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
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 )
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* 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
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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
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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
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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
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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
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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
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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
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- 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
phibeck
17ac9209e3
Bugfix if using bloch_basis = True and multiple inequivalent shells
2021-09-28 14:32:29 -04:00
Alexander Hampel
ec1b336f75
Update AUTHORS.txt
2021-09-24 15:55:33 -04:00
Alexander Hampel
03a85c94fa
bump version up to 3.1 from app4triqs
2021-09-17 15:55:46 -04:00
Alexander Hampel
772120979a
add logos for Flatiron and Simons Foundation
2021-09-17 15:53:45 -04:00
Nils Wentzell
4064207dd0
[cmake] Require triqs3.1+ in debian package dependencies
2021-09-17 15:33:19 -04:00
Nils Wentzell
35fc17f807
[cmake] Bump required TRIQS Version to 3.1
2021-09-17 15:27:58 -04:00
Nils Wentzell
0725799054
[cmake] Bump app4triqs version number to 3.1.0
2021-09-17 15:27:42 -04:00
Alexander Hampel
29c7c337b1
merge latest app4trqs skeleton changes
2021-09-17 14:24:22 -04:00
hschnait
b924f85fde
Bugfixes in blockstructure.py for the case of #corr_shells != #ineq_shells
2021-08-31 08:01:12 +02:00
Nils Wentzell
e2332d4de6
[doc] Make sure to install ttf, woff2 and eot files
2021-08-18 16:45:44 -04:00
Alexander Hampel
17eee7a13d
final version of the new rtd design update
2021-08-18 16:29:33 -04:00
Alexander Hampel
a06301304f
change to read the docs sphinx theme
2021-08-18 16:29:33 -04:00
Alexander Hampel
f66848f303
fix Vasp INCAR for NiO example
2021-08-16 12:58:22 -04:00
Alexander Hampel
a1b5421864
fix for python binary, c order for arrays, and NiO tutorial
2021-08-16 12:51:55 -04:00
Alexander Hampel
d5401cb4c0
Merge pull request #173 from thenoursehorse/plovasp-kweight-fix
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Normalization of kwghts in plovasp
2021-06-23 08:33:01 -04:00
H. L. Nourse
75a7749180
fixed normalization of kwghts to allow symmetries - very tunnel visioned and haven't checked anything else
2021-06-22 14:44:17 +10:00
Dylan Simon
4a74b446a2
[jenkins] set OMP_NUM_THREADS
2021-06-15 10:13:55 -04:00
Nils Wentzell
84d45485f9
[ghactions] Install libomp in Ubuntu setup
2021-06-11 09:25:32 -04:00
Hermann Schnait
db8a7e543e
Bugfix in block_structure.py
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In the (rare) case that one has multiple shells with different number of orbitals (e.g. p-d-systems) the old code crashed when converting GFs from the second shell as matrix dimensions were not fitting (the tmp matrix was always created for the first shell).
2021-06-09 14:28:46 -04:00
Nils Wentzell
1c6d29d6a3
[cmake] For ANALYZE_SOURCES=ON run cppcheck in c++20 mode
2021-06-07 14:20:10 -04:00
Nils Wentzell
31649d25b2
[cmake] Bump version requirement to 3.12.4 for cxx_std_20 availability
2021-06-07 14:11:19 -04:00
Nils Wentzell
755381be4b
Merge remote-tracking branch 'app4triqs-remote/unstable' into unstable
2021-06-03 15:03:37 -04:00
Dylan Simon
a27e231c4d
[jenkins] increase build parallelism to -j4
2021-06-03 12:18:33 -04:00
Dylan Simon
1a63d0854c
[jenkins] more explicit node allocation
2021-06-03 00:59:04 -04:00
