diff --git a/CHANGELOG.org b/CHANGELOG.org new file mode 100644 index 00000000..93a6ec64 --- /dev/null +++ b/CHANGELOG.org @@ -0,0 +1,5 @@ +* v1.0.1 +** Added + + New abstract data type (ADT) called "particle". The "phonon" and "electron" ADTs are now inherited from "particle". +** Fixed + + Bug in the dipole correction of the e-ph matrix elements. diff --git a/CITATION.cff b/CITATION.cff index e329c5f5..a6447b2d 100644 --- a/CITATION.cff +++ b/CITATION.cff @@ -10,5 +10,5 @@ authors: repository-code: 'https://github.com/nakib/elphbolt' license: GPL-3.0-or-later commit: '1480608' -version: 1.0.0 -date-released: '2021-12-12' +version: 1.0.1 +date-released: '2021-02-08' diff --git a/Dockerfile b/Dockerfile index 888af88e..e04deaaa 100644 --- a/Dockerfile +++ b/Dockerfile @@ -37,7 +37,7 @@ RUN echo "$USERNAME ALL=(ALL) NOPASSWD:ALL" >> /etc/sudoers && \ USER $USERNAME WORKDIR /home/$USERNAME -# Install some other packages from Ubuntu repo +# Install some other packages from Debian repo RUN sudo apt-get install -yq git nano make cmake gfortran mpich \ liblapack-dev libsymspg-dev && \ sudo apt-get clean -q diff --git a/README.org b/README.org index 74302e13..eb22ada0 100644 --- a/README.org +++ b/README.org @@ -12,7 +12,7 @@ Using /ab initio/ electron-phonon and phonon-phonon interactions and a fully wav - phonon and electronic contributions to the thermopower; and - effect of the mutual electron-phonon drag on the transport coefficients listed above. -Stylistically, it is designed to be simple, small, fast, and extensible. Object oriented programming concepts are combined with the procedural style, which allows fast development, while resulting in a rather compact source (~ 6700 lines of code). The symmetries of the crystal are fully exploited and the transport active Fermi window is used to allow the sampling of extremely fine wave vector meshes needed for an accurate solution of the BTEs. Parallelism is achieved through modern Fortran's intrinsic ~coarrays~ feature that is fully supported by recent versions of both the ~gcc~ and ~intel~ compilers. +Stylistically, it is designed to be simple, small, fast, and extensible. Object oriented programming concepts are combined with the procedural style, which allows fast development, while resulting in a rather compact source (~ 7500 lines of code, generated using David A. Wheeler's 'SLOCCount'). The symmetries of the crystal are fully exploited and the transport active Fermi window is used to allow the sampling of extremely fine wave vector meshes needed for an accurate solution of the BTEs. Parallelism is achieved through modern Fortran's intrinsic ~coarrays~ feature that is fully supported by recent versions of both the ~gcc~ and ~intel~ compilers. ~elphbolt~ currently works with the ~Quantum Espresso~ (https://www.quantum-espresso.org/) suite and its core module ~EPW~ (https://epw-code.org/) for the phonon quantities and the Wannier space information, respectively. diff --git a/src/elphbolt.f90 b/src/elphbolt.f90 index bf38a92e..02419662 100644 --- a/src/elphbolt.f90 +++ b/src/elphbolt.f90 @@ -17,7 +17,7 @@ program elphbolt !! Author: Nakib Haider Protik !! Summary: Main driver program. - !! Version: 1.0.0 + !! Version: 1.0.1 !! !! elphbolt is a program for solving the coupled electron-phonon Boltzmann transport equations !! (e-ph BTEs) as formulated in https://arxiv.org/abs/2109.08547 (2021) with both the