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Author SHA1 Message Date
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
Alexander Hampel
c4db7e6867 update documentation to use autosummary 
* 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 
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 
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 
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 
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 
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 
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 
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 
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 
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
Alexander Hampel
f82af2823c update gtest branch master -> main 2021-11-16 12:07:34 -05:00
Nils Wentzell
32e399a384 [cmake] Fix googletest master branch was renamed to main 2021-11-16 12:06:50 -05:00
Alexander Hampel
2350b99193
add indmftpr helper script for dmftproj (#186) 
* helper script to write inmdftpr file
* add init_dmftpr to cmake lists and adapt documentation
* docstring fro init_dmftpr


Co-authored-by: Hermann Schnait <42941106+hschnait@users.noreply.github.com>
Co-authored-by: Alexander Hampel <ahampel@flatironinstitute.org>
 2021-11-16 09:59:04 -05:00
harrisonlabollita
b15e9bef03 docstring fro init_dmftpr 2021-11-16 06:59:32 -07:00
Alexander Hampel
d63f4b1448
Merge pull request #191 from phibeck/w90 
Wannier90Converter abort in case of incorrectly mapped shells
 2021-11-15 15:22:01 -05:00
phibeck
e06653d7bb This fix in the Wannier90Converter makes the function find_rot_mat 
safer to use in case there are errors in finding the correct mapping.
The converter will now abort if the agreement in mapping is below a
user-definable threshold.
 2021-11-15 15:20:08 -05:00
Alexander Hampel
b16374be5f add init_dmftpr to cmake lists and adapt documentation 2021-11-09 08:27:04 -05:00
Harry LaBollita
0d25d7eb15 Update bin/init_dmftpr 
Co-authored-by: Hermann Schnait <42941106+hschnait@users.noreply.github.com>
 2021-11-08 17:03:33 -05:00
Harry LaBollita
0c4c63f917 Update bin/init_dmftpr 
Co-authored-by: Hermann Schnait <42941106+hschnait@users.noreply.github.com>
 2021-11-08 17:03:33 -05:00
harrisonlabollita
ab7d2f5151 add basis from file 2021-11-08 17:03:33 -05:00
harrisonlabollita
df7c885705 fixed edge cases 2021-11-08 17:03:33 -05:00
harrisonlabollita
5ff53d6dc6 minor tweaks 2021-11-08 17:03:32 -05:00
harrisonlabollita
27f642b11d helper script to write inmdftpr file 2021-11-08 17:03:32 -05:00
Alexander Hampel
b8b1b6b77d
Merge pull request #189 from phibeck/calc_density_correction_qe 
Calc_density_correction with Quantum Espresso
 2021-11-04 15:40:10 -04:00
phibeck
48da44eda2 Adapt sumk_dft for charge self-consistency with Quantum Espresso 2021-11-04 15:18:15 -04:00