LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-11-13 01:23:50 +01:00
Code Issues Releases Wiki Activity
1,418 Commits 10 Branches 21 Tags 85 MiB
13dd62d6bb
Commit Graph

1418 Commits

This Branch
This Branch
All Branches
Author SHA1 Message Date
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
Alexander Hampel
8fb173ef5a
Merge pull request #185 from jkarp314/vectorize_omega 
Vectorize omega when calculating spectral function
 2021-10-14 08:12:30 -04:00
Jonathan Karp
3b9a9dab9c vectorize loop over frequencies in spaghettis 2021-10-13 17:37:33 -04:00
Jonathan Karp
baec3b2f31 vectorize loop over frequency in dos functions and add tests 2021-10-13 14:09:48 -04:00
Alexander Hampel
da260535d2 fix package information in doc installation and some broken links 2021-09-30 12:17:50 -04:00
Alexander Hampel
c0242118b0
Merge pull request #180 from phibeck/w90 
- Documentation update of the w90 interface
- fix bloch basis version of w90 converter
 2021-09-29 10:00:49 -04:00
phibeck
2d6f66cbb8 Update Documentation of W90 Converter 2021-09-28 14:32:30 -04:00