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
97afc3061e
fix misusage of GfImFreq in create_gf
2022-10-05 16:28:31 -04:00
Alexander Hampel
143fde4b2c
fix obsolote iw_or_w param in calc_mu
2022-07-04 16:50:52 -04:00
Alexander Hampel
213016ee1c
fix transport test, allow for parallel execution of tests
2022-04-20 11:36:10 -04:00
Alexander Hampel
66b3719c9b
improve performance of extract Gloc by factor 5! huge cleanup
2022-04-20 11:36:10 -04:00
Alexander Hampel
a36f2fdc61
fix spaghettis function and update test
2022-04-20 11:36:10 -04:00
Jonathan Karp
bb4682fafa
warning in extract_G_loc if SumkDFT and Sigma have different mesh
2022-04-20 11:36:10 -04:00
Jonathan Karp
5f2a0c763e
make mesh parameter in lattice_gf a triqs mesh object
2022-04-20 11:36:10 -04:00
Jonathan Karp
5c8071a6ac
update docstrings and give warning in lattice_gf if with Sigma and mesh is given
2022-04-20 11:36:10 -04:00
Jonathan Karp
fc893a0f48
use mesh from Sigma instead of Sumk in lattice_gf
2022-04-20 11:36:10 -04:00
Jonathan Karp
1e7c66805f
fix bugs and tests
2022-04-20 11:36:10 -04:00
Jonathan Karp
6df75d8c39
bug fixes
2022-04-20 11:36:10 -04:00
Jonathan Karp
ec8da69e34
edit SumKDFT class to take gf mesh at initialization and force Sigma to have that mesh
2022-04-20 11:36:10 -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
d6e04091b0
Merge pull request #208 from hschnait/new_gf_struct
...
Modify gf_struct to be in line with triqs/3.1.x
2022-03-09 12:22:06 -05:00
Alexander Hampel
320b2d2dfd
remove gf_struct_flatten function and replace with triqs version
2022-03-09 09:15:10 -05:00
Hermann Schnait
23d689f8f7
Issue a Warning when old gf_struct is provided
2022-03-09 12:23:26 +01:00
hschnait
c2a53ab835
Update Unit-Tests for new gf_struct
2022-03-08 18:49:40 +01:00
hschnait
c8806ddda8
Updatye SumkDFT_Tools to new gf_struct
2022-03-08 18:49:12 +01:00
hschnait
660807fe25
Small bugfix in sumkdft
2022-03-08 18:22:57 +01:00
hschnait
33200f9b8a
Add backwards-compatibility in constructor of block_strucutre
2022-03-08 18:21:32 +01:00
hschnait
cbeb26cc7f
Update trans_basis for new gf_struct convention.
2022-03-08 17:47:36 +01:00
hschnait
abf70b6ead
Update map_gf_struct_solver function to new gf_struct convention
2022-03-08 17:38:50 +01:00
hschnait
0a95ffd9d0
Modify block_structure for new gf_struct convention.
2022-03-08 17:22:48 +01:00
Hermann Schnait
9bac476c5f
Use rotloc matrix in add_dc only when use_rotations is True (Issue #190 )
2022-03-08 09:39:09 -05:00
hschnait
a8338819f0
Update SumkDFT for new gf_struct
2022-03-08 14:35:01 +01:00
hschnait
9ae739afd0
Update Docstrings in SK properties
2022-03-08 11:19:58 +01:00
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
Alexander Hampel
7d934429d4
Merge pull request #206 from Lidra1/unstable
...
BUGFIX: negative k vectors in QE nscf.out
2022-03-01 12:51:39 -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
Hermann Schnait
64dd1cb167
Update docstring for extract_G_loc concering n_inequiv_shells and n_corr_shells
2022-03-01 09:31:01 +01:00
phibeck
3cd95dcd02
Bugfix for analyse_block_structure in sumk_dft
...
This caused inconsistencies between the shapes of Hloc and density_matrix,
since they were in the shape of n_corr_shells vs n_inequiv_shells, respectively.
2022-02-18 16:38:01 -05:00
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
48da44eda2
Adapt sumk_dft for charge self-consistency with Quantum Espresso
2021-11-04 15:18:15 -04:00
Jonathan Karp
3b9a9dab9c
vectorize loop over frequencies in spaghettis
2021-10-13 17:37:33 -04:00
Jonathan Karp
baec3b2f31
vectorize loop over frequency in dos functions and add tests
2021-10-13 14:09:48 -04:00
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
hschnait
b924f85fde
Bugfixes in blockstructure.py for the case of #corr_shells != #ineq_shells
2021-08-31 08:01:12 +02:00
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
