Alexander Hampel
7d02483a54
change NiO tutorial scripts to reflect changes to sumk
2022-04-22 18:29:38 -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
d735c4a3b7
Merge pull request #203 from materialstheory/unstable
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Updated W90 converter: bug fixes for SOC, code restructured, more tests
2022-04-20 09:15:26 -04:00
mmerkel
a913c07592
Split wannier90 tests up
2022-04-19 17:03:49 +02:00
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
Nils Wentzell
50e50da931
Update 3.1 easybuild script with sha256 of release tarball
2022-03-24 10:15:19 -04:00
Alexander Hampel
d2f7326a80
automatically use version number set by cmake in doc
2022-03-10 13:25:16 -05:00
Alexander Hampel
6c94c72a8f
update README
2022-03-09 12:28:30 -05:00
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
d28fe3c1ef
Update Changelog
2022-03-09 12:23:54 +01:00
Hermann Schnait
23d689f8f7
Issue a Warning when old gf_struct is provided
2022-03-09 12:23:26 +01:00
Hermann Schnait
4c44dbe2af
Remove tkinter import (don't know how this ended up in the code)
2022-03-09 10:07:10 +01:00
hschnait
507fe32308
Update Unit-Tests to new gfstruct
2022-03-08 18:50:17 +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
9a512320d2
update changelog for 3.1.x
2022-03-01 17:32:26 -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
Alexander Hampel
94630a4495
Merge pull request #205 from phibeck/sumk_bugfix
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Bugfix for analyse_block_structure in sumk_dft
2022-03-01 12:01:03 -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
Nils Wentzell
b12eebdf1b
Merge remote-tracking branch 'app4triqs-remote/unstable' into unstable
2022-02-28 15:20:12 -05:00
Nils Wentzell
58298e35ea
Merge remote-tracking branch 'app4triqs-remote/3.1.x' into unstable
2022-02-28 15:18:51 -05:00
Nils Wentzell
125eddfa7c
[doc] Minor formatting correction in doc/documentation.rst
2022-02-28 11:57:08 -05:00
Nils Wentzell
b74b87fc4b
Bump version number in conda/meta.yaml
2022-02-24 17:51:08 -05:00
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
Nils Wentzell
b5a85e3034
Squash app4triqs/3.1.x to reduce skeleton history when tracking
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Co-authored-by: Dylan Simon <dylan@dylex.net>
Co-authored-by: Alexander Hampel <ahampel@flatironinstitute.org>
2022-02-17 17:04:28 -05:00
Alexander Hampel
8362b69e28
properly load module and add toctree for class generation
2022-02-17 16:42:44 -05:00
Alexander Hampel
d9c66bf77f
enable autosummary in sphinx
2022-02-17 16:42:44 -05:00
Nils Wentzell
dcb5456162
Update template for easybuild config file
2022-02-16 10:25:50 -05:00
Nils Wentzell
4f183b9bb2
Run port_to_triqs3 script
2022-02-10 15:34:45 -05:00
