See Git commits for more detailed list of changes.
- 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
- Support for
mpi4py
version 4.0.0 - Loading of .xyz files (needed for i-PI example) was broken in version 0.27
- 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
- Small but relevant bugfix in new EPW interface
- 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)
- 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
- 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
- Import of Wannier Hamiltonian from RESPACK
- Export of dynamical matrices from MD driver
- 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
- 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
- Several bugfixes related to supercells and long-range components
- Experimental long-range part of sparse dynamical matrix and coupling
- 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
- 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
- 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
- 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
- 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
)
- 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)
- 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
- 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
- More forgiving namelist input
- QE-7.0 support (cDFPT patch)
- New electron-electron class (incl. supercell mapping)
- Shared-memory array as subclass of NumPy array
- Improved handling of XCrySDen and Gaussian cube files
- QE patches included in source distribution
- Flexible basis/motif of tight-binding and mass-spring models
- Improved selection of cDFPT target subspaces
- 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
- 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
- Examples run successfully without
mpi4py
- New QE input parameters
cdfpt_bnd
andcdfpt_orb
- QE modifications provided as Git patches instead of scripts
- Mapping of tight-binding and mass-spring models onto supercell
- Support for
_wsvec.dat
files - Several functions generalized to 3D
- Improved handling of Bravais lattices
pip install elphmod
installs helper scripts
- Initial pre-release