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
Nils Wentzell
157d5d2549
[doc] Update Changelog for 3.1.0
2022-02-07 17:06:18 -05:00
Dylan Simon
289265af40
[jenkins] remove bouncing email address
2022-01-25 19:33:42 -05:00
Nils Wentzell
3b1d926dae
[ghactions] Correction to build.yml for macos-11
2022-01-24 14:55:00 -05:00
Nils Wentzell
6cae099a1b
[ghactions] Switch back to macos-11 workers as macos-12 ones are not yet available
2022-01-24 14:34:25 -05:00
Nils Wentzell
63d06e5444
[ghactions] Switch from macos-11 to macos-12
2022-01-20 16:33:39 -05:00
Nils Wentzell
60b27ad3c9
[jenkins] Build argument -DBuild_Deps=Always no longer needed, is now the default
2022-01-20 15:38:11 -05:00
Nils Wentzell
4b6cc21a2c
[cmake] Fix warning in FindSphinx.cmake
2022-01-20 15:28:46 -05:00
Nils Wentzell
67e07551f7
[ghactions] Fix: Run llvm install script for version 13 instead of 12
2022-01-20 15:28:32 -05:00
Alexander Hampel
558572de90
Merge pull request #201 from phibeck/w90
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Previous commit still not correct for multiple impurities. For now re…
2021-12-20 15:44:07 -05:00
phibeck
2e8d66ab5c
Previous commit still not correct for multiple impurities. For now restrict to just a single impurity.
2021-12-20 08:14:36 -05:00
Alexander Hampel
3a10b0366a
Merge pull request #200 from phibeck/w90
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Bugfix in Wannier90Converter
2021-12-17 15:34:22 -05:00
phibeck
9a33958161
Bugfix in Wannier90COnverter such that add_lambda can be used for multiple impurities
2021-12-17 14:39:25 -05:00
Alexander Hampel
cd1672cad7
Merge pull request #199 from phibeck/w90
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Make sure Wannier90 Hamiltonian is Hermitian (remove diagonal complex entries)
2021-12-16 16:41:51 -05:00
phibeck
a995f114ae
This fix ensures than in the bloch_basis=False mode the complex diagonal components of the Hamiltonian are zero. If this is not checked it can lead to instabilities in the inversion for G_latt, which is a problem for ReFreq Green's functions
2021-12-15 17:35:39 -05:00
Alexander Hampel
64bbe9925b
Merge pull request #198 from AlynJ/unstable
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elk interface bug fixes
2021-12-15 09:36:12 -05:00
Alyn James
e2c038ae8a
elk interface bug fixs
2021-12-15 12:57:57 +00:00
Nils Wentzell
e58cd8c19d
Bump clang version for github action build from 12 to 13
2021-12-14 17:39:10 -05:00
Nils Wentzell
cdcb46dca9
[cmake] No longer set CPLUS_INCLUDE_PATH and LIBRARY_PATH in triqsvars.sh, already done through cmake target
2021-11-18 16:37:20 -05:00
