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
phibeck
345fd14a39
feat: optical prop with Wannier90 and WannierBerri
...
All existing transport features from SumkDFTTools are now integrated in sumk_dft_transport.py as functions.
feat: new code = "wannier90"
refactor: free functions instead of sum_k members
If code is chosen as wannier90:
feat: compute transport function
feat: compute OC in Wannier or Hamiltonian basis
feat: compute intra- and interband contributions separately in OC
2023-03-23 12:24:38 -04:00
Alexander Hampel
45749529ec
add calc_mu test and pep8 format
2023-03-21 09:34:49 -04:00
Alexander Hampel
88094c0f92
outsource calc_DC_from_density into util.py and cleanup
2023-03-21 09:34:49 -04:00
alberto-carta
0d25aefc73
Corrections for new calc_dc and calc_mu
...
* typos and subbed check in spin polarized calculations for quantum espresso with a warning when computing the deltaN
* fixed typos in comments
* removed legacy mode maintaining only compatibility layer and switched to old (<3.10) python syntax
* added target density output in mu finder for brent and newton, refactored tunit test for DC, changed some comments
2023-03-21 09:34:49 -04:00
alberto-carta
d4f3c48784
Added 2 new methods to find chemical potential, refactored DC calculation with stateless function while keeping legacy code
2023-03-21 09:34:49 -04:00
alberto-carta
d68d6d8974
removed preconditioned newton in favor of brent
2023-03-21 09:34:49 -04:00
alberto-carta
27bdb61136
Added multiple zero finding methods to sumk.calc_mu
2023-03-21 09:34:49 -04:00
Alexander Hampel
03aa19b90d
fix: extract_G_loc missing Sigma_imp issue #233 ( #234 )
2023-02-28 14:46:41 -05:00
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
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 )
...
* 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
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 )
...
* 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
