dft_tools/doc/ChangeLog.md

(changelog)=

Changelog

unstable

• updated github work flow to match triqs unstable requisites
• sumk_dft_tools.py rewritten to have single routines to calculate DOS, spaghettis and (Elk specific for now) spectral contours
• occupied DOS can be calculated (sumk_dft_tools.occupations() is needed to be calculated first)
• analysis.rst and conv_elk.rst updated to improve routine descriptions and includes example figures
• updated Elk tests and rewritten test scripts (.h5 files remain unchanged)
• New converter routines to read in Elk data for sumk_dft_tools.spectral_contours() (Elk k-mesh generator and checker needs to be optimized as it’s currently slow). commented out Elk “bandcharacter” conversion from Elk converter and Elk DFT+DMFT PDOS code which used it (this method needs to be checked)
• SumK requires now to pass a mesh on init to clarify the mesh on which it operates
• rename / unify name of sumk.Sigma_imp_iw and sumk.Sigma_imp_w -> sumk.Sigma_imp
• remove iw_or_w arguments

Version 3.1.0

DFTTools Version 3.1.0 is a release that * is compatible with TRIQS 3.1.x * includes a major update for the Wannier90 converter (see below for details) * updates sumk_dft to allow for charge self-consistent DFT+DMFT calculations with Quantum Espresso (dm_type = ‘qe’) * adds a indmftpr helper script to prepare the case.indmftpr file for the dmftproj program * uses the latest app4triqs/3.1.x skeleton

Wannier90 Converter

• allow for charge self-consistent DFT+DMFT calculations
• spin-orbit coupling implemented
• option to add a local spin-orbit term to t2g local Hamiltonian (for now just for a single impurity. Fixed in next version)
• additional choices and added checks for different bases (rot_mat): hloc_diag, wannier (already implemented previously), none
• code restructured, more tests
• MPI speedup of the Fourier transform
• added new test in w90_convert.py for rot_mat_type=‘hloc_diag’
• update documentation of W90 Converter
• bugfix: This fix makes the function find_rot_mat() safer to use in case there are errors in finding the correct mapping. The converter will now abort if the agreement in mapping is below a user-definable threshold.

Change in gf_struct

• In line with TRIQS 3.1.x, the form of the Green’s function’s structure (gf_struct) has been modified (see triqs changelog for more information)
• Instead of gf_struct = [("up", [0, 1]), ("down", [0, 1])], the new convention uses gf_struct = [("up", 2), ("down", 2)]
• This modifies the form of gf_struct_solver (and sumk) in block_structure and SumkDFT as well.
• Backwards-compatibility with old, stored block_structure objects is given, however a warning is issued.
• A helper-function triqs.gf.block_gf.fix_gf_struct_type(gf_struct_old) is provided in triqs to manually bring gf_structs to the new form.

Documentation

• change to read the docs sphinx theme
• clean up various doc files
• use autosummary to build reference documentation
• update Vasp tutorials
• update Wannier90 documentation to reflect new features

Cmake

• require triqs3.1+ in debian package dependencies
• bump required TRIQS Version to 3.1

Other changes

• bugfix for analyse_block_structure in sumk_dft
• bugfix in blockstructure module for the case of #corr_shells != #ineq_shells
• fix float comparison tolerances and few minor things in tests
• Vasp Converter: fixed normalization of kwghts to allow symmetries
• bugfix in Elk converter when creating the symmetry matrices of low symmetry systems with multiple equivalent atoms
• vectorize various loops in dfttools
• fix various from_L_G_R calls that require now data layed out in C-order
• use nda over TRIQS_RUNTIME_ERROR in dos_tetra3d
• changed fermi weights from np array complex to float in accordance with h5 structure
• expose parameter max_loops in sum_k.calc_mu dichotomy

Thanks to all commit-contributors (in alphabetical order): Sophie Beck, Alexander Hampel, Alyn James, Jonathan Karp, Harry LaBollita, Max Merkel, H. L. Nourse, Hermann Schnait, Nils Wentzell, @70akaline

Version 3.0.0

DFTTools Version 3.0.0 is a major release that

• is compatible with TRIQS versions 3.0.x
• introduces compatibility with Python 3 (Python 2 is no longer supported)
• is now aligned with the general app4triqs application skeleton
• brings a major rework of the VASP interface, including thorough documentation, tutorials, a new Hamiltonian mode, the option to select bands instead of an energy window, and many small bugfixes.
• brings a major update of the block structure functionalities especially for SOC calculations, with detailed documentation and tutorials. Allows more control over the block structure coming from DFT, cutting out certain orbitals or throwing away off-diagonal elements when preparing input for the solver.
• New option in dmftproj to select the projection window using band indices instead of energie

Restructuring

To be aligned with other applications for TRIQS, various files and folders had to be moved to new locations. The c++, fortran and python parts all are now in separate folders. The converter files have been more logically split into their own folders and name spaces. For example the Vasp converter is now located under python/triqs_dft_tools/converters/vasp.py. Especially the test folder structure was adapted to fit to the app4triqs skeleton, which separate folders for C++ and python tests.

Dependency Management

We are managing the interdependencies of the various library components of triqs now using cmake. Per default cmake will pull those dependencies from their corresponding GitHub repositories, build them, and install these components together with TRIQS, unless they are found in your system. This behavior can be altered using the additional cmake options

• -DBuild_Deps="Always" - Always build dependencies, do not try to find them
• -DBuild_Deps="Never" - Never build dependencies, but find them instead

during the configuration step. See also the TRIQS documentation for more detailed instructions.

Other Changes:

• Run port_to_triqs3 script
• Port py files to python3
• Update triqs python module name
• synchronize dfttools with app4triqs structure
• rename all h5 test archives according to test_name.ref.h5
• Changed ‘orb’ parameter to ‘ish’ for consistency in function summ_deg_gf in file sumk_dft.py
• small fix to read_inp_from_h5 function of Sumk
• renamed converters from app_converter.py to app.py
• look at the mesh of each shell of Sigma_imp, not just the first shell
• add function to find min and max of band energy, and add warning to set_Sigma if its mesh is smaller than the energy bounds
• warning for set_Sigma if ReFreqMesh is too small
• fixed a index bug that produced empty projectors for a unit cells with multiple shells in the VASP converter
• fixed a slicing bug for the calculation of the target density in the VASP converter, which selected 1 band less in the correlated window than required.
• added printout of complex part of local Hamiltonian in the Vasp converter
• doc on automatic basis rotations
• Bugfix in calculate_density_matrix for purely imaginary off-diagonals
• revamping the VASP interface documentation. Rewrote the interface with VASP guide. Removed the unused in doc/vasp. Start for SVO VASP tutorial as ipynb
• changed ref file for block structure test, since the order in dicts is not guaranteed the test failed as the order in py3 changed
• Vasp Converter: efermi is now read from LOCPROJ if DOSCAR does not contain it yet
• E-Fermi is read from DOSCAR not from LOCPROJ
• Added Tutorial for basis rotations: Sr2MgOsO6 w/o SOC
• Vasp converter add kpts and kpts_basis to h5
• many adjustments to Block structure and rotations including option to throw away certain parts of BlockGf
• implemented multiple ncsf VASP cycles
• Ignore imaginary part of the density when calculating mu
• Adjust hdf5 usage to changes in triqs
• Calculate diagonalization in solver blocks
• Do not use deprecated set_from_inverse_fourier
• add SOC tutorial
• add Block structure tutorial
• adding detailed Vasp tutorial
• Vasp converter now supports Hamiltonian mode
• Move setup files into separate bash scripts and adjust README
• Update README file with more detailed instructions

Thanks to all commit-contributors (in alphabetical order): Markus Aichhorn, Alexander Hampel, Gernot Kraberger, Oleg Peil, Hermann Schnait, Malte Schueler, Nils Wentzell, Manuel Zingl

Version 2.2.1

DFTTools Version 2.2.1 makes the application available through the Anaconda package manager. We adjust the install pages of the documentation accordingly. We provide a more detailed description of the changes below.

• Add a section on the Anaconda package to the install page
• Add a LICENSE and AUTHORS file to the repository

Version 2.2.0

• Ensure that the chemical potential calculations results in a real number
• Fix a bug in reading Wien2k optics files in SO/SP cases
• Some clarifications in the documentation
• Packaging/Jenkins/TRIQS/Installation adaptations

This is to a large extend a compatibility release against TRIQS version 2.2.0

Thanks to all commit-contributors (in alphabetical order): Markus Aichhorn, Dylan Simon, Erik van Loon, Nils Wentzell, Manuel Zingl

Version 2.1.x (changes since 1.4)

• Added Debian Packaging
• Compatibility changes for TRIQS 2.1.x
• Jenkins adjustments
• Add option to measure python test coverage
• VASP interface (and documentation)
• Added thermal conductivity in transport code (and documentation)
• BlockStructure class and new methods to analyze the block structure and degshells
• Multiple fixes of issues and bugs
• Major updates and restructuring of documentation

Thanks to all commit-contributors (in alphabetical order): Markus Aichhorn, Gernot J. Kraberger, Olivier Parcollet, Oleg Peil, Hiroshi Shinaoka, Dylan Simon, Hugo U. R. Strand, Nils Wentzell, Manuel Zingl

Thanks to all user for reporting issues and suggesting improvements.