LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2025-05-02 13:14:57 +02:00
Code Issues Releases Wiki Activity
1,479 Commits 11 Branches 21 Tags
Commit Graph

65 Commits

Author SHA1 Message Date
Dario Fiore Mosca
8c66f1c04d Symmetric DFT implementation 2025-01-09 12:01:23 +01:00
the-hampel
c8fd1e446a update new vasp h5 interface to new structure 2025-01-09 12:01:23 +01:00
Alexander Hampel
d67d70d7b5 fix read error for tetrahedron data and eigs properties 2025-01-09 12:01:23 +01:00
Alexander Hampel
27a2586089 add missing os import 2025-01-09 12:01:23 +01:00
Dario Fiore Mosca
5ed0ef6da9 Reading vasptriqs.h5 file; reading GAMMA file for non-collinear full csc 2025-01-09 12:01:23 +01:00
Alexander Hampel
a33dfba1bf [vasp] read fermi from vasp h5 archive and write deltaN to vasp h5 archive 2025-01-09 12:01:23 +01:00
Xiao Jiang
fafd625879 Update readElkfiles.py 
During the Elk conversion process, two files, SYMCRYS.OUT and LATTICE.OUT, need to be read. However, after the Elk calculation is completed, there are some blank lines in these files, which leads to recognition failure of readElkfiles.py.  By using line.strip(), non-blank lines can be directly read.
 2024-09-09 20:02:13 +02:00
Nils Wentzell
f134fc8fa3 Replace numpy.lib.pad with numpy.pad 2024-06-21 12:01:14 -04:00
Chia-Nan Yeh
b8a667b3a1
read wannier centres and symmetry kpath from w90 (#253) 
This PR/ commit adds two new features to the w90 converter stored to the h5 archive: 
1. Centres of Wannier functions: This can be obtained using the `read_wannier90_centres()` function. This would also be useful if one wants to shift Wannier centres back to the home unit cells on-the-fly in `dft_tool`. 
2. High-symmetry k-path for band structure: This can be obtained using the `read_wannier90_symm_kpath()` function. 

changes:
* read wannier centres and symmetry kpath from w90
* [fix] w90convert test after fix for kpt_basis stor

---------

Co-authored-by: Alexander Hampel <ahampel@flatironinstitute.org>
 2024-06-03 15:00:01 -04:00
Sophie Beck
7eee3d1c60
This fixes a bug in the Wannier90 Converter when the disentanglement window isn't set by the user (#252) 2024-04-10 15:55:14 -04:00
Alexander Hampel
0c9539ddf0
[build] fix intel f2py build of elk converter (#249) 
* [build] fix intel f2py build of elk converter

* improvements from @wentzell
 2024-03-08 11:06:53 -05:00
Thomas Hahn
3cf71970a5
[build] fix MacOS X build: add ninja as req 
* Print f2py:meson build logs in github actions
* add ninja as requirement
 2024-01-25 16:50:04 -05:00
Alexander Hampel
fbbba5dc95 [fix] w90 conv more generous matching to find fermi 2023-08-02 11:43:46 -04:00
Alexander Hampel
23723bc580 [vasp] change normion default to False 
In coordination with M. Aichorn and O. Peil we decided to change the
default of the normion to False. This is closed to the behavior of the
other converters w90, elk, and wien2k, which will always orthonormalize
all projectors in a unit cell together (normion=False) and not per ion
site (normion=True). Changed tests accordingly.
 2023-07-24 11:30:39 -04:00
Alexander Hampel
999cbb13a2 [fix] deprecated safeconfigparser 2023-07-14 12:30:09 -04:00
Alexander Hampel
1848b3fa25 [w90] fix bug for Gamma only mode 2023-06-27 15:39:00 -04:00
Alexander Hampel
b30559a212 [doc] fixes for Vasp interface and general doc fix 2023-06-19 17:30:02 -04:00
Alyn James
98ae1cf14e doc, log and minor updates 2023-06-19 14:34:47 +01:00
Alexander Hampel
cd3776baca merge origin unstable into alynj/unstable 2023-06-05 09:56:12 -04:00
Alexander Hampel
15746b1d4d fix sphinx doc build by adding a small init function 2023-04-20 17:43:52 -04:00
Alyn James
20dd44bde1 fixed numpy arrays 2023-04-17 10:58:53 +01:00
Alyn James
45696baf9a spectral routines plotpt3d update 2023-04-15 18:30:37 +01:00
Alyn James
d4b43ff9f8 spectral routines update 2023-04-14 23:43:23 +01:00
Oleg Peil
6438a0dbc6 [VaspConverter] fix mapping from shell/ions to corr-shells 2023-03-27 18:55:10 +02:00
Oleg Peil
2b93019874 (style) add proper logging for warnings and debug info 2023-03-24 17:43:19 +01:00
Oleg Peil
1c9190496d [vasp_converter] close input files explicitly 2023-03-24 17:43:19 +01:00
Oleg Peil
d55d8f3911 [proj_shell] change equiv-class index to repr-ion index 2023-03-24 17:43:19 +01:00
Alexander Hampel
295b7f278e fix: fix f2py command for numpy ver >1.22 2023-01-23 15:57:53 -05:00
Alexander Hampel
095f8a0b6a fix: np.int / np.float / np. complex are depracted (np v1.20) / removed (np v1.24) 2023-01-23 15:40:57 -05:00
AlynJ
c202286341
Elk Transport code and subsequent updates (#229) 
* elk-transport
* minor updates
* specify explicitly fortran compiler and python exe in CMAKE

Co-authored-by: Alexander Hampel <ahampel@flatironinstitute.org>
 2023-01-04 17:16:57 -05:00
AlynJ
ce4aed3551
elk-interface bug fixes (#228) 
updated the Elk interface to fix some minor bugs which arose for certain systems with equivalent atoms. I've also included new tests for this interface and collated all of these interface tests in the "test/python/elk" subdirectory.
 2022-11-10 11:11:28 -05:00
mmerkel
8de30d67fe Fix for wannier converter: reordering of orbital/spin order only necessary for vasp 5 2022-10-19 11:28:33 +02:00
Harrison LaBollita
7517add910 transport kmesh check 2022-10-10 15:41:51 -04:00
Alexander Hampel
51d4ef2a27 fix outstanding issues and formatting 2022-10-05 16:29:01 -04:00
Alexander Hampel
d36467402e remove debug output, revert to pre-PR 2022-10-05 16:29:01 -04:00
Dario Fiore Mosca
39f6af050c Non-collinear projectors VASP.6. 2022-10-05 16:29:01 -04:00
Alexander Hampel
fd90cc9c63 BUGFIX: changed character in QE output for reading occupations with 
Co-authored-by: alberto-carta
 2022-04-15 10:55:16 -04:00
mmerkel
0b72ad7fce Updated W90 converter: bug fixes for SOC, code restructured, more tests for add_lambda and bloch_basis 2022-04-15 10:51:37 -04:00
Alexander Hampel
c4db7e6867 update documentation to use autosummary 
* remove manual module reference files
* move hdf5 structure reference to guide
* fix various doc strings
* remove very old update_archive python script for triqs 1.2
* refine main documentation.rst file -> better overview
 2022-03-02 14:13:12 -05:00
acarta
f30d14fbd1 BUGFIX: changed character in QE output for reading occupations with 
negative k vector
 2022-03-01 14:51:37 +01:00
phibeck
2e8d66ab5c Previous commit still not correct for multiple impurities. For now restrict to just a single impurity. 2021-12-20 08:14:36 -05:00
phibeck
9a33958161 Bugfix in Wannier90COnverter such that add_lambda can be used for multiple impurities 2021-12-17 14:39:25 -05:00
phibeck
a995f114ae This fix ensures than in the bloch_basis=False mode the complex diagonal components of the Hamiltonian are zero. If this is not checked it can lead to instabilities in the inversion for G_latt, which is a problem for ReFreq Green's functions 2021-12-15 17:35:39 -05:00
Alyn James
e2c038ae8a elk interface bug fixs 2021-12-15 12:57:57 +00:00
phibeck
e06653d7bb This fix in the Wannier90Converter 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.
 2021-11-15 15:20:08 -05:00
phibeck
2d6f66cbb8 Update Documentation of W90 Converter 2021-09-28 14:32:30 -04:00
phibeck
17ac9209e3 Bugfix if using bloch_basis = True and multiple inequivalent shells 2021-09-28 14:32:29 -04:00
Alexander Hampel
a1b5421864 fix for python binary, c order for arrays, and NiO tutorial 2021-08-16 12:51:55 -04:00
H. L. Nourse
75a7749180 fixed normalization of kwghts to allow symmetries - very tunnel visioned and haven't checked anything else 2021-06-22 14:44:17 +10:00
Nils Wentzell
3648fd74e8 Automated porting to triqs + meshes + nda 2021-05-26 17:59:50 -04:00