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Author SHA1 Message Date
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
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
Dylan Simon
8cc1949be0 [jenkins] add sanitize platform build 2021-05-28 13:11:47 -04:00
Nils Wentzell
89e1163f21 [cmake] Remove usage of linktime optimizations 2021-05-27 17:50:59 -04:00
Nils Wentzell
3c5196722f [jenkins] Bump osx gcc version to 11 2021-05-27 17:48:41 -04:00
Nils Wentzell
d902a04b67 [jenkins] Remove centos-gcc build 2021-05-27 17:48:41 -04:00
Nils Wentzell
dad5c8df94 [ghactions] Build on osx 11 (big sur) 2021-05-27 17:04:11 -04:00
Nils Wentzell
5db2431989 [ghactions] Generate VERBOSE build log on compilation failure 2021-05-27 16:16:36 -04:00
Nils Wentzell
429e625d09 [ghactions] Bump ubuntu builds to clang12 and osx builds to gcc11 2021-05-27 15:45:41 -04:00
Nils Wentzell
33b548eb59 Switch Build_Deps default from IfNotFound to Always 2021-05-27 15:30:27 -04:00
Nils Wentzell
6a8d838b20 from_L_G_R requires a Green function with data layed out in C-order 2021-05-26 17:59:50 -04:00
Nils Wentzell
b69baf140e Use nda over TRIQS_RUNTIME_ERROR in dos_tetra3d 2021-05-26 17:59:50 -04:00
Nils Wentzell
3648fd74e8 Automated porting to triqs + meshes + nda 2021-05-26 17:59:50 -04:00
Alexander Hampel
342aa363d9 fixed tests to work with dev version of triqs 2021-05-26 17:59:50 -04:00
Alexander Hampel
9b22859553 added helper function to flatten gf_struct objects for new triqs version 2021-05-26 17:59:50 -04:00
Alexander Hampel
fae1217fa4 switched lapack target from triqs to nda 2021-05-26 17:59:50 -04:00
Sophie Beck
3122ab2a83
Updates of Wannier90Converter: (#169) 
Added:

substantial speed-up using MPI for Fourier transform
option to add a local spin-orbit term to t2g local Hamiltonian.
writing dft_fermi_energy to group 'dft_misc_input'
writing kpt_basis to group 'dft_input' if bloch_basis=True
writing kpts_cart to group 'dft_misc_input' if bloch_basis=True
Minor bugfixes:

bug can be caused by rounding of outer window limits if bloch_basis and disentangle =True, made error message clearer
 2021-05-06 08:37:15 -04:00
merkelm
0a71b29096
Added parameter kpts_to_write to SumkDFT.calc_density_correction (#170) 
Default behavior unchanged. If parameter kpts_to_write is given and if dm_type=='vasp', only the selected k points are written to the density correction GAMMA file.
Can be used for running Vasp with symmetries, where Vasp requires only the density correction from the irreducible Brillouin zone.

* For density correction in vasp, added option to select kpoints
* Made docstring of calc_density_correction clearer
 2021-05-05 11:55:40 -04:00
Dylan Simon
4e1cdfe4e2 [jenkins] update osx python path for 3.9 2021-03-01 12:26:42 -05:00