Changelog

Unstable

Changes on the unstable branch that are not part of a release yet. Rename this section to the version number when the next release is cut.

VASP

  • Add KPOINTS_OPT band conversion from vaspout.h5: when LOCPROJ_OPT data are available, the converter writes dft_bands_input for band/spectral workflows, applying the same PLO config settings (EWINDOW, TRANSFORM, NORMALIZE, and optional EFERMI) as the regular VASP conversion, and stores the high-symmetry k-path labels

  • Run DMFT on the irreducible Brillouin zone: convert_dft_input(use_ibz=...) reduces the data to the irreducible k-points, sets symm_op = 1 and writes the correlated-shell symmetry operations (real-harmonic rotations for l = 0, 1, 2 and atom permutations, built from the space group in vaspout.h5) to dft_symmcorr_input, so that DFTTools and ModEST restore the full-BZ average by symmetrization. Enabled by default when VASP used symmetry and vaspout.h5 holds the symmetry data, and only when it is known to work: correlated shells with l <= 2, a symmetry-closed orbital set with an orthonormal TRANSFORM, all equivalent atoms projected, no spin-orbit coupling, and the symmetrized IBZ occupation and local levels reproduce the full grid within ibz_tol (1e-3). Otherwise the converter falls back to the full grid with a note; use_ibz=True raises instead. The VASP Driver passes use_ibz through for CSC runs

Wien2k

  • Read the high-symmetry k-path labels from the end of case.outband and store them as kpts_labels / kpts_labels_idx in dft_bands_input, matching the VASP band conversion

test

  • Check that the Wannier and Bloch basis conversions of the same wannier90 run describe the same operator, by downfolding the Bloch Hamiltonian with the projectors and comparing with the Wannier one, P(k) H(k) P(k)^dag = H_W(k). h5diff only compares each archive with its own frozen reference and cannot catch an error present in both modes

Version 4.0.0

dftkit version 4.0.0 is the first release of the toolkit and is compatible with TRIQS version 4.0.0. dftkit bundles the DFT-code interfaces that turn the output of various DFT codes into the TRIQS-compatible HDF5 format consumed by DFTTools, providing a modern, modular successor to the converters historically shipped with DFTTools. For each supported code it provides a converter and, where available, a driver for charge self-consistent DFT+DMFT calculations.

We thank all contributors: Markus Aichhorn, Jennifer Coulter, Michel Ferrero, Olivier Gingras, Thomas Hahn, Alexander Hampel, Alyn James, Harrison LaBollita, Henri Menke, Olivier Parcollet, Oleg E. Peil, Malte Schüler, Priyanka Seth, Dylan Simon, Nils Wentzell, Manuel Zingl

Find below an itemized list of changes in this release.

General

  • Port the DFT converters (Elk, Wien2k, Wannier90, generic H(k), VASP/PLOVasp) from the triqs_dft_tools repository

  • Port the dmftproj Fortran component used by the Wien2k interface from triqs_dft_tools

Drivers

  • Add drivers that wrap the DFT executable for charge self-consistent DFT+DMFT runs, covering Quantum Espresso, Wien2k, Abinit and VASP

VASP

  • Add a VASP driver for charge self-consistent DFT+DMFT calculations

  • Warn on misplaced or unknown tags in the PLOVASP configuration

  • Read VASP ICHARG=5 miscellaneous input from vaspout.h5

Wannier90

  • Add ABINIT support to Wannier90Converter for charge self-consistent calculations

Fix

  • Fix a bug in the deltaN write for the Quantum Espresso and Abinit interfaces

doc

  • Document the converter + driver architecture and the per-code interface table

  • Rework the landing page and documentation index

build

  • Compatible with TRIQS 4.0.0 and the latest app4triqs/4.0.x skeleton