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dft_tools
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133 Commits

Author SHA1 Message Date
Alexander Hampel 854a856c39 improvements from @wentzell 2024-03-08 09:11:07 -05:00
Alexander Hampel 20e94df2e0 [build] fix intel f2py build of elk converter 2024-03-07 15:44:31 -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
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