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
Alexander Hampel
1c3e88fcfe
fix: add backward compatibility layer for dft_code flag
2023-01-23 15:00:47 -05:00
AlynJ
c202286341
Elk Transport code and subsequent updates ( #229 )
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* 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 )
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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
merkelm
a072a5450f
Fixed DC formulas with SOC ( #227 )
2022-10-26 12:55:18 -04:00
Harry LaBollita
031ba1ea40
Fixes issue with projected A(k,w) ( #225 )
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* projected Akw fixed
* assert statement on ishell for PR #225
Co-authored-by: Harrison LaBollita <hlabolli@asu.edu>
2022-10-25 09:27:36 -04:00
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
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
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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
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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
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* 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
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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
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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
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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
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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
