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CHANGELOG.md

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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