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Code Issues Releases Wiki Activity
1,440 Commits 10 Branches 21 Tags 87 MiB
7f4cb056c1
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142 Commits

Author SHA1 Message Date
phibeck
7f4cb056c1 cleaning up of optics part using wannierberri 2024-08-15 15:02:28 -04:00
Nils Wentzell
a385cc3861 Use scipy.integrate.simpson instead of scipy.integrate.simps (#255) 2024-07-01 10:56:23 +00:00
Nils Wentzell
3ff06e51e2 Replace numpy.lib.pad with numpy.pad 2024-06-21 12:01:06 -04:00
Nils Wentzell
1753594cfd Fix compatibility against numpy 2.0 2024-06-21 11:56:28 -04:00
Alexander Hampel
b58f676d02 [feat] add option to use DLR mesh in Sumk (#254) 
allow using the MeshDLRImFreq to be used as general Sumk mesh during the DMFT loop for all functions.
 2024-05-26 20:54:07 -04:00
Alexander Hampel
10bf947083 [feat] introduce dc_imp_dyn for dynamic part of interaction 2024-05-13 12:00:37 -04:00
Alexander Hampel
48efe10950 [feat] allow dict/np.ndarrays input in symm_deg_gf 2024-04-10 17:46:11 -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
5aba02768b [doc] fix typo in doi id of DC function 2024-04-09 09:55:02 -04:00
Alexander Hampel
d5db329d22 [fix] calc_density_correction: see issue #250 
* fix not initialized variable Glatt_iw
* add simple run tests for all 4 DFT codes to test at least if
  calc_density_correction runs without errors
* small formatting fixes
 2024-03-15 20:46:55 -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
Alexander Hampel
b355173cf1
[feat] improved standard behavior of block struct (#248) 
* previously the default gf_struct_solver had keys up / down,
inconsistent with the default behavior after analyse_block_structure was
run: up_0 / down_0. Now the default solver structure always has the _0
in the key.
* old behavior resulted in error when analyse_block_structure was called
twice
* fixed analyse block structure tests with new changes
* to correctly use analyse_block_structure use now
extract_G_loc(transform_to_solver_blocks=False)
* changed density_matrix function to use directly extract_G_loc() if
using_gf is selected.
* print deprecation warning in density_matrix, same can be achieved via
extract_G_loc and [G.density() for G in Gloc]
* new function density_matrix_using_point_integration()
* enforce in analyse block structure that input dm or G is list with
length of n_corr_shells
* correct doc string for how include_shells are given
* fixed other tests accordingly
* fixed small bug in initial block structure regarding length of lists
 2024-02-26 14:50:24 -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
194cc57714 [fix] scipy.compress depr -> numpy.compress 2024-01-22 15:13:44 -05:00
Alexander Hampel
4951b15fa4 [feat] allow dc_imp to be a triqs Gf object (freq dependent) 2023-12-12 12:32:10 -05:00
Alexander Hampel
bd88140192 [fix] incorrect numpy data type for Max OS ARM 2023-10-24 16:14:20 -04:00
Alexander Hampel
09eaa7a378 [doc] add util module to autodoc 2023-09-03 11:31:30 +02:00
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
901722ad58 [fix] issue #216 correctly use beta when calling density on MeshReFreq 2023-06-28 16:18:43 -04:00
Alexander Hampel
406d3a2df4 [clean] remove Gf indices and remove calc_dc_for_density (unused) 2023-06-28 16:16:18 -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
Alexander Hampel
59bef9f5f8 minor doc fixes 2023-06-19 16:38:50 -04:00
Alyn James
98ae1cf14e doc, log and minor updates 2023-06-19 14:34:47 +01:00
Alexander Hampel
deec8f5a5e fix docstrings and add example for automethod 2023-06-09 11:47:36 -04:00
Alexander Hampel
5ae4949313 [style] format and doc strings 2023-06-07 09:53:19 -04:00
Alexander Hampel
cd3776baca merge origin unstable into alynj/unstable 2023-06-05 09:56:12 -04:00
Alexander Hampel
38fbfbdca5 fix omega_min / max to w_min / w_max 2023-06-05 09:38:57 -04:00
Alexander Hampel
89f72dee02 [fix] update mpi.all_reduce calls 52bccac 2023-06-02 10:51:48 -04:00
Nils Wentzell
beb9fc6fc6 Changes to restore compatibility with gf v2 triqs developments 2023-05-25 09:57:20 -04:00
Alexander Hampel
6b4ebc022a [fix] extract_G_loc for default call when no Sigma is set 2023-05-12 12:47:17 -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
ac70d962fa removed copies 2023-04-15 18:35:01 +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
77ca9b614b fix: read_input_from_hdf error check was not working 2023-03-23 17:40:54 -04:00
Alexander Hampel
37c3d984c6 fix: srvo3 transport test after DC PR 2023-03-23 13:52:35 -04:00
Alexander Hampel
c6e755ef07 refactor & fix: merge the two read functions and small fixes 
fix: add asserts for spin calculations and disent
 2023-03-23 12:57:15 -04:00
Alexander Hampel
ee10eaea50 style: pep8 autoformat 2023-03-23 12:28:53 -04:00
phibeck
468cf6efc7 refactor: simplify code in computing velocities 2023-03-23 12:26:22 -04:00
phibeck
d4ef98edfd test: correct broken tests and append new one 2023-03-23 12:26:22 -04:00
phibeck
e949d4c1b0 fix: velocities from WannierBerri now correctly implemented 
fix: transport function not implemented if using symmetries

feat: computing OC in Wannier or Hamiltonian basis

feat: computing intra- and interband contributions separately in OC
 2023-03-23 12:26:22 -04:00
phibeck
d5e6d60258 remove any transport from sumk_dft_tools.py 2023-03-23 12:26:22 -04:00