Changelog

See Git commits for more detailed list of changes.

v0.29/2024-11-23

  • QE-7.4 support (cDFPT patch, EPW patch not needed anymore)

  • Fixed sign of model electron-phonon coupling (TaS₂ and chain)

  • Phonon unscreening also possible on supercell (sparse MD driver)

  • Preliminary implementation of two Fermi levels

  • No buffering of info messages

v0.28/2024-08-23

  • Support for mpi4py version 4.0.0

  • Loading of .xyz files (needed for i-PI example) was broken in version 0.27

v0.27/2024-07-23

  • Faster calculation of long-range terms

  • Syntax upgrade (absolute imports, Python 3)

  • New function to define uniform meshes

  • Fixed methods to shift orbitals and atoms

  • Various new unit tests

v0.26/2024-06-17

  • Small but relevant bugfix in new EPW interface

v0.25/2024-06-14

  • Superconductivity calculations on large supercells

  • Improved documentation (patches, conventions, source-code links)

  • New format for Wigner-Seitz data (wigner.fmt)

  • Fan-Migdal self-energy and Green-Kubo conductivity

  • Size-consistent Ewald parameter (as in development version of QE)

  • Allen-Dynes formula with strong-coupling and shape corrections

  • Improved handling of atomic projections (phase, spin-orbit coupling)

v0.24/2024-04-03

  • Improved MD driver and i-PI example

  • Calculation of band velocity without finite differences

  • Documentation of indices of matrix elements

  • Export of coupling in EPW format (.epmatwp)

  • Transformation of coupling to arbitrary real-space meshes

  • Cleanup of routines related to Wigner-Seitz cell

  • Subpackage elphmod.models for nearest-neighbor model input data

v0.23/2024-03-07

  • QE-7.3 support (cDFPT patch, no longer included in source distribution)

  • pyproject.toml-based build with reviewed requirements

  • Scripts replaced by entry points (for editable installs and portability)

  • Phonons and faster forces from MD driver using sparse coupling matrices

  • Official PNG version of logo

  • Read the Docs theme

  • First unit test

  • Various bugfixes and optimizations

v0.22/2023-10-14

  • Import of Wannier Hamiltonian from RESPACK

  • Export of dynamical matrices from MD driver

v0.21/2023-09-20

  • Support for more QE Bravais lattices

  • Support for electron-electron interaction beyond 2D systems

  • Consistent mapping of electron-electron interaction to supercells

  • Export of electron-electron interaction in RESPACK format (dat.Wmat)

  • Option to suppress status bars

v0.20/2023-06-22

  • Bugfix and example related to Eliashberg theory

  • Model input data (electrons, phonons, and coupling) for TaS₂

  • Faster mapping to supercells

  • Tight-binding models from perturbed states on supercells

  • Export of tight-binding model in Wannier90 format (_hr.dat)

  • QE-7.2 support (cDFPT patch)

  • Dynamical matrices and force constants from XML files

v0.19/2023-03-08

  • Several bugfixes related to supercells and long-range components

  • Experimental long-range part of sparse dynamical matrix and coupling

v0.18/2023-02-12

  • Electron-phonon matrix elements directly from PHonon code (QE patch)

  • Consistent matrix-elements and Fourier-transform convention for phonons

  • Export of mass-spring models in QE force-constants format (flfrc)

  • Export of band structures in QE bands format (filband)

  • Some bugfixes and optimizations

v0.17/2023-01-16

  • Charge-density-wave molecular dynamics using i-PI

  • Animated relaxation of 1D Peierls and 2D Kekulé dimerization

  • Experimental acoustic-sum-rule correction for coupling

  • Parameters of McMillan’s formula from smearing method

  • Determination of Fermi level via fixed-point iteration

  • Mapping of Born effective charges etc. to supercells

  • Decay of electron-phonon matrix elements

v0.16/2022-09-28

  • No MPI overhead for serial runs

  • More accurate symmetrization methods

  • More efficient setup of large supercells

  • Hamiltonian, dynamical matrix, and coupling as sparse matrices

  • Jmol’s atom “CPK” colors [https://jmol.sourceforge.net/jscolors]

  • RPA and cRPA Coulomb interaction from RESPACK

  • Example on electron-phonon fluctuation diagnostics

  • 2D long-range electrostatics by Poncé et al. [PRB 107, 155424 (2023)]

  • Various bugfixes and optimizations

v0.15/2022-07-29

  • Handling of wave functions and charge density from QE

  • 1D linear interpolation

  • Phonon models from dynamical-matrix files (skip q2r.x)

  • Long-range terms of dynamical matrices and coupling from cDFPT

  • Faster band unfolding

  • Calculation of band and entropy contributions from PWscf output

  • Generalized entropy for all smearing functions

v0.14/2022-06-22

  • QE-7.1 support (cDFPT patch)

  • Module docstrings

  • More efficient smearing functions

  • Fluctuation diagnostics of triangle diagram

  • No nested progress bars

  • Changeable long- and corresponding short-range phonons and coupling

  • Automatic detection of two-dimensional systems (lr2d)

v0.13/2022-05-23

  • Phonon self-energy as a function of separate vertices

  • Decluttered plot module (some functions now in StoryLines package)

  • Support for _tb.dat files (tight-binding data from Wannier90)

v0.12/2022-05-06

  • Model input data (electrons, phonons, and coupling) for graphene

  • New function to write interatomic force constants in QE format

  • Calculation of phonon spectral function

  • Calculation of phonon self-energy arising from Fermi-level shift

  • Further functions generalized to 3D

v0.11/2022-03-16

  • Symmetrization of Hamiltonian, dynamical matrix, and coupling

  • Long-range dipole and quadrupole terms of dynamical matrix and coupling

  • 1st and 3rd order of diagrammatic expansion of grand potential

  • Derivatives of delta functions

  • Mapping to supercells with “negative volume”

  • Fixed sign in Marzari-Vanderbilt-De Vita-Payne smearing

  • Interatomic distances are stored together with force constants

v0.10/2022-01-30

  • More forgiving namelist input

  • QE-7.0 support (cDFPT patch)

v0.9/2022-01-06

  • New electron-electron class (incl. supercell mapping)

  • Shared-memory array as subclass of NumPy array

  • Improved handling of XCrySDen and Gaussian cube files

v0.8/2021-11-02

  • QE patches included in source distribution

  • Flexible basis/motif of tight-binding and mass-spring models

  • Improved selection of cDFPT target subspaces

v0.7/2021-10-13

  • Faster Fourier transforms (Hamiltonian, dynamical matrix, coupling)

  • QE-6.8 support (cDFPT patch, optimal Wigner-Seitz weights in EPW)

  • Wannier functions in position representation as part of TB model

v0.6/2021-09-21

  • Mapping of all models to arbitrary commensurate supercells

  • New functions to read and write input of QE phonon codes

  • New Bash script to prevent NumPy’s auto-parallelization

  • Fixed ordering of eigenvectors calculated on 2D mesh

v0.5/2021-07-20

  • Examples run successfully without mpi4py

v0.4/2021-07-09

  • New QE input parameters cdfpt_bnd and cdfpt_orb

  • QE modifications provided as Git patches instead of scripts

  • Mapping of tight-binding and mass-spring models onto supercell

v0.3/2021-06-11

  • Support for _wsvec.dat files

  • Several functions generalized to 3D

  • Improved handling of Bravais lattices

v0.2/2021-05-10

  • pip install elphmod installs helper scripts

v0.1/2021-05-07

  • Initial pre-release