diff --git a/doc/compiled_docs/tutorial.pdf b/doc/compiled_docs/tutorial.pdf index ed915cfa1..cc841c3d5 100644 Binary files a/doc/compiled_docs/tutorial.pdf and b/doc/compiled_docs/tutorial.pdf differ diff --git a/doc/compiled_docs/user_guide.pdf b/doc/compiled_docs/user_guide.pdf index 8b176812f..05271c6e8 100644 Binary files a/doc/compiled_docs/user_guide.pdf and b/doc/compiled_docs/user_guide.pdf differ diff --git a/doc/tutorial/tutorial.tex b/doc/tutorial/tutorial.tex index e9386d474..057ddff1e 100644 --- a/doc/tutorial/tutorial.tex +++ b/doc/tutorial/tutorial.tex @@ -2689,12 +2689,12 @@ \subsection*{Further ideas} \end{enumerate} -\sectiontitle{25: Gallium Arsenide -- Nonlinear shift current} +\sectiontitle{25: Gallium Arsenide -- Shift- and jerk-currents} \begin{itemize} -\item Outline: \textit{Calculate the nonlinear shift current of inversion asymmetric fcc Gallium Arsenide. In preparation for this example it may be useful to read Ref. -\cite{ibanez-azpiroz_ab_2018} } +\item Outline: \textit{Calculate the nonlinear shift- and jerk-currents of inversion asymmetric fcc Gallium Arsenide. In preparation for this example it may be useful to read Ref. +\cite{ibanez-azpiroz_ab_2018}, \cite{ruiz-ArXiv2023} } @@ -2789,7 +2789,7 @@ \subsection*{Shift current $\sigma^{abc}$} Finally, \verb|sc_phase_conv| controls the phase convention used for the Bloch sums. \verb|sc_phase_conv=1| uses the so-called tight-binding convention, whereby the Wannier centres are included -into the phase, while \verb|sc_phase_conv=2| leaves the Wannier centres out of the phase. +into the phase, while \verb|sc_phase_conv=2| leaves the Wannier centres out of the phase. These two possible conventions are explained in Ref. \cite{pythtb}. Note that the overall shift-current spectrum does not depend on the chosen convention, but the individual terms that compose it do. @@ -2807,6 +2807,42 @@ \subsection*{Shift current $\sigma^{abc}$} gnuplot> plot 'GaAs-sc_xyz.dat' u 1:2 w l \end{verbatim} +\subsection*{Jerk current $\iota^{abcd}$} +The jerk-current tensor of GaAs has only three independent components that are finite, namely $\iota^{xxxx}, \iota^{xyyx}, \iota^{xxyy}$. For its computation, set +\begin{verbatim} +berry = true +berry_task = jc +\end{verbatim} +Like the shift-current, the jerk-current is a frequency-dependent quantity. +The frequency window and step is controlled by \verb|kubo_freq_min|, \verb|kubo_freq_max| and +\verb|kubo_freq_step|, as explained in the users guide. + +The jerk-current requires an integral over the Brillouin zone. The interpolated k-mesh is controlled by \verb|berry_kmesh|, +which has been set to +\begin{verbatim} +berry_kmesh = 100 100 100 + \end{verbatim} +We also need to input the value of the Fermi level in eV: +\begin{verbatim} +fermi_energy = [insert your value here] +\end{verbatim} + +Due to possible degeneracies involved in the calculation of the second band derivatives required to compute the jerk-current tensor components, one needs to consider a small broadening parameter to avoid numerical problems (see parameter $\eta$ in Eq. (1) of Ref. \cite{ruiz-ArXiv2023} and related discussion). +As in the case of the shift current, this parameter is controlled by \verb|sc_eta|. It is normally found that values between 0.01 eV and 0.1 eV +yield an stable spectrum. The default value is set to $0.04$ eV. + +On output, the program generates a set of 36 files named \verb|SEED-jc_****.dat|, +which correspond to the different tensor components of the jerk-current +(note that the 45 remaining components until totaling $3\times3\times3\times3=81$ +can be obtained from the 36 outputed by taking into account that $\iota^{abcd}$ is +symmetric under $a\leftrightarrow d$ and $b\leftrightarrow c$ index exchanges). +For plotting the finite jerk-current components of GaAs $\iota^{xxxx}, \iota^{xyyx}, \iota^{xyxy}$ (units of Am/V$^{3}$s$^{2}$), +\begin{verbatim} +myshell> gnuplot +gnuplot> plot 'GaAs-jc_xxxx.dat' u 1:2 w l +gnuplot> replot 'GaAs-jc_xyyx.dat' u 1:2 w l +gnuplot> replot 'GaAs-jc_xxyy.dat' u 1:2 w l +\end{verbatim} \sectiontitle{26: Gallium Arsenide -- Selective localization and constrained centres} @@ -3795,6 +3831,100 @@ \subsection*{Expansion coefficients} \end{itemize} +\sectiontitle{34: TaAs -- Injection-current tensor components} + +\begin{itemize} + +\item Outline: \textit{Calculate the nonlinear injection-current of TaAs. In preparation for this example it may be useful to read Ref. \cite{ruiz-ArXiv2023} } + + + +\item Directory: \verb|examples/example34/| + +\item Input files: + +\begin{itemize} + +\item[--] \verb|TaAs.scf| \textit{The {\tt PWSCF} input file for ground state calculation} +\item[--] \verb|TaAs.nscf| \textit{The {\tt PWSCF} input file to obtain Bloch states on a uniform grid} +\item[--] \verb|TaAs.pw2wan| \textit{The input file for} \verb|pw2wannier90| +\item[--] \verb|TaAs.win| \textit{The} \verb|wannier90| \textit{and} \verb|postw90| \textit{input file} + + +\end{itemize} + + +\begin{enumerate} + +\item Run {\tt PWSCF} to obtain the ground state of Tantalum Arsenide + +\verb|pw.x < TaAs.scf > scf.out| + + +\item Run {\tt PWSCF} to obtain the ground state of Tantalum Arsenide + +\verb|pw.x < TaAs.nscf > nscf.out| + +\item Run {\tt Wannier90} to generate a list of the required overlaps (written into the \verb|TaAs.nnkp| file) + +\verb|wannier90.x -pp TaAs| + + +\item Run {\tt pw2wannier90} to compute: + +\begin{itemize} +\item[--] The overlaps $\langle u_{n\bf{k}}|u_{n\bf{k+b}}\rangle$ between spinor +Bloch states (written in the \verb|TaAs.mmn| file) +\item[--] The projections for the starting guess (written in the \verb|TaAs.amn| file) + +\end{itemize} + + +\verb|pw2wannier90.x < TaAs.pw2wan > pw2wan.out| + +\item Run {\tt wannier90} to compute MLWFs + +\verb|wannier90.x TaAs| + +\item Run {\tt postw90} to compute expansion coefficients + +\verb|postw90.x TaAs| + + +\end{enumerate} + +\end{itemize} + +\subsection*{Injection current $\eta^{abc} = \eta^{abc}_S + \eta^{abc}_A$} +The injection-current tensor of TaAs has only one independent component that is finite, namely $\eta^{xzx}_A$. For its computation, set +\begin{verbatim} +berry = true +berry_task = ic +\end{verbatim} +Like the shift- or the jerk-current, the injection-current is a frequency-dependent quantity. +The frequency window and step is controlled by \verb|kubo_freq_min|, \verb|kubo_freq_max| and +\verb|kubo_freq_step|, as explained in the users guide. + +The injection-current requires an integral over the Brillouin zone. The interpolated k-mesh is controlled by \verb|berry_kmesh|, +which has been set to +\begin{verbatim} +berry_kmesh = 100 100 100 + \end{verbatim} +We also need to input the value of the Fermi level in eV: +\begin{verbatim} +fermi_energy = [insert your value here] +\end{verbatim} + +On output, the program generates a set of $18+9$ files named \verb|SEED-ic_S_***.dat| and \verb|SEED-ic_A_***.dat|, +which correspond to the different tensor components of the injection-current, which have been separated into symmetric ($S$) ($18$) and antisymmetric ($A$) ($9$) +parts with respect to the $b\leftrightarrow c$ index exchange. The symmetric part is completely real, can only be nonzero in materials exhibiting time-reversal symmetry beaking +and only provides current in presence of linearly polarized light. +The antisymmetric part is completely imaginary and only provides current in presence of circularly polarized light. +For plotting imaginary part of the finite injection-current component of TaAs $\eta^{xzx}_A$ (units of A/V$^{2}$s), +\begin{verbatim} +myshell> gnuplot +gnuplot> plot 'TaAs-ic_xzx.dat' u 1:2 w l +\end{verbatim} %\cleardoublepage diff --git a/doc/user_guide/berry.tex b/doc/user_guide/berry.tex index 9f8a86d6c..a68a4a8ff 100644 --- a/doc/user_guide/berry.tex +++ b/doc/user_guide/berry.tex @@ -389,6 +389,85 @@ \section{{\tt berry\_task=sc}: shift current} Please cite Ref.~\cite{ibanez-azpiroz_ab_2018} when publishing shift-current results using this method. +\section{{\tt berry\_task=ic}: injection current} + +The injection-current contribution to the second-order response +is characterized by a frequency-dependent third-rank tensor \cite{ruiz-ArXiv2023} +\begin{equation}\label{eq:injcurrent} +\begin{split} +\eta^{abc}(0;\omega,-\omega)=&-\frac{\pi e^3}{\hbar^2 \Omega_c N_k} +\sum_{\bm{k}} \sum_{n,m}(f_{n\bm{k}}-f_{m\bm{k}}) +\times +\Delta^a_{nm}(\bm{k})\left(r^b_{ nm}(\bm{k})r^c_{mn}(\bm{k})\right)\\ +&\times \delta(\omega_{mn\bm{k}}-\omega), +\end{split} +\end{equation} +where $a,b,c$ are spatial indexes +and $\omega_{mn\bm{k}}=(\epsilon_{n\bm{k}}-\epsilon_{m\bm{k}})/\hbar$. +The expression in Eq.~\ref{eq:injcurrent} involves +the dipole matrix element, defined in Eq. \eqref{eq:r} +and the difference between the band velocities +\begin{equation} + \label{eq:delta} + \Delta^a_{nm} = \frac{\partial}{\partial k^a} \omega_{nm\bm{k}}, +\end{equation} +which is calculated by using the scheme proposed in Ref. \cite{yates-prb07}. + +As in the case of the optical conductivity and the shift-current, a broadened delta function can be +applied in Eq.~\ref{eq:injcurrent} by means of the parameter +$\eta$ (see Eq.~\ref{eq:lorentzian}) using the keyword +{\tt[kubo\_]smr\_fixed\_en\_width}, and adaptive smearing can +be employed using the keyword {\tt [kubo\_]adpt\_smr}. + +The output files related to the injection-current take the form \verb|SEED-ic_S_***.dat| and \verb|SEED-ic_A_***.dat|. +The \verb|S| and \verb|A| labels denote the symmetric and antisymmetric parts of Eq. \eqref{eq:injcurrent} with respect to the $b\leftrightarrow c$ exchange, defined as +\begin{subequations} + \label{eq:inj_sym_asym_components} + \begin{align} + \eta^{abc}_S(\omega) & = \frac{1}{2}\left[\eta^{abc}(\omega) + \eta^{acb}(\omega)\right],\label{eq:inj_sym}\\ + \eta^{abc}_A(\omega) & = \frac{1}{2}\left[\eta^{abc}(\omega) - \eta^{acb}(\omega)\right].\label{eq:inj_asym} + \end{align} +\end{subequations} +The symmetric part is completely real and only nonvanishing in time-reversal lacking systems and the antisymmetric part is purely imaginary, as argued in \cite{ruiz-ArXiv2023}. + +Please cite Ref. \cite{ruiz-ArXiv2023} when publishing injection-current results using this method. + +\section{{\tt berry\_task=jc}: jerk current} + +The jerk-current contribution to the third-order response +is characterized by a frequency-dependent fourth-rank tensor \cite{ruiz-ArXiv2023} +\begin{equation}\label{eq:jerkcurrent} +\begin{split} +\iota^{abcd}(0;\omega,-\omega, 0)=&\frac{2\pi e^4}{\hbar^3 \Omega_c N_k} +\sum_{\bm{k}} \sum_{n,m}(f_{n\bm{k}}-f_{m\bm{k}}) +\times +\vartheta^{ad}_{nm}(\bm{k})\left(r^b_{ nm}(\bm{k})r^c_{mn}(\bm{k})\right)\\ +&\times \delta(\omega_{mn\bm{k}}-\omega), +\end{split} +\end{equation} +where $a,b,c, d$ are spatial indexes +and $\omega_{mn\bm{k}}=(\epsilon_{n\bm{k}}-\epsilon_{m\bm{k}})/\hbar$. +The expression in Eq.~\ref{eq:injcurrent} involves +the dipole matrix element, defined in Eq. \eqref{eq:r} +and the difference between the inverse effective masses +\begin{equation} + \label{eq:eff_mass} + \vartheta^{ad}_{nm} = \frac{\partial^2}{\partial k^a \partial k^d} \omega_{nm\bm{k}}, +\end{equation} +which is calculated by using the scheme proposed in Ref. \cite{yates-prb07}. +The jerk-current photoconductivity tensor $\iota^{abcd}$ in \eqref{eq:jerkcurrent} is symmetric under the $b\leftrightarrow c$ and $a\leftrightarrow d$ exchanges. + +As in the case of the optical conductivity, the shift-current and injection-current, a broadened delta function can be +applied in Eq.~\ref{eq:injcurrent} by means of the parameter +$\eta$ (see Eq.~\ref{eq:lorentzian}) using the keyword +{\tt[kubo\_]smr\_fixed\_en\_width}, and adaptive smearing can +be employed using the keyword {\tt [kubo\_]adpt\_smr}. + +The output files related to the jerk-current take the form \verb|SEED-jc_****.dat|. + +Please cite Ref. \cite{ruiz-ArXiv2023} when publishing jerk-current results using this method. + + \section{{\tt berry\_task=kdotp}: $k\cdot p$ coefficients} \label{sec:kdotp} diff --git a/doc/wannier90.bib b/doc/wannier90.bib index 9573e129b..b606aca53 100644 --- a/doc/wannier90.bib +++ b/doc/wannier90.bib @@ -743,3 +743,12 @@ @article{Lihm_shift_eta_2021 url = {https://link.aps.org/doi/10.1103/PhysRevB.103.247101} } +@article{ruiz-ArXiv2023, +author = {R. Puente{-}Uriona, {\'A}lvaro and S. Tsirkin, Stepan and Souza, Ivo and Iba\~nez{-}Azpiroz, Julen}, +title = "{\textit{Ab initio} study of the nonlinear optical properties and d.c. photocurrent of the Weyl semimetal TaIrTe$_4$}", +journal = {ArXiv e-prints}, +eprint = {2302.03090}, +year = {2023}, +url = {https://doi.org/10.48550/arXiv.2302.03090}, +} + diff --git a/examples/example34/TaAs.nscf b/examples/example34/TaAs.nscf new file mode 100644 index 000000000..a8083df2e --- /dev/null +++ b/examples/example34/TaAs.nscf @@ -0,0 +1,555 @@ +&CONTROL + calculation = 'nscf', + verbosity = 'high', + restart_mode = 'from_scratch', + prefix = 'TaAs', + tstress = .true., + tprnfor = .true., + pseudo_dir = '../../pseudo/', + outdir = './', + wf_collect = .true., +/ +&SYSTEM + ibrav = 0, + celldm(1) = 3.2456043854, + nat = 4, + ntyp = 2, + ecutwfc = 60.0, + occupations = 'smearing', + smearing = gaussian, + degauss = 0.01d0 + noncolin = .true., + lspinorb = .true., + nbnd = 120, +/ +&ELECTRONS + diagonalization = 'david', + 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ibrav = 0, + celldm(1) = 3.2456043854, + nat = 4, + ntyp = 2, + ecutwfc = 60.0, + occupations = 'tetrahedra_opt', + noncolin = .true., + lspinorb = .true., +/ +&ELECTRONS + diagonalization = 'david', + mixing_mode = 'plain', + conv_thr = 1.0d-10, +/ +ATOMIC_SPECIES + Ta 180.95 Ta.rel-pbe-spn-kjpaw_psl.0.2.UPF + As 74.922 As.rel-pbe-n-kjpaw_psl.0.2.UPF +CELL_PARAMETERS {alat} + -1.000000000 1.000000000 3.388937409 + 1.000000000 -1.000000000 3.388937409 + 1.000000000 1.000000000 3.388937409 +ATOMIC_POSITIONS {crystal} +Ta 0.000000000 0.000000000 0.000000000 +Ta 0.250000000 0.750000000 0.500000000 +As 0.417000000 0.417000000 0.000000000 +As 0.667000000 0.167000000 0.500000000 +K_POINTS automatic + 8 8 8 0 0 0 \ No newline at end of file diff --git a/examples/example34/TaAs.win b/examples/example34/TaAs.win new file mode 100644 index 000000000..ff2c0aec7 --- /dev/null +++ b/examples/example34/TaAs.win @@ -0,0 +1,579 @@ +#BERRY +############### +berry = true +berry_task = ic +berry_kmesh = 100 100 100 +fermi_energy = 15.3471 + +kubo_freq_min = 0.0 +kubo_freq_max = 3.0 +kubo_freq_step = 0.01 + +#WANNIER90 +############### +num_bands = 48 +num_wann = 32 + +num_iter = 5000 +num_print_cycles = 50 + +dis_win_max = 28.0d0 +dis_froz_max = 19.7d0 +dis_froz_min = 7.8d0 +dis_num_iter = 10000 +dis_mix_ratio = 0.5d0 + +spinors = T +#restart = plot + +bands_plot : true +bands_num_points : 26 +bands_plot_format : gnuplot +exclude_bands : 1-20,69-120 + +begin unit_cell_cart +bohr + -3.2456043854 3.2456043854 10.9991501165 + 3.2456043854 -3.2456043854 10.9991501165 + 3.2456043854 3.2456043854 10.99915011655 +end unit_cell_cart + +begin atoms_frac +Ta 0.000000000 0.000000000 0.000000000 +Ta 0.250000000 0.750000000 0.500000000 +As 0.417000000 0.417000000 0.000000000 +As 0.667000000 0.167000000 0.500000000 +end atoms_frac + +mp_grid = 8 8 8 + +begin kpoint_path + G 0.0000000000 0.0000000000 0.0000000000 E -0.2717391304 0.2717391304 -0.2717391304 + E -0.2717391304 0.2717391304 -0.2717391304 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Dal Corso v.5.0.2 svn rev. 9415 +Author: ADC +Generation date: 11Sep2012 +Pseudopotential type: PAW +Element: Ta +Functional: SLA PW PBX PBC + +Suggested minimum cutoff for wavefunctions: 53. Ry +Suggested minimum cutoff for charge density: 402. Ry +The Pseudo was generated with a Fully-Relativistic Calculation +Local Potential by smoothing AE potential with Bessel fncs, cutoff radius: 2.3000 +Pseudopotential contains additional information for spin-orbit calculations. + +Valence configuration: +nl pn l occ Rcut Rcut US E pseu +5S 1 0 2.00 1.400 1.600 -5.324095 +6S 2 0 2.00 1.100 1.600 -0.393159 +5P 2 1 2.00 1.500 1.600 -3.330626 +5P 2 1 4.00 1.500 1.600 -2.689244 +6P 3 1 0.00 1.300 1.600 -0.122424 +6P 3 1 0.00 1.300 1.600 -0.091276 +5D 3 2 3.00 1.700 1.900 -0.274726 +5D 3 2 0.00 1.700 1.900 -0.232738 +Generation configuration: +5S 1 0 2.00 1.400 1.600 -5.324097 +6S 2 0 2.00 1.100 1.600 -0.393159 +5P 2 1 2.00 1.500 1.600 -3.330627 +5P 2 1 4.00 1.500 1.600 -2.689246 +6P 3 1 0.00 1.300 1.600 -0.122427 +6P 3 1 0.00 1.300 1.600 -0.091276 +5D 3 2 3.00 1.700 1.900 -0.274728 +5D 3 2 0.00 1.700 1.900 -0.232737 +5D 3 2 -2.00 1.700 1.900 0.300000 +5D 3 2 0.00 1.700 1.900 0.300000 + +Pseudization used: troullier-martins + +title='Ta', 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+-3.323907530347233E-001 -3.282617287865365E-001 -3.241839961013283E-001 -3.201569178250680E-001 +-3.161798647185802E-001 -3.122522153592296E-001 -3.083733560438089E-001 -3.045426806926624E-001 +-3.007595907549708E-001 -2.970234951152332E-001 -2.933338100009079E-001 -2.896899588911860E-001 +-2.860913724269213E-001 -2.825374883216555E-001 -2.790277512737652E-001 -2.755616128796997E-001 +-2.721385315482791E-001 -2.687579724160851E-001 -2.654194072638729E-001 -2.621223144340447E-001 +-2.588661787491395E-001 + + + \ No newline at end of file diff --git a/src/postw90/berry.F90 b/src/postw90/berry.F90 index 6c36db7da..dd17e988b 100644 --- a/src/postw90/berry.F90 +++ b/src/postw90/berry.F90 @@ -30,6 +30,7 @@ module w90_berry !! * QZYZ18 = PRB 98, 214402 (2018) (spin Hall conductivity - SHC) !! * RPS19 = PRB 99, 235113 (2019) (spin Hall conductivity - SHC) !! * IAdJS19 = arXiv:1910.06172 (2019) (quasi-degenerate k.p) + !! * PTSIA23 = arXiv:2302.03090 (2023) (jerk and injeciton currents) ! --------------------------------------------------------------- ! ! * Undocumented, works for limited purposes only: @@ -177,6 +178,12 @@ subroutine berry_main(pw90_berry, dis_manifold, fermi_energy_list, kmesh_info, k ! shift current real(kind=dp), allocatable :: sc_k_list(:, :, :) real(kind=dp), allocatable :: sc_list(:, :, :) + ! injection current + complex(kind=dp), allocatable :: ic_k_list(:, :, :, :) + complex(kind=dp), allocatable :: ic_list(:, :, :, :) + ! jerk current + complex(kind=dp), allocatable :: jc_k_list(:, :, :) + complex(kind=dp), allocatable :: jc_list(:, :, :) ! kdotp complex(kind=dp), allocatable :: kdotp(:, :, :, :, :) ! Complex optical conductivity, dividided into Hermitean and @@ -209,13 +216,14 @@ subroutine berry_main(pw90_berry, dis_manifold, fermi_energy_list, kmesh_info, k real(kind=dp) :: cell_volume real(kind=dp) :: kweight, kweight_adpt, kpt(3), db1, db2, db3, fac, rdum, vdum(3) - integer :: n, i, j, k, jk, ikpt, if, ierr, loop_x, loop_y, loop_z, kdotp_nbands + integer :: n, i, j, k, l, jk, il, ikpt, if, ierr, loop_x, loop_y, loop_z, kdotp_nbands integer :: loop_xyz, loop_adpt, adpt_counter_list(fermi_n), ifreq, file_unit integer :: my_node_id, num_nodes character(len=120) :: file_name - logical :: eval_ahc, eval_morb, eval_kubo, not_scannable, eval_sc, eval_shc, eval_kdotp + logical :: eval_ahc, eval_morb, eval_kubo, not_scannable, eval_sc, eval_shc, eval_kdotp, & + eval_ic, eval_jc logical :: ladpt_kmesh logical :: ladpt(fermi_n) @@ -247,6 +255,8 @@ subroutine berry_main(pw90_berry, dis_manifold, fermi_energy_list, kmesh_info, k eval_morb = .false. eval_kubo = .false. eval_sc = .false. + eval_ic = .false. + eval_jc = .false. eval_shc = .false. eval_kdotp = .false. @@ -254,6 +264,8 @@ subroutine berry_main(pw90_berry, dis_manifold, fermi_energy_list, kmesh_info, k if (index(pw90_berry%task, 'morb') > 0) eval_morb = .true. if (index(pw90_berry%task, 'kubo') > 0) eval_kubo = .true. if (index(pw90_berry%task, 'sc') > 0) eval_sc = .true. + if (index(pw90_berry%task, 'ic') > 0) eval_ic = .true. + if (index(pw90_berry%task, 'jc') > 0) eval_jc = .true. if (index(pw90_berry%task, 'shc') > 0) eval_shc = .true. if (index(pw90_berry%task, 'kdotp') > 0) eval_kdotp = .true. @@ -365,6 +377,40 @@ subroutine berry_main(pw90_berry, dis_manifold, fermi_energy_list, kmesh_info, k sc_list = 0.0_dp endif + if (eval_ic) then + call get_HH_R(dis_manifold, kpt_latt, print_output, wigner_seitz, HH_R, u_matrix, v_matrix, & + eigval, real_lattice, scissors_shift, num_bands, num_kpts, num_wann, & + num_valence_bands, effective_model, have_disentangled, seedname, stdout, & + timer, error, comm) + if (allocated(error)) return + call get_AA_R(pw90_berry, dis_manifold, kmesh_info, kpt_latt, print_output, AA_R, HH_R, & + v_matrix, eigval, wigner_seitz%irvec, wigner_seitz%nrpts, num_bands, num_kpts, & + num_wann, effective_model, have_disentangled, seedname, stdout, timer, error, & + comm) + if (allocated(error)) return + allocate (ic_k_list(3, 3, 3, pw90_berry%kubo_nfreq)) + allocate (ic_list(3, 3, 3, pw90_berry%kubo_nfreq)) + ic_k_list = cmplx_0 + ic_list = cmplx_0 + endif + + if (eval_jc) then + call get_HH_R(dis_manifold, kpt_latt, print_output, wigner_seitz, HH_R, u_matrix, v_matrix, & + eigval, real_lattice, scissors_shift, num_bands, num_kpts, num_wann, & + num_valence_bands, effective_model, have_disentangled, seedname, stdout, & + timer, error, comm) + if (allocated(error)) return + call get_AA_R(pw90_berry, dis_manifold, kmesh_info, kpt_latt, print_output, AA_R, HH_R, & + v_matrix, eigval, wigner_seitz%irvec, wigner_seitz%nrpts, num_bands, num_kpts, & + num_wann, effective_model, have_disentangled, seedname, stdout, timer, error, & + comm) + if (allocated(error)) return + allocate (jc_k_list(6, 6, pw90_berry%kubo_nfreq)) + allocate (jc_list(6, 6, pw90_berry%kubo_nfreq)) + jc_k_list = cmplx_0 + jc_list = cmplx_0 + endif + if (eval_shc) then call get_HH_R(dis_manifold, kpt_latt, print_output, wigner_seitz, HH_R, u_matrix, v_matrix, & @@ -455,6 +501,12 @@ subroutine berry_main(pw90_berry, dis_manifold, fermi_energy_list, kmesh_info, k if (eval_sc) write (stdout, '(/,3x,a)') & '* Shift current' + if (eval_ic) write (stdout, '(/,3x,a)') & + '* Injection current' + + if (eval_jc) write (stdout, '(/,3x,a)') & + '* Jerk current' + if (eval_shc) then write (stdout, '(/,3x,a)') '* Spin Hall Conductivity' if (index(pw90_spin_hall%method, 'qiao') > 0) then @@ -662,6 +714,28 @@ subroutine berry_main(pw90_berry, dis_manifold, fermi_energy_list, kmesh_info, k sc_list = sc_list + sc_k_list*kweight end if + if (eval_ic) then + call berry_get_ic_klist(pw90_berry, dis_manifold, fermi_energy_list, kpt_latt, & + ws_region, print_output, pw90_band_deriv_degen, wannier_data, & + ws_distance, wigner_seitz, AA_R, HH_R, u_matrix, v_matrix, eigval, & + kpt, real_lattice, ic_k_list, mp_grid, scissors_shift, num_bands, & + num_kpts, num_wann, num_valence_bands, effective_model, & + have_disentangled, seedname, stdout, timer, error, comm) + if (allocated(error)) return + ic_list = ic_list + ic_k_list*kweight + end if + + if (eval_jc) then + call berry_get_jc_klist(pw90_berry, dis_manifold, fermi_energy_list, kpt_latt, & + ws_region, print_output, pw90_band_deriv_degen, wannier_data, & + ws_distance, wigner_seitz, AA_R, HH_R, u_matrix, v_matrix, eigval, & + kpt, real_lattice, jc_k_list, mp_grid, scissors_shift, num_bands, & + num_kpts, num_wann, num_valence_bands, effective_model, & + have_disentangled, seedname, stdout, timer, error, comm) + if (allocated(error)) return + jc_list = jc_list + jc_k_list*kweight + end if + ! ***END COPY OF CODE BLOCK 1*** if (eval_shc) then @@ -870,6 +944,28 @@ subroutine berry_main(pw90_berry, dis_manifold, fermi_energy_list, kmesh_info, k sc_list = sc_list + sc_k_list*kweight end if + if (eval_ic) then + call berry_get_ic_klist(pw90_berry, dis_manifold, fermi_energy_list, kpt_latt, & + ws_region, print_output, pw90_band_deriv_degen, wannier_data, & + ws_distance, wigner_seitz, AA_R, HH_R, u_matrix, v_matrix, eigval, & + kpt, real_lattice, ic_k_list, mp_grid, scissors_shift, num_bands, & + num_kpts, num_wann, num_valence_bands, effective_model, & + have_disentangled, seedname, stdout, timer, error, comm) + if (allocated(error)) return + ic_list = ic_list + ic_k_list*kweight + end if + + if (eval_jc) then + call berry_get_jc_klist(pw90_berry, dis_manifold, fermi_energy_list, kpt_latt, & + ws_region, print_output, pw90_band_deriv_degen, wannier_data, & + ws_distance, wigner_seitz, AA_R, HH_R, u_matrix, v_matrix, eigval, & + kpt, real_lattice, jc_k_list, mp_grid, scissors_shift, num_bands, & + num_kpts, num_wann, num_valence_bands, effective_model, & + have_disentangled, seedname, stdout, timer, error, comm) + if (allocated(error)) return + jc_list = jc_list + jc_k_list*kweight + end if + ! ***END CODE BLOCK 1*** if (eval_shc) then @@ -994,6 +1090,16 @@ subroutine berry_main(pw90_berry, dis_manifold, fermi_energy_list, kmesh_info, k if (allocated(error)) return end if + if (eval_ic) then + call comms_reduce(ic_list(1, 1, 1, 1), 3*3*3*pw90_berry%kubo_nfreq, 'SUM', error, comm) + if (allocated(error)) return + end if + + if (eval_jc) then + call comms_reduce(jc_list(1, 1, 1), 6*6*pw90_berry%kubo_nfreq, 'SUM', error, comm) + if (allocated(error)) return + end if + if (eval_shc) then if (pw90_spin_hall%freq_scan) then call comms_reduce(shc_freq(1), pw90_berry%kubo_nfreq, 'SUM', error, comm) @@ -1443,6 +1549,135 @@ subroutine berry_main(pw90_berry, dis_manifold, fermi_energy_list, kmesh_info, k endif + if (eval_ic) then + ! -----------------------------! + ! Injection current + ! -----------------------------! + + ! -------------------------------------------------------------------- + ! At this point jc_list contains + ! + ! (1/N) sum_k r_^{b}_{mn}r^{c}_{nm}*(\partial_{a}eps_{nm})*\delta(w_{nm}-w), + ! + ! an approximation to + ! + ! V_c int dk/(2.pi)^3 r_^{b}_{mn}r^{c}_{nm}*(\partial_{a}eps_{nm})*\delta(w_{nm}-w) + ! + ! (V_c is the cell volume). We want + ! + ! nu_{abc}=(-pi.e^3/(hbar^2)) int dk/(2.pi)^3 [r_^{b}_{mn}r^{c}_{nm}*(\partial_{a}w_{nm})*\delta(w_{nm}-w)]. + ! -------------------------------------------------------------------- + ! We have to: + ! i) Divide by V_c, so the integrand will be adimensional. + ! ii) Multiply by -pi.e^3/(hbar^2). This gets the result on Amperes/Volt^2 Second. + + fac = (-1.0_dp)*pi*physics%elem_charge_SI**3/(physics%hbar_SI**(2)*cell_volume) + write (stdout, '(/,1x,a)') & + '----------------------------------------------------------' + write (stdout, '(1x,a)') & + 'Output data files related to injection current: ' + write (stdout, '(1x,a)') & + '----------------------------------------------------------' + + do i = 1, 3 + !We separate into the symmetric and antisymetric parts with respect to the b <-> c exchange. + !The symmetric part is completely real and the antisymmetric one completely imaginary, + !as argued in PTSIA23. + + do jk = 1, 6 + j = alpha_S(jk) + k = beta_S(jk) + + file_name = trim(seedname)//'-ic_S_'// & + achar(119 + i)//achar(119 + j)//achar(119 + k)//'.dat' + file_name = trim(file_name) + file_unit = io_file_unit() + write (stdout, '(/,3x,a)') '* '//file_name + open (file_unit, FILE=file_name, STATUS='UNKNOWN', FORM='FORMATTED') + do ifreq = 1, pw90_berry%kubo_nfreq + write (file_unit, '(2E18.8E3)') real(pw90_berry%kubo_freq_list(ifreq), dp), & + 0.5_dp*fac*real(ic_list(i, j, k, ifreq) + ic_list(i, k, j, ifreq), dp) + enddo + close (file_unit) + enddo + + do jk = 1, 3 + j = alpha_A(jk) + k = beta_A(jk) + + file_name = trim(seedname)//'-ic_A_'// & + achar(119 + i)//achar(119 + j)//achar(119 + k)//'.dat' + file_name = trim(file_name) + file_unit = io_file_unit() + write (stdout, '(/,3x,a)') '* '//file_name + open (file_unit, FILE=file_name, STATUS='UNKNOWN', FORM='FORMATTED') + do ifreq = 1, pw90_berry%kubo_nfreq + write (file_unit, '(2E18.8E3)') real(pw90_berry%kubo_freq_list(ifreq), dp), & + 0.5_dp*fac*aimag(ic_list(i, j, k, ifreq) - ic_list(i, k, j, ifreq)) + enddo + close (file_unit) + enddo + + enddo + + endif + + if (eval_jc) then + ! -----------------------------! + ! Jerk current + ! -----------------------------! + + ! -------------------------------------------------------------------- + ! At this point jc_list contains + ! + ! (1/N) sum_k r_^{b}_{mn}r^{c}_{nm}*(\partial^2_{ad}w_{nm})*\delta(w_{nm}-w), + ! + ! an approximation to + ! + ! V_c int dk/(2.pi)^3 r_^{b}_{mn}r^{c}_{nm}*(\partial^2_{ad}w_{nm})*\delta(w_{nm}-w) + ! + ! (V_c is the cell volume). We want + ! + ! iota_{abcd}=(2*pi.e^4/(hbar^3)) int dk/(2.pi)^3 [r_^{b}_{mn}r^{c}_{nm}*(\partial^2_{ad}w_{nm})*\delta(w_{nm}-w)]. + ! -------------------------------------------------------------------- + ! We have to: + ! i) Divide by V_c, so the integrand will be in units of Angstroms. + ! ii) Multiply by 10^{-10} to pass from Angstrom to Meter. + ! iii) Multiply by 2*pi.e^4/(hbar^3)=3.53*10^{27}Amperes/(Seconds^2 Volts^3) to obtain the results in Amperes*Meter/(Seconds^2 Volts^3). + + fac = (1.0E-10_dp)*2*pi*physics%elem_charge_SI**4/(physics%hbar_SI**(3)*cell_volume) + write (stdout, '(/,1x,a)') & + '----------------------------------------------------------' + write (stdout, '(1x,a)') & + 'Output data files related to jerk current: ' + write (stdout, '(1x,a)') & + 'Factor to convert from Angstrom^4 to Amperes*Meter/(Volt^3*Sec^2):' + write (stdout, fmt="(2E18.8E3)") fac + write (stdout, '(1x,a)') & + '----------------------------------------------------------' + + do il = 1, 6 + i = alpha_S(il) + l = beta_S(il) + do jk = 1, 6 + j = alpha_S(jk) + k = beta_S(jk) + file_name = trim(seedname)//'-jc_'// & + achar(119 + i)//achar(119 + j)//achar(119 + k)//achar(119 + l)//'.dat' + file_name = trim(file_name) + file_unit = io_file_unit() + write (stdout, '(/,3x,a)') '* '//file_name + open (file_unit, FILE=file_name, STATUS='UNKNOWN', FORM='FORMATTED') + do ifreq = 1, pw90_berry%kubo_nfreq + write (file_unit, '(2E18.8E3)') real(pw90_berry%kubo_freq_list(ifreq), dp), & + fac*real(jc_list(il, jk, ifreq), dp) + enddo + close (file_unit) + enddo + enddo + + endif + ! -----------------------! ! Spin Hall conductivity ! ! -----------------------! @@ -2139,6 +2374,192 @@ subroutine berry_get_kubo_k(pw90_berry, dis_manifold, fermi_energy_list, kpt_lat end subroutine berry_get_kubo_k + subroutine berry_get_ic_klist(pw90_berry, dis_manifold, fermi_energy_list, kpt_latt, & + ws_region, print_output, pw90_band_deriv_degen, wannier_data, & + ws_distance, wigner_seitz, AA_R, HH_R, u_matrix, v_matrix, eigval, & + kpt, real_lattice, ic_k_list, mp_grid, scissors_shift, num_bands, & + num_kpts, num_wann, num_valence_bands, effective_model, & + have_disentangled, seedname, stdout, timer, error, comm) + + use w90_constants, only: dp, cmplx_0, cmplx_i + use w90_utility, only: utility_diagonalize, utility_w0gauss_vec, & + utility_rotate, utility_recip_lattice_base + use w90_postw90_common, only: pw90common_fourier_R_to_k_new_second_d, & + pw90common_fourier_R_to_k_vec_dadb, & + pw90common_get_occ, & + pw90common_kmesh_spacing + use w90_wan_ham, only: wham_get_eig_deleig, & + wham_get_D_h_P_value, & + wham_get_deleig_a_b + use w90_comms, only: w90comm_type + use w90_types, only: print_output_type, wannier_data_type, & + dis_manifold_type, kmesh_info_type, & + ws_region_type, ws_distance_type, timer_list_type + use w90_postw90_types, only: pw90_berry_mod_type, pw90_band_deriv_degen_type, & + wigner_seitz_type + + implicit none + ! Arguments + ! + type(pw90_berry_mod_type), intent(in) :: pw90_berry + type(dis_manifold_type), intent(in) :: dis_manifold + type(pw90_band_deriv_degen_type), intent(in) :: pw90_band_deriv_degen + type(print_output_type), intent(in) :: print_output + type(ws_region_type), intent(in) :: ws_region + type(w90comm_type), intent(in) :: comm + type(wannier_data_type), intent(in) :: wannier_data + type(wigner_seitz_type), intent(inout) :: wigner_seitz + type(ws_distance_type), intent(inout) :: ws_distance + type(timer_list_type), intent(inout) :: timer + type(w90_error_type), allocatable, intent(out) :: error + + integer, intent(in) :: num_wann, num_bands, num_kpts, & + num_valence_bands, stdout, mp_grid(3) + character(len=50), intent(in) :: seedname + logical, intent(in) :: have_disentangled, effective_model + real(kind=dp), intent(in) :: kpt(3), real_lattice(3, 3), & + scissors_shift, eigval(:, :), & + kpt_latt(:, :) + real(kind=dp), allocatable, intent(in) :: fermi_energy_list(:) + complex(kind=dp), intent(out) :: ic_k_list(:, :, :, :) + complex(kind=dp), intent(in) :: u_matrix(:, :, :), v_matrix(:, :, :) + complex(kind=dp), allocatable, intent(inout) :: AA_R(:, :, :, :) ! <0n|r|Rm> + complex(kind=dp), allocatable, intent(inout) :: HH_R(:, :, :) ! <0n|r|Rm> + + !LOCALS + complex(kind=dp), allocatable :: UU(:, :), AA(:, :, :), & + r_pos(:, :, :), HH(:, :), & + HH_da(:, :, :), D_h(:, :, :) + real(kind=dp), allocatable :: eig(:), eig_da(:, :), & + occ(:) + real(kind=dp) :: recip_lattice(3, 3), volume, & + wmin, wmax, wstep, occ_fac, & + omega(pw90_berry%kubo_nfreq), delta(pw90_berry%kubo_nfreq), & + eta_smr, Delta_k, vdum(3), joint_level_spacing + integer :: a, b, c, i, n, m, iend, istart + + allocate (UU(num_wann, num_wann)) + allocate (AA(num_wann, num_wann, 3)) + allocate (r_pos(num_wann, num_wann, 3)) + allocate (HH_da(num_wann, num_wann, 3)) + allocate (HH(num_wann, num_wann)) + allocate (D_h(num_wann, num_wann, 3)) + allocate (eig(num_wann)) + allocate (eig_da(num_wann, 3)) + allocate (occ(num_wann)) + + !Get Hamiltonian matrix, bands, its derivatives, D_h and UU. + + call pw90common_fourier_R_to_k_new_second_d(kpt, HH_R, num_wann, ws_region, wannier_data, & + real_lattice, mp_grid, ws_distance, & + wigner_seitz, error, comm, & + OO=HH, & + OO_da=HH_da(:, :, :)) + if (allocated(error)) return + + call wham_get_eig_deleig(dis_manifold, kpt_latt, pw90_band_deriv_degen, ws_region, & + print_output, wannier_data, ws_distance, wigner_seitz, HH_da, HH, & + HH_R, u_matrix, UU, v_matrix, eig_da, eig, eigval, kpt, & + real_lattice, scissors_shift, mp_grid, num_bands, num_kpts, & + num_wann, num_valence_bands, effective_model, have_disentangled, & + seedname, stdout, timer, error, comm) + if (allocated(error)) return + + call wham_get_D_h_P_value(pw90_berry, HH_da, D_h, UU, eig, num_wann) + + !Get Berry connection AA. + call pw90common_fourier_R_to_k_vec_dadb(ws_region, wannier_data, ws_distance, & + wigner_seitz, AA_R, kpt, real_lattice, mp_grid, & + num_wann, error, comm, OO_da=AA) + if (allocated(error)) return + !Obtain the position operator matrix elements in the Hamiltonian basis. + !See Eq. (25) WYSV06. + do i = 1, 3 + r_pos(:, :, i) = utility_rotate(AA(:, :, i), UU, num_wann) + cmplx_i*D_h(:, :, i) + enddo + + !Get electronic occupations + call pw90common_get_occ(fermi_energy_list(1), eig, occ, num_wann) + + !Calculate k-spacing in case of adaptive smearing. + call utility_recip_lattice_base(real_lattice, recip_lattice, volume) + if (pw90_berry%kubo_smearing%use_adaptive) Delta_k = pw90common_kmesh_spacing(pw90_berry%kmesh%mesh, recip_lattice) + + !Setup for frequency-related quantities. + omega = real(pw90_berry%kubo_freq_list(:), dp) + wmin = omega(1) + wmax = omega(pw90_berry%kubo_nfreq) + wstep = omega(2) - omega(1) + + !Initialize ic_k_list. + ic_k_list = cmplx_0 + + !Loop on every spatial index. + do a = 1, 3 + + do b = 1, 3 + + do c = 1, 3 + + !Loop on bands. + do n = 1, num_wann + do m = 1, num_wann + + !Cycle diagonal matrix elements and bands above the maximum. + if (n == m) cycle + if (eig(m) > pw90_berry%kubo_eigval_max .or. eig(n) > pw90_berry%kubo_eigval_max) cycle + !Setup T=0 occupation factors. + occ_fac = (occ(n) - occ(m)) + if (abs(occ_fac) < 1e-10) cycle + + !Set delta function smearing. + if (pw90_berry%kubo_smearing%use_adaptive) then + vdum(:) = eig_da(m, :) - eig_da(n, :) + joint_level_spacing = sqrt(dot_product(vdum(:), vdum(:)))*Delta_k + eta_smr = min(joint_level_spacing*pw90_berry%kubo_smearing%adaptive_prefactor, & + pw90_berry%kubo_smearing%adaptive_max_width) + else + eta_smr = pw90_berry%kubo_smearing%fixed_width + endif + + !Restrict to energy window spanning [-sc_w_thr*eta_smr,+sc_w_thr*eta_smr]. + !Outside this range, the two delta functions are virtually zero. + if (((eig(n) - eig(m) + pw90_berry%sc_w_thr*eta_smr < wmin) .or. & + (eig(n) - eig(m) - pw90_berry%sc_w_thr*eta_smr > wmax)) .and. & + ((eig(m) - eig(n) + pw90_berry%sc_w_thr*eta_smr < wmin) .or. & + (eig(m) - eig(n) - pw90_berry%sc_w_thr*eta_smr > wmax))) cycle + + !Compute delta(E_nm-w), + !choose energy window spanning [-sc_w_thr*eta_smr,+sc_w_thr*eta_smr]. + istart = max(int((eig(n) - eig(m) - pw90_berry%sc_w_thr*eta_smr - wmin)/wstep + 1), 1) + iend = min(int((eig(n) - eig(m) + pw90_berry%sc_w_thr*eta_smr - wmin)/wstep + 1), pw90_berry%kubo_nfreq) + + !Multiply matrix elements with delta function for the relevant frequencies. + delta = 0.0_dp + if (istart <= iend) then + + delta(istart:iend) = & + utility_w0gauss_vec((eig(m) - eig(n) + omega(istart:iend)) & + /eta_smr, pw90_berry%kubo_smearing%type_index, error, comm)/eta_smr + if (allocated(error)) return + + do i = 1, pw90_berry%kubo_nfreq + !Compute the integrand of Eq. (8) of PTSIA23. + ic_k_list(a, b, c, i) = ic_k_list(a, b, c, i) + & + (eig_da(m, a) - eig_da(n, a))*r_pos(n, m, b)*r_pos(m, n, c)*occ_fac*delta(i) + enddo + + endif + + enddo!m + enddo!n + + enddo!c + enddo!b + enddo!a + + end subroutine berry_get_ic_klist + subroutine berry_get_sc_klist(pw90_berry, dis_manifold, fermi_energy_list, kmesh_info, kpt_latt, & ws_region, print_output, pw90_band_deriv_degen, wannier_data, & ws_distance, wigner_seitz, AA_R, HH_R, u_matrix, v_matrix, eigval, & @@ -2457,6 +2878,225 @@ subroutine berry_get_sc_klist(pw90_berry, dis_manifold, fermi_energy_list, kmesh end subroutine berry_get_sc_klist + subroutine berry_get_jc_klist(pw90_berry, dis_manifold, fermi_energy_list, kpt_latt, & + ws_region, print_output, pw90_band_deriv_degen, wannier_data, & + ws_distance, wigner_seitz, AA_R, HH_R, u_matrix, v_matrix, eigval, & + kpt, real_lattice, jc_k_list, mp_grid, scissors_shift, num_bands, & + num_kpts, num_wann, num_valence_bands, effective_model, & + have_disentangled, seedname, stdout, timer, error, comm) + + use w90_constants, only: dp, cmplx_0, cmplx_i + use w90_utility, only: utility_diagonalize, utility_w0gauss_vec, & + utility_rotate, utility_recip_lattice_base + use w90_postw90_common, only: pw90common_fourier_R_to_k_new_second_d, & + pw90common_fourier_R_to_k_vec_dadb, & + pw90common_get_occ, & + pw90common_kmesh_spacing + use w90_wan_ham, only: wham_get_eig_deleig, & + wham_get_D_h_P_value, & + wham_get_deleig_a_b + use w90_comms, only: w90comm_type + use w90_types, only: print_output_type, wannier_data_type, & + dis_manifold_type, kmesh_info_type, & + ws_region_type, ws_distance_type, & + timer_list_type + use w90_postw90_types, only: pw90_berry_mod_type, pw90_band_deriv_degen_type, & + wigner_seitz_type + + implicit none + ! Arguments + ! + type(pw90_berry_mod_type), intent(in) :: pw90_berry + type(dis_manifold_type), intent(in) :: dis_manifold + type(pw90_band_deriv_degen_type), intent(in) :: pw90_band_deriv_degen + type(print_output_type), intent(in) :: print_output + type(ws_region_type), intent(in) :: ws_region + type(w90comm_type), intent(in) :: comm + type(wannier_data_type), intent(in) :: wannier_data + type(wigner_seitz_type), intent(inout) :: wigner_seitz + type(ws_distance_type), intent(inout) :: ws_distance + type(timer_list_type), intent(inout) :: timer + type(w90_error_type), allocatable, intent(out) :: error + + integer, intent(in) :: num_wann, num_bands, & + num_kpts, num_valence_bands, & + mp_grid(3), stdout + + real(kind=dp), intent(in) :: kpt(3), real_lattice(3, 3), & + kpt_latt(:, :), eigval(:, :), & + scissors_shift + complex(kind=dp), intent(out) :: jc_k_list(:, :, :) + real(kind=dp), allocatable, intent(in) :: fermi_energy_list(:) + logical, intent(in) :: have_disentangled, effective_model + character(len=50), intent(in) :: seedname + complex(kind=dp), intent(in) :: u_matrix(:, :, :), v_matrix(:, :, :) + complex(kind=dp), allocatable, intent(inout) :: AA_R(:, :, :, :) ! <0n|r|Rm> + complex(kind=dp), allocatable, intent(inout) :: HH_R(:, :, :) ! <0n|r|Rm> + + !LOCALS + complex(kind=dp), allocatable :: UU(:, :) + complex(kind=dp), allocatable :: AA(:, :, :), r_pos(:, :, :) + complex(kind=dp), allocatable :: HH_da(:, :, :) + complex(kind=dp), allocatable :: HH_dadb(:, :, :, :) + complex(kind=dp), allocatable :: HH(:, :) + complex(kind=dp), allocatable :: D_h(:, :, :) + real(kind=dp), allocatable :: eig(:) + real(kind=dp), allocatable :: eig_da(:, :) + real(kind=dp), allocatable :: occ(:) + real(kind=dp), allocatable :: mu(:, :, :) + real(kind=dp) :: recip_lattice(3, 3), volume + + integer :: a, ad, b, bc, c, d, & + i, n, m, iend, istart + real(kind=dp) :: wmin, wmax, wstep, & + occ_fac, omega(pw90_berry%kubo_nfreq), & + delta(pw90_berry%kubo_nfreq), eta_smr, & + Delta_k, vdum(3), & + joint_level_spacing + + allocate (UU(num_wann, num_wann)) + allocate (AA(num_wann, num_wann, 3)) + allocate (r_pos(num_wann, num_wann, 3)) + allocate (HH_da(num_wann, num_wann, 3)) + allocate (HH_dadb(num_wann, num_wann, 3, 3)) + allocate (HH(num_wann, num_wann)) + allocate (D_h(num_wann, num_wann, 3)) + allocate (eig(num_wann)) + allocate (eig_da(num_wann, 3)) + allocate (occ(num_wann)) + allocate (mu(num_wann, 3, 3)) + + !Get Hamiltonian matrix, bands, its derivatives, D_h and UU. + + call pw90common_fourier_R_to_k_new_second_d(kpt, HH_R, num_wann, ws_region, wannier_data, & + real_lattice, mp_grid, ws_distance, & + wigner_seitz, error, comm, & + OO=HH, & + OO_da=HH_da(:, :, :), & + OO_dadb=HH_dadb(:, :, :, :)) + if (allocated(error)) return + + call wham_get_eig_deleig(dis_manifold, kpt_latt, pw90_band_deriv_degen, ws_region, & + print_output, wannier_data, ws_distance, wigner_seitz, HH_da, HH, & + HH_R, u_matrix, UU, v_matrix, eig_da, eig, eigval, kpt, & + real_lattice, scissors_shift, mp_grid, num_bands, num_kpts, & + num_wann, num_valence_bands, effective_model, have_disentangled, & + seedname, stdout, timer, error, comm) + if (allocated(error)) return + + call wham_get_D_h_P_value(pw90_berry, HH_da, D_h, UU, eig, num_wann) + + !Get Berry connection AA. + call pw90common_fourier_R_to_k_vec_dadb(ws_region, wannier_data, ws_distance, & + wigner_seitz, AA_R, kpt, real_lattice, mp_grid, & + num_wann, error, comm, OO_da=AA) + if (allocated(error)) return + !Obtain the position operator matrix elements in the Hamiltonian basis. + !See Eq. (25) WYSV06. + do i = 1, 3 + r_pos(:, :, i) = utility_rotate(AA(:, :, i), UU, num_wann) + cmplx_i*D_h(:, :, i) + enddo + + !Get electronic occupations + call pw90common_get_occ(fermi_energy_list(1), eig, occ, num_wann) + + !Calculate k-spacing in case of adaptive smearing. + call utility_recip_lattice_base(real_lattice, recip_lattice, volume) + if (pw90_berry%kubo_smearing%use_adaptive) Delta_k = pw90common_kmesh_spacing(pw90_berry%kmesh%mesh, recip_lattice) + + !Setup for frequency-related quantities. + omega = real(pw90_berry%kubo_freq_list(:), dp) + wmin = omega(1) + wmax = omega(pw90_berry%kubo_nfreq) + wstep = omega(2) - omega(1) + + !Initialize jc_k_list. + jc_k_list = cmplx_0 + + !Loop on a, d spatial indices. + do ad = 1, 6!Exploit the a <-> d symmetry of the second band derivative. + + a = alpha_S(ad) + d = beta_S(ad) + + !Get 2nd band derivative. + call wham_get_deleig_a_b(mu(:, a, d), num_wann, eig, HH_da(:, :, a), HH_da(:, :, d), HH_dadb(:, :, a, d), UU, & + pw90_berry%sc_eta, pw90_band_deriv_degen, comm, error) + if (allocated(error)) return + mu(:, d, a) = mu(:, a, d) + + enddo + + !Loop on every spatial index. + do ad = 1, 6!Exploit the a <-> d symmetry of the jerk current tensor. + + a = alpha_S(ad) + d = beta_S(ad) + + do bc = 1, 6!Exploit the b <-> c symmetry of the jerk current tensor. + + b = alpha_S(bc) + c = beta_S(bc) + + !Loop on bands. + do n = 1, num_wann + do m = 1, num_wann + + !Cycle diagonal matrix elements and bands above the maximum. + if (n == m) cycle + if (eig(m) > pw90_berry%kubo_eigval_max .or. eig(n) > pw90_berry%kubo_eigval_max) cycle + !Setup T=0 occupation factors. + occ_fac = (occ(n) - occ(m)) + if (abs(occ_fac) < 1e-10) cycle + + !Set delta function smearing. + if (pw90_berry%kubo_smearing%use_adaptive) then + vdum(:) = eig_da(m, :) - eig_da(n, :) + joint_level_spacing = sqrt(dot_product(vdum(:), vdum(:)))*Delta_k + eta_smr = min(joint_level_spacing*pw90_berry%kubo_smearing%adaptive_prefactor, & + pw90_berry%kubo_smearing%adaptive_max_width) + else + eta_smr = pw90_berry%kubo_smearing%fixed_width + endif + + !Restrict to energy window spanning [-sc_w_thr*eta_smr,+sc_w_thr*eta_smr]. + !Outside this range, the two delta functions are virtually zero + if (((eig(n) - eig(m) + pw90_berry%sc_w_thr*eta_smr < wmin) .or. & + (eig(n) - eig(m) - pw90_berry%sc_w_thr*eta_smr > wmax)) .and. & + ((eig(m) - eig(n) + pw90_berry%sc_w_thr*eta_smr < wmin) .or. & + (eig(m) - eig(n) - pw90_berry%sc_w_thr*eta_smr > wmax))) cycle + + !Compute delta(E_nm-w), + !choose energy window spanning [-sc_w_thr*eta_smr,+sc_w_thr*eta_smr]. + istart = max(int((eig(n) - eig(m) - pw90_berry%sc_w_thr*eta_smr - wmin)/wstep + 1), 1) + iend = min(int((eig(n) - eig(m) + pw90_berry%sc_w_thr*eta_smr - wmin)/wstep + 1), pw90_berry%kubo_nfreq) + + !Multiply matrix elements with delta function for the relevant frequencies. + delta = 0.0_dp + + if (istart <= iend) then + + delta(istart:iend) = & + utility_w0gauss_vec((eig(m) - eig(n) + omega(istart:iend)) & + /eta_smr, pw90_berry%kubo_smearing%type_index, error, comm)/eta_smr + if (allocated(error)) return + + do i = 1, pw90_berry%kubo_nfreq + !Compute the integrand of Eq. (11) of PTSIA23. + jc_k_list(ad, bc, i) = jc_k_list(ad, bc, i) + & + (mu(n, a, d) - mu(m, a, d))*r_pos(n, m, b)*r_pos(m, n, c)*occ_fac*delta(i) + enddo + + endif + + enddo!m + enddo!n + + enddo!bc + enddo!ad + + end subroutine berry_get_jc_klist + !================================================! subroutine berry_get_shc_klist(pw90_berry, dis_manifold, fermi_energy_list, kpt_latt, & pw90_band_deriv_degen, ws_region, pw90_spin_hall, print_output, & diff --git a/src/postw90/postw90_readwrite.F90 b/src/postw90/postw90_readwrite.F90 index 692ba444b..3324e8fa7 100644 --- a/src/postw90/postw90_readwrite.F90 +++ b/src/postw90/postw90_readwrite.F90 @@ -731,6 +731,7 @@ subroutine w90_wannier90_readwrite_read_berry(pw90_calculation, pw90_berry, pw90 if (pw90_calculation%berry .and. index(pw90_berry%task, 'ahc') == 0 & .and. index(pw90_berry%task, 'morb') == 0 & .and. index(pw90_berry%task, 'kubo') == 0 .and. index(pw90_berry%task, 'sc') == 0 & + .and. index(pw90_berry%task, 'ic') == 0 .and. index(pw90_berry%task, 'jc') == 0 & .and. index(pw90_berry%task, 'shc') == 0 .and. index(pw90_berry%task, 'kdotp') == 0) then call set_error_input(error, 'Error: value of berry_task not recognised in w90_wannier90_readwrite_read', comm) @@ -2166,6 +2167,16 @@ subroutine w90_postw90_readwrite_write(print_output, w90_system, fermi_energy_li else write (stdout, '(1x,a46,10x,a8,13x,a1)') '| Compute Shift Current :', ' F', '|' endif + if (index(pw90_berry%task, 'ic') > 0) then + write (stdout, '(1x,a46,10x,a8,13x,a1)') '| Compute Injection Current :', ' T', '|' + else + write (stdout, '(1x,a46,10x,a8,13x,a1)') '| Compute Injection Current :', ' F', '|' + endif + if (index(pw90_berry%task, 'jc') > 0) then + write (stdout, '(1x,a46,10x,a8,13x,a1)') '| Compute Jerk Current :', ' T', '|' + else + write (stdout, '(1x,a46,10x,a8,13x,a1)') '| Compute Jerk Current :', ' F', '|' + endif if (index(pw90_berry%task, 'kdotp') > 0) then write (stdout, '(1x,a46,10x,a8,13x,a1)') '| Compute k.p expansion coefficients :', ' T', '|' else @@ -2196,6 +2207,13 @@ subroutine w90_postw90_readwrite_write(print_output, w90_system, fermi_energy_li write (stdout, '(1x,a46,10x,L8,13x,a1)') '| Finite eta correction for shift current :', & pw90_berry%sc_use_eta_corr, '|' end if + if (index(pw90_berry%task, 'ic') > 0) then + write (stdout, '(1x,a46,10x,f8.3,13x,a1)') '| Frequency theshold for injection current :', pw90_berry%sc_w_thr, '|' + endif + if (index(pw90_berry%task, 'jc') > 0) then + write (stdout, '(1x,a46,10x,f8.3,13x,a1)') '| Regularization factor for jerk current :', pw90_berry%sc_eta, '|' + write (stdout, '(1x,a46,10x,f8.3,13x,a1)') '| Frequency theshold for jerk current :', pw90_berry%sc_w_thr, '|' + endif if (index(pw90_berry%task, 'kdotp') > 0) then write (stdout, '(1x,a46,10x,f8.3,1x,f8.3,1x,f8.3,1x,13x,a1)') '| Chosen k-point kdotp_kpoint :', & pw90_berry%kdotp_kpoint(1), pw90_berry%kdotp_kpoint(2), pw90_berry%kdotp_kpoint(3), '|' diff --git a/src/postw90/wan_ham.F90 b/src/postw90/wan_ham.F90 index 2faa52f34..157d473d9 100644 --- a/src/postw90/wan_ham.F90 +++ b/src/postw90/wan_ham.F90 @@ -30,6 +30,7 @@ module w90_wan_ham public :: wham_get_D_h public :: wham_get_D_h_P_value + public :: wham_get_deleig_a_b public :: wham_get_eig_deleig public :: wham_get_eig_deleig_TB_conv public :: wham_get_eig_UU_HH_AA_sc @@ -425,6 +426,138 @@ subroutine wham_get_deleig_a(deleig_a, eig, delHH_a, UU, num_wann, pw90_band_der end subroutine wham_get_deleig_a + subroutine wham_get_deleig_a_b(deleig_a_b, num_wann, eig, delHH_a, delHH_b, delHH_a_b, UU, & + eta, pw90_band_deriv_degen, comm, error) + !===========================================! + ! ! + !! Second band derivatives d^2E/(dk_a dk_b) ! + ! ! + !===========================================! + + use w90_constants, only: dp + use w90_utility, only: utility_diagonalize, utility_rotate, utility_get_degen + use w90_postw90_types, only: pw90_band_deriv_degen_type + use w90_comms, only: w90comm_type + + implicit none + + ! Arguments + ! + integer, intent(in) :: num_wann + real(kind=dp), intent(in) :: eig(:) + real(kind=dp), intent(in) :: eta + complex(kind=dp), intent(in) :: delHH_a(:, :), delHH_b(:, :), & + delHH_a_b(:, :), UU(:, :) + type(pw90_band_deriv_degen_type), intent(in) :: pw90_band_deriv_degen + + real(kind=dp), intent(out) :: deleig_a_b(:) + + type(w90_error_type), allocatable, intent(out) :: error + type(w90comm_type), intent(in) :: comm + + !Misc + ! + complex(kind=dp), allocatable :: D_b(:, :), delHH_bar_a(:, :), & + delHH_bar_b(:, :), delHH_bar_a_b(:, :), & + mu_ten_a_b(:, :), dummy_rot(:, :) + real(kind=dp), allocatable :: dummy_eig(:) + integer, allocatable :: g(:) + integer :: i, j + + allocate (D_b(num_wann, num_wann), delHH_bar_a(num_wann, num_wann), & + delHH_bar_b(num_wann, num_wann), delHH_bar_a_b(num_wann, num_wann), & + mu_ten_a_b(num_wann, num_wann)) + + allocate (g(num_wann)) + + !Get bar-ed quantities. + delHH_bar_a = utility_rotate(delHH_a, UU, num_wann) + delHH_bar_b = utility_rotate(delHH_b, UU, num_wann) + delHH_bar_a_b = utility_rotate(delHH_a_b, UU, num_wann) + + !Get degenerate level indices and dimensions for energy eigenvalues. + call utility_get_degen(eig, pw90_band_deriv_degen%degen_thr, g) + + if (maxval(g) .GT. 1) then + + !Degenerate band case. + ! + + !Define the anti-Hermitian matrix D_b as in Eq.(32) YWVS07. + !Here I have included a regularisation given by eta. + !It explains the (small) diference between the previous version of this routine and + !the deprecated routine wham_get_eig_deleig_massterm. + ! + do i = 1, num_wann + do j = 1, num_wann + if (abs(eig(i) - eig(j)) .LE. pw90_band_deriv_degen%degen_thr) then + D_b(i, j) = 0.0_dp + else + D_b(i, j) = delHH_bar_b(i, j)*((eig(j) - eig(i))/((eig(j) - eig(i))**2 + eta**2)) + endif + enddo + enddo + + !Compute Eq.(28) YWVS07. + ! + mu_ten_a_b = matmul(delHH_bar_a, D_b) + mu_ten_a_b = delHH_bar_a_b + mu_ten_a_b + transpose(conjg(mu_ten_a_b)) + + !The mass tensor mu_ten_a_b must be diagonalized in the degenerate subspaces. + !The eigenvalues are the needed results. + + do j = 1, num_wann !For each eigenvalue, + + if (g(j) .GT. 1) then !check degeneracy + + allocate (dummy_rot(g(j), g(j))) + !and compute the eigenvalues of mu_ten_a_b in the + !degenerate band subspace. Then write + !them in the corresponding indices of deleig_a_b. + call utility_diagonalize(mu_ten_a_b(j:j + g(j) - 1, j:j + g(j) - 1), & + g(j), deleig_a_b(j:j + g(j) - 1), dummy_rot, error, comm) + if (allocated(error)) return + deallocate (dummy_rot) + + elseif (g(j) .EQ. 0) then !Cycle for the other values on the degenerate subspace. + + cycle + + else !Nondegenerate eigenvalue case, just diagonal elements. + + deleig_a_b(j) = real(mu_ten_a_b(j, j), dp) + + endif + + enddo + + else + + !Define the anti-Hermitian matrix D_b as in Eq.(32) YWVS07. + ! + do i = 1, num_wann + do j = 1, num_wann + if (i .EQ. j) then + D_b(i, j) = 0.0_dp + else + D_b(i, j) = delHH_bar_b(i, j)*((eig(j) - eig(i))/((eig(j) - eig(i))**2 + eta**2)) + endif + enddo + enddo + + !Compute Eq.(28) YWVS07. + !The diagonal elements of this matrix are needed in this case. + ! + mu_ten_a_b = matmul(delHH_bar_a, D_b) + mu_ten_a_b = delHH_bar_a_b + mu_ten_a_b + transpose(conjg(mu_ten_a_b)) + do i = 1, num_wann + deleig_a_b(i) = real(mu_ten_a_b(i, i), dp) + enddo + + endif + + end subroutine wham_get_deleig_a_b + !================================================! subroutine wham_get_eig_deleig(dis_manifold, kpt_latt, pw90_band_deriv_degen, ws_region, & print_output, wannier_data, ws_distance, wigner_seitz, delHH, HH, & diff --git a/src/utility.F90 b/src/utility.F90 index 309fc3dbd..138701468 100644 --- a/src/utility.F90 +++ b/src/utility.F90 @@ -58,6 +58,7 @@ module w90_utility public :: utility_zgemm public :: utility_zgemmm public :: utility_zgemm_new + public :: utility_get_degen contains @@ -164,6 +165,61 @@ subroutine utility_zgemm_new(a, b, c, transa_opt, transb_opt) call zgemm(transa, transb, m, n, k, cmplx_1, a, size(a, 1), b, size(b, 1), cmplx_0, c, m) end subroutine utility_zgemm_new + !=============================================================! + subroutine utility_get_degen(eig, degen_thr, deg) + !========================================================================! + !Auxiliary routine to get the degree of degeneracy for a given list eig. ! + !The list is supposed to have it's elements stored in ascending order: ! + !eig(i + 1) >= eig(i). ! + !The degeneracy threshold is given by degen_thr. ! + !The results are set up such that if deg(i) = N, ! + !then eig(i) = eig(i + 1) = ... = eig(i + N - 1) ! + !with the equality holding up to degen_thr. ! + !If i < j < i + N - 1, then deg(j) = 0. ! + !If the value is nondegenerate, then deg(j) = 1. ! + !========================================================================! + + use w90_constants, only: dp + + implicit none + + real(kind=dp), intent(in) :: degen_thr + real(kind=dp), intent(in) :: eig(:) + + integer, intent(out) :: deg(:) + + integer :: i, j, dim + + deg = 0 + dim = size(eig) + + do i = 1, dim + do j = i, dim !In ascending order, + if (abs(eig(j) - eig(i)) .LE. degen_thr) then + !count number of elements equal to eig(i). + deg(i) = deg(i) + 1 + endif + enddo + enddo + + !In the case of eig(j+2)-eig(j+1)degen_thr (closely packed levels), + do i = dim - 1, 2, -1 + if ((deg(i) .GT. 1) .AND. (deg(i - 1) .GT. 1)) then + deg(i - 1) = deg(i) + 1 !increase the degeneracy value of the + !degenerate level according to the degenerate levels following it. + deg(i + 1) = 0 !Set the next levels to 0. + endif + enddo + + do i = dim - 1, 1, -1 + !At this point, the second index of a closely packed level shall be corrected. + if ((deg(i) .NE. 1) .AND. (deg(i) .GE. deg(i + 1)) .AND. (deg(i + 1) .GE. 1)) then + deg(i + 1) = 0 + endif + enddo + + end subroutine utility_get_degen !================================================! function utility_zdotu(a, b) complex(kind=dp), intent(in) :: a(:), b(:) diff --git a/test-suite/tests/jobconfig b/test-suite/tests/jobconfig index 486a89f81..3535eafca 100644 --- a/test-suite/tests/jobconfig +++ b/test-suite/tests/jobconfig @@ -346,6 +346,18 @@ program = POSTW90_DOS_OK inputs_args = ('copper.win', '') output = copper-dos.dat +# Test of injection current for Te +[testpostw90_te_ic_Axyz] +program = POSTW90_IC_OK +inputs_args = ('Te.win', '') +output = Te-ic_A_xyz.dat + +# Test of jerk current for GaAs +[testpostw90_gaas_jc_xxxx/] +program = POSTW90_JC_OK +inputs_args = ('gaas.win', '') +output = gaas-jc_xxxx.dat + # Test of shift current for GaAs [testpostw90_gaas_sc_xyz/] program = POSTW90_SC_OK diff --git a/test-suite/tests/testpostw90_gaas_jc_xxxx/.gitignore b/test-suite/tests/testpostw90_gaas_jc_xxxx/.gitignore new file mode 100644 index 000000000..8492e6679 --- /dev/null +++ b/test-suite/tests/testpostw90_gaas_jc_xxxx/.gitignore @@ -0,0 +1,4 @@ +*.wpout +*.dat +*.chk +w90chk2chk.log \ No newline at end of file diff --git a/test-suite/tests/testpostw90_gaas_jc_xxxx/Makefile b/test-suite/tests/testpostw90_gaas_jc_xxxx/Makefile new file mode 100644 index 000000000..5c6b82c89 --- /dev/null +++ b/test-suite/tests/testpostw90_gaas_jc_xxxx/Makefile @@ -0,0 +1,8 @@ +all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) + +%.chk: %.chk.fmt.bz2 + $(eval SEEDNAME:=$(patsubst %.chk.fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).chk.fmt && ../../../w90chk2chk.x -f2u $(SEEDNAME) && rm $(SEEDNAME).chk.fmt + +.PHONY: all \ No newline at end of file diff --git a/test-suite/tests/testpostw90_gaas_jc_xxxx/benchmark.out.default.inp=gaas.win b/test-suite/tests/testpostw90_gaas_jc_xxxx/benchmark.out.default.inp=gaas.win new file mode 100644 index 000000000..af5cd3ea2 --- /dev/null +++ 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a/test-suite/tests/testpostw90_gaas_jc_xxxx/gaas.win b/test-suite/tests/testpostw90_gaas_jc_xxxx/gaas.win new file mode 100644 index 000000000..ad86fda44 --- /dev/null +++ b/test-suite/tests/testpostw90_gaas_jc_xxxx/gaas.win @@ -0,0 +1,133 @@ +berry = true +berry_task=jc +berry_kmesh = 25 25 25 +fermi_energy=7.7414 +use_ws_distance = .false. +search_shells=12 + +kubo_freq_min= 0.0 +kubo_freq_max= 10.0 +kubo_freq_step= 0.03 +kubo_adpt_smr=true + +sc_eta=0.040 + +num_bands = 12 +num_wann = 8 + +num_iter = 1000 +num_print_cycles = 40 + +dis_win_max = 24.0d0 +dis_froz_max = 14.0d0 +dis_num_iter = 1200 +dis_mix_ratio = 1.d0 + + + +bands_plot : true +bands_num_points : 151 +bands_plot_format : gnuplot + +exclude_bands : 1-5 + +begin unit_cell_cart +bohr +-5.34 0.0 5.34 +0.0 5.34 5.34 +-5.34 5.34 0.0 +end unit_cell_cart + + + +#reciprocal lattice units +Begin Kpoint_Path +G 0.000 0.000 0.000 L 0.00000 0.50000 0.00000 +L 0.00000 0.50000 0.00000 K 0.00000 0.62500 0.37500 +K 0.00000 0.62500 0.37500 X 0.00000 0.50000 0.50000 +X 0.00000 0.50000 0.50000 W 0.25000 0.75000 0.50000 +W 0.25000 0.75000 0.50000 G 0.00000 0.00000 0.00000 +End Kpoint_Path + +begin projections +f=0.25,0.25,0.25 : s +f=0.25,0.25,0.25 : p +f= 0.0, 0.0, 0.0 : p +f= 0.0, 0.0, 0.0 : s +end projections + + +begin atoms_frac +Ga 0.00 0.00 0.00 +As 0.25 0.25 0.25 +end atoms_frac + +mp_grid : 4 4 4 + + +begin kpoints +0.0 0.0 0.0 +0.0 0.0 0.25 +0.0 0.0 0.5 +0.0 0.0 0.75 +0.0 0.25 0.0 +0.0 0.25 0.25 +0.0 0.25 0.5 +0.0 0.25 0.75 +0.0 0.5 0.0 +0.0 0.5 0.25 +0.0 0.5 0.5 +0.0 0.5 0.75 +0.0 0.75 0.0 +0.0 0.75 0.25 +0.0 0.75 0.5 +0.0 0.75 0.75 +0.25 0.0 0.0 +0.25 0.0 0.25 +0.25 0.0 0.5 +0.25 0.0 0.75 +0.25 0.25 0.0 +0.25 0.25 0.25 +0.25 0.25 0.5 +0.25 0.25 0.75 +0.25 0.5 0.0 +0.25 0.5 0.25 +0.25 0.5 0.5 +0.25 0.5 0.75 +0.25 0.75 0.0 +0.25 0.75 0.25 +0.25 0.75 0.5 +0.25 0.75 0.75 +0.5 0.0 0.0 +0.5 0.0 0.25 +0.5 0.0 0.5 +0.5 0.0 0.75 +0.5 0.25 0.0 +0.5 0.25 0.25 +0.5 0.25 0.5 +0.5 0.25 0.75 +0.5 0.5 0.0 +0.5 0.5 0.25 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+%.chk: %.chk.fmt.bz2 + $(eval SEEDNAME:=$(patsubst %.chk.fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).chk.fmt && ../../../w90chk2chk.x -f2u $(SEEDNAME) && rm $(SEEDNAME).chk.fmt + +%.uHu: %.uHu.bz2 + $(eval SEEDNAME:=$(patsubst %.uHu.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).uHu + + +.PHONY: all diff --git a/test-suite/tests/testpostw90_te_ic_Axyz/Te.amn b/test-suite/tests/testpostw90_te_ic_Axyz/Te.amn new file mode 100644 index 000000000..6190cdf94 --- /dev/null +++ b/test-suite/tests/testpostw90_te_ic_Axyz/Te.amn @@ -0,0 +1,866 @@ + Created on 3Jan2018 at 14:37:27 + 12 8 9 + 1 1 1 0.000000000159 0.000000000637 + 2 1 1 -0.023641692525 0.137526920844 + 3 1 1 -0.194189214660 -0.218683994531 + 4 1 1 -0.000000230624 -0.000000228986 + 5 1 1 0.226293060282 0.036198708246 + 6 1 1 0.012689469633 -0.420869237542 + 7 1 1 -0.006440499336 0.218094577285 + 8 1 1 0.167233898327 0.250384016812 + 9 1 1 0.013402358750 0.080147636882 + 10 1 1 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file mode 100644 index 000000000..d816b16f4 --- /dev/null +++ b/test-suite/tests/testpostw90_te_ic_Axyz/Te.win @@ -0,0 +1,71 @@ +berry = true +berry_task = ic +berry_kmesh = 25 25 25 + +fermi_energy=5.0 + +kubo_freq_min= 0.0 +kubo_freq_max= 10.0 +kubo_freq_step= 0.1 +kubo_adpt_smr=true + +use_ws_distance = .false. +search_shells=12 + +num_iter=1000 + +dis_win_min=-0.5 +dis_win_max=10 +dis_froz_min=0.0 +dis_froz_max=8 + + +bands_plot=true +bands_num_points=200 +begin kpoint_path +A 0.00000 0.00000 0.50000 G 0.00000 0.00000 0.00000 +G 0.00000 0.00000 0.00000 H 0.33333 0.33333 0.50000 +H 0.33333 0.33333 0.50000 A 0.00000 0.00000 0.50000 +A 0.00000 0.00000 0.50000 L 0.50000 0.00000 0.50000 +L 0.50000 0.00000 0.50000 H 0.33333 0.33333 0.50000 +H 0.33333 0.33333 0.50000 K 0.33333 0.33333 0.00000 +K 0.33333 0.33333 0.00000 G 0.00000 0.00000 0.00000 +G 0.00000 0.00000 0.00000 M 0.50000 0.00000 0.00000 +M 0.50000 0.00000 0.00000 K 0.33333 0.33333 0.00000 +end kpoint_path + + +num_bands=12 +num_wann=9 +Begin Projections +f= 0.274036, 0.274036, 0.0000000000000000000 :px,py,pz:z= 0,0,1:x=0.5,0.866025404,0 +f= -0.274036, 0.000000, 0.3333333333333333357 :px,py,pz:z= 0,0,1:x=-1,0,0 +f= -0.000000, -0.274036, 0.6666666666666666643 :px,py,pz:z= 0,0,1:x=0.5,-0.866025404,0 +end projections + +spinors = .false. + +begin unit_cell_cart + 4.4570000 0.0000000 0.0000000 + -2.2285000 3.8598752 0.0000000 + 0.0000000 0.0000000 5.9581176 +end unit_cell_cart + +begin atoms_frac +Te 0.274036 0.274036 0.00000000000000000000000000 +Te -0.274036 0.000000 0.33333333333333333333333357 +Te -0.000000 -0.274036 0.66666666666666666666666643 +end atoms_frac + +mp_grid = 2 2 2 + +begin kpoints + 0.00000000 0.00000000 0.00000000 1.250000e-01 + 0.00000000 0.00000000 0.50000000 1.250000e-01 + 0.00000000 0.50000000 0.00000000 1.250000e-01 + 0.00000000 0.50000000 0.50000000 1.250000e-01 + 0.50000000 0.00000000 0.00000000 1.250000e-01 + 0.50000000 0.00000000 0.50000000 1.250000e-01 + 0.50000000 0.50000000 0.00000000 1.250000e-01 + 0.50000000 0.50000000 0.50000000 1.250000e-01 + end kpoints diff --git a/test-suite/tests/testpostw90_te_ic_Axyz/benchmark.out.default.inp=Te.win b/test-suite/tests/testpostw90_te_ic_Axyz/benchmark.out.default.inp=Te.win new file mode 100644 index 000000000..9c170b263 --- /dev/null +++ b/test-suite/tests/testpostw90_te_ic_Axyz/benchmark.out.default.inp=Te.win @@ -0,0 +1,101 @@ + 0.00000000E+000 0.52495302E-003 + 0.10000000E+000 -0.20691840E+009 + 0.20000000E+000 -0.19713919E+009 + 0.30000000E+000 -0.51950031E+009 + 0.40000000E+000 -0.61285018E+009 + 0.50000000E+000 -0.65517320E+009 + 0.60000000E+000 -0.80193972E+009 + 0.70000000E+000 -0.98227354E+009 + 0.80000000E+000 -0.95145328E+009 + 0.90000000E+000 -0.89934871E+009 + 0.10000000E+001 -0.85597047E+009 + 0.11000000E+001 -0.80168943E+009 + 0.12000000E+001 -0.73584663E+009 + 0.13000000E+001 -0.65538672E+009 + 0.14000000E+001 -0.55119268E+009 + 0.15000000E+001 -0.42339927E+009 + 0.16000000E+001 -0.27946573E+009 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bced63419..0cbc3cce0 100644 --- a/test-suite/tests/userconfig +++ b/test-suite/tests/userconfig @@ -155,6 +155,18 @@ extract_fn = tools parsers.parse_sc_dat.parse tolerance = ( (1.0e-6, 5.0e-6, 'energy'), (1.0e-6, 1.0e+2, 'shiftcurr')) +[POSTW90_IC_OK] +exe = ../../postw90.x +extract_fn = tools parsers.parse_ic_dat.parse +tolerance = ( (1.0e-6, 5.0e-6, 'energy'), + (1.0e+7, 1.0e-2, 'injcurr')) + +[POSTW90_JC_OK] +exe = ../../postw90.x +extract_fn = tools parsers.parse_jc_dat.parse +tolerance = ( (1.0e-6, 5.0e-6, 'energy'), + (1.0e+16, 1.0e-2, 'jerkcurr')) + [POSTW90_KDOTP_OK] exe = ../../postw90.x extract_fn = tools parsers.parse_kdotp_dat.parse diff --git a/test-suite/tools/parsers/parse_ic_dat.py b/test-suite/tools/parsers/parse_ic_dat.py new file mode 100644 index 000000000..980f6cb7f --- /dev/null +++ b/test-suite/tools/parsers/parse_ic_dat.py @@ -0,0 +1,50 @@ +""" +Parser function parse() to parse the _ic*.dat output file of postw90.x. + +""" +import inspect +import re +from collections import defaultdict + +from . import show_output + +def parse(fname): + """ + Open the file, parses it and return the values. + """ + retdict = defaultdict(list) + + if show_output: + print("[{}.{}] Parsing file '{}'".format( + __name__, inspect.currentframe().f_code.co_name, fname)) + + with open(fname) as f: + lines = f.readlines() + + for lno, l in enumerate(lines): + + if l.strip().startswith('#'): + # Skip headers + continue + + pieces = l.split() + + if len(pieces) == 0: + # skip blank line + continue + + if len(pieces) == 2 : + retdict['energy'].append(float(pieces[0])) + retdict['injcurr'].append(float(pieces[1])) + + else: + raise ValueError("Wrong line length ({}, instead of 3); line content: {}".format( + len(pieces)), l) + + + retdict = dict(retdict) + if show_output: + for k in sorted(retdict): + print(" {}: {}".format(k, retdict[k])) + print("-"*72) + return retdict diff --git a/test-suite/tools/parsers/parse_jc_dat.py b/test-suite/tools/parsers/parse_jc_dat.py new file mode 100644 index 000000000..05384ea0c --- /dev/null +++ b/test-suite/tools/parsers/parse_jc_dat.py @@ -0,0 +1,50 @@ +""" +Parser function parse() to parse the _jc*.dat output file of postw90.x. + +""" +import inspect +import re +from collections import defaultdict + +from . import show_output + +def parse(fname): + """ + Open the file, parses it and return the values. + """ + retdict = defaultdict(list) + + if show_output: + print("[{}.{}] Parsing file '{}'".format( + __name__, inspect.currentframe().f_code.co_name, fname)) + + with open(fname) as f: + lines = f.readlines() + + for lno, l in enumerate(lines): + + if l.strip().startswith('#'): + # Skip headers + continue + + pieces = l.split() + + if len(pieces) == 0: + # skip blank line + continue + + if len(pieces) == 2 : + retdict['energy'].append(float(pieces[0])) + retdict['jerkcurr'].append(float(pieces[1])) + + else: + raise ValueError("Wrong line length ({}, instead of 3); line content: {}".format( + len(pieces)), l) + + + retdict = dict(retdict) + if show_output: + for k in sorted(retdict): + print(" {}: {}".format(k, retdict[k])) + print("-"*72) + return retdict