LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-06-29 00:15:00 +02:00
Code Issues Releases Wiki Activity

update changelog for 3.1.x

Browse Source
This commit is contained in:
Alexander Hampel 2022-03-01 16:59:27 -05:00
parent 7d934429d4
commit 9a512320d2
1 changed files with 42 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

44
doc/ChangeLog.md
View File

@ -4,8 +4,48 @@
## Version 3.1.0
DFTTools Version 3.1.0 is a major release that
release for TRIQS 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](https://github.com/TRIQS/app4triqs) 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.
### 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