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Author SHA1 Message Date
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
Alexander Hampel
f82af2823c update gtest branch master -> main 2021-11-16 12:07:34 -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
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 
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 
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