+00 2.681E-07 0.051 +Total number of SCF: 8 +Exx outer loop error: 5.0947579388e-05 -No.3 Exx outer loop. ACE timing: 0.007 (sec) -1 -3.7017101442E+00 3.862E-04 0.062 -2 -3.7017102613E+00 3.058E-04 0.056 -3 -3.7017102258E+00 4.084E-05 0.055 -4 -3.7017102289E+00 1.935E-05 0.054 -5 -3.7017101956E+00 2.535E-06 0.053 -6 -3.7017103153E+00 1.012E-06 0.051 -7 -3.7017102402E+00 6.571E-07 0.052 +No.3 Exx outer loop. ACE timing: 0.005 (sec) +1 -3.7017102953E+00 3.861E-04 0.062 +2 -3.7017102611E+00 3.058E-04 0.057 +3 -3.7017102249E+00 4.116E-05 0.055 +4 -3.7017102774E+00 1.866E-05 0.055 +5 -3.7017102417E+00 1.920E-06 0.053 +6 -3.7017102889E+00 1.112E-06 0.052 +7 -3.7017102714E+00 5.131E-07 0.052 Total number of SCF: 7 -Exx outer loop error: 1.4559346921e-05 +Exx outer loop error: 1.4566026977e-05 -No.4 Exx outer loop. ACE timing: 0.007 (sec) -1 -3.7017106787E+00 1.411E-04 0.061 -2 -3.7017105691E+00 1.084E-04 0.055 -3 -3.7017105870E+00 2.009E-05 0.054 -4 -3.7017106014E+00 4.107E-06 0.052 -5 -3.7017106165E+00 4.383E-06 0.053 -6 -3.7017105441E+00 8.921E-07 0.051 +No.4 Exx outer loop. ACE timing: 0.005 (sec) +1 -3.7017105947E+00 1.412E-04 0.062 +2 -3.7017105691E+00 1.084E-04 0.058 +3 -3.7017105881E+00 2.057E-05 0.054 +4 -3.7017106030E+00 2.830E-06 0.054 +5 -3.7017106253E+00 3.080E-06 0.053 +6 -3.7017105801E+00 8.149E-07 0.052 Total number of SCF: 6 -Exx outer loop error: 4.1338643701e-06 +Exx outer loop error: 4.1295313223e-06 -No.5 Exx outer loop. ACE timing: 0.007 (sec) -1 -3.7017105504E+00 6.082E-05 0.060 -2 -3.7017105307E+00 4.441E-05 0.055 -3 -3.7017106033E+00 7.171E-06 0.054 -4 -3.7017106714E+00 1.751E-06 0.051 -5 -3.7017106864E+00 1.430E-06 0.053 -6 -3.7017105534E+00 4.631E-07 0.051 -Total number of SCF: 6 -Exx outer loop error: 1.2143880116e-06 +No.5 Exx outer loop. ACE timing: 0.005 (sec) +1 -3.7017107399E+00 6.120E-05 0.062 +2 -3.7017105336E+00 4.475E-05 0.055 +3 -3.7017105557E+00 4.295E-06 0.054 +4 -3.7017106553E+00 3.271E-06 0.053 +5 -3.7017105799E+00 1.236E-06 0.053 +6 -3.7017105728E+00 1.000E-06 0.051 +7 -3.7017106509E+00 4.493E-07 0.052 +Total number of SCF: 7 +Exx outer loop error: 1.2126487122e-06 -No.6 Exx outer loop. ACE timing: 0.008 (sec) -1 -3.7017105848E+00 2.895E-05 0.059 -2 -3.7017105811E+00 2.055E-05 0.054 -3 -3.7017105410E+00 1.292E-06 0.052 -4 -3.7017106597E+00 8.917E-07 0.053 +No.6 Exx outer loop. ACE timing: 0.006 (sec) +1 -3.7017106148E+00 2.900E-05 0.059 +2 -3.7017105878E+00 2.061E-05 0.054 +3 -3.7017105411E+00 1.641E-06 0.052 +4 -3.7017106473E+00 4.444E-07 0.052 Total number of SCF: 4 -Exx outer loop error: 3.7219279003e-07 +Exx outer loop error: 3.7391615332e-07 -No.7 Exx outer loop. ACE timing: 0.007 (sec) -1 -3.7017106481E+00 1.431E-05 0.060 -2 -3.7017106170E+00 1.005E-05 0.054 -3 -3.7017106012E+00 2.246E-07 0.051 +No.7 Exx outer loop. ACE timing: 0.005 (sec) +1 -3.7017107232E+00 1.419E-05 0.060 +2 -3.7017106194E+00 9.985E-06 0.054 +3 -3.7017105985E+00 3.663E-07 0.051 Total number of SCF: 3 -Exx outer loop error: 1.2626106255e-07 +Exx outer loop error: 1.2562545698e-07 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.7017103487E+00 (Ha/atom) -Total free energy : -7.4034206974E+00 (Ha) -Band structure energy : 2.8513743063E+00 (Ha) -Exchange correlation energy : -2.8882152119E+00 (Ha) +Free energy per atom : -3.7017103472E+00 (Ha/atom) +Total free energy : -7.4034206944E+00 (Ha) +Band structure energy : 2.8513743563E+00 (Ha) +Exchange correlation energy : -2.8882152061E+00 (Ha) Self and correction energy : -5.4114955386E+01 (Ha) --Entropy*kb*T : -1.8568068731E-10 (Ha) -Fermi level : 6.5919545260E-01 (Ha) -RMS force : 2.9332578000E-01 (Ha/Bohr) -Maximum force : 2.9332578000E-01 (Ha/Bohr) -Time for force calculation : 0.015 (sec) -Pressure : 3.8395845953E+02 (GPa) -Maximum stress : 4.5056319329E+02 (GPa) +-Entropy*kb*T : -1.8568067758E-10 (Ha) +Fermi level : 6.5919547492E-01 (Ha) +RMS force : 2.9332595527E-01 (Ha/Bohr) +Maximum force : 2.9332595527E-01 (Ha/Bohr) +Time for force calculation : 0.014 (sec) +Pressure : 3.8395840773E+02 (GPa) +Maximum stress : 4.5056313436E+02 (GPa) Time for stress calculation : 0.152 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 3.399 sec +Total walltime : 7.002 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/xc/exx_tests/Si2_kpt_PBE0/standard/Si2_kpt_PBE0.refstatic b/tests/xc/exx_tests/Si2_kpt_PBE0/standard/Si2_kpt_PBE0.refstatic index 0346775c..b81bb52a 100644 --- a/tests/xc/exx_tests/Si2_kpt_PBE0/standard/Si2_kpt_PBE0.refstatic +++ b/tests/xc/exx_tests/Si2_kpt_PBE0/standard/Si2_kpt_PBE0.refstatic @@ -4,11 +4,11 @@ Fractional coordinates of Si: 0.0000000000 0.0000000000 0.0000000000 0.2500000000 0.2500000000 0.2500000000 -Total free energy (Ha): -7.403420697397396E+00 +Total free energy (Ha): -7.403420694434764E+00 Atomic forces (Ha/Bohr): - 7.3433040124E-03 2.6982959824E-01 1.1479580573E-01 - -7.3433040124E-03 -2.6982959824E-01 -1.1479580573E-01 + 7.3432738239E-03 2.6982993720E-01 1.1479545878E-01 + -7.3432738239E-03 -2.6982993720E-01 -1.1479545878E-01 Stress (GPa): - -3.1973960901E+02 1.2747879487E+00 2.6409377845E+01 - 1.2747879487E+00 -4.5056319329E+02 -9.0879159620E+00 - 2.6409377845E+01 -9.0879159620E+00 -3.8157257629E+02 + -3.1973951538E+02 1.2748199865E+00 2.6409354340E+01 + 1.2748199865E+00 -4.5056313436E+02 -9.0879820514E+00 + 2.6409354340E+01 -9.0879820514E+00 -3.8157257346E+02