Alexander Hampel
692bc85c9e
write deltaN only to vasp h5 if present, write to GAMMA text file only for old interface
2024-10-23 15:17:51 +02:00
Dario Fiore Mosca
75fbb9cbdb
Reading vasptriqs.h5 file; reading GAMMA file for non-collinear full csc
2024-10-23 15:17:51 +02:00
Alexander Hampel
f57080a6af
[vasp] read fermi from vasp h5 archive and write deltaN to vasp h5 archive
2024-10-23 15:17:51 +02:00
Alexander Hampel
6424567335
[feat] use new .values() functionality of meshes
2024-08-13 09:06:38 -04:00
Alexander Hampel
a87276b6c4
[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 20:35:41 -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
Alexander Hampel
d5db329d22
[fix] calc_density_correction: see issue #250
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* 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
b355173cf1
[feat] improved standard behavior of block struct ( #248 )
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* 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
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
fbbba5dc95
[fix] w90 conv more generous matching to find fermi
2023-08-02 11:43:46 -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
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
Alyn James
d4b43ff9f8
spectral routines update
2023-04-14 23:43:23 +01:00
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
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
merkelm
a072a5450f
Fixed DC formulas with SOC ( #227 )
2022-10-26 12:55:18 -04:00
Alexander Hampel
143fde4b2c
fix obsolote iw_or_w param in calc_mu
2022-07-04 16:50:52 -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
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
hschnait
660807fe25
Small bugfix in sumkdft
2022-03-08 18:22:57 +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
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
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
48da44eda2
Adapt sumk_dft for charge self-consistency with Quantum Espresso
2021-11-04 15:18:15 -04:00
Nils Wentzell
6a8d838b20
from_L_G_R requires a Green function with data layed out in C-order
2021-05-26 17:59:50 -04:00
