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224 Commits

Author SHA1 Message Date
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
sobeck
aeaebb04ae Revision of Wannier90Converter: 1) write the Hamiltonian in Bloch space 
for charge self-consistent calculations, and 2) spin-orbit coupling

if bloch_basis = True:
* if "seedname_u.dat" (and in case of disentanglement "seedname_u_dis.dat")
  present, write hopping in Bloch basis
* "proj_mat" transforming from Bloch to orbital space
* diagonal hoppings are directly read from "seedname.eig"
* fermi weights and band_window of Wannier Hamiltonian are read from DFT
  output and "seedname.nnkp", written into new subgroup "dft_misc_input"
* automatic calculation of "density_required"
* implemented for Quantum Espresso (read from "seedname.nscf.out" if
  verbosity = 'high') and VASP (read from "OUTCAR"/"LOCPROJ")

* spin-orbit coupling SO = 1 implemented
* substitute k_mesh and bz_weights with kpts and kpt_weights,
  respectively (previous names kept for compatibility)
* updated tests
 2021-02-05 14:41:59 -05:00
AlynJ
ad8c4e75fe
Elk converter (#151) 
Adding Elk-TRIQS interface (first iteration) 

This interface reads in Elk's ground-state files / projectors generated by a specific Elk interface code version (https://github.com/AlynJ/Elk_interface-TRIQS). The interface can perform charge-self consistent DFT+DMFT calculations using the aforementioned Elk code version, including spin orbit-coupling. Hence, this is the first open source interfaced DFT code to triqs with FCSC support. 

The commit includes detailed documentation and tutorials on how to use this interface. Moreover, further new post-processing routines are added for Fermi surface plots and spectral functions (A(w)) from the elk inputs.

The interface was tested by A. James and A. Hampel. However, this is the first iteration of the interface and should be used with care. Please report all bugs.

List of changes:
---------------
- sumk.py: added cacluation of charge density correction for elk (dm_type='elk').
- sumk_dft_tools.py: added new post-processing functions to calculate the Fermi surface and A(w) from the Elk inputs.
- documentation and tutorial files amended for this interface.
- added python tests for the Elk converter.
 2020-10-09 08:35:28 -04:00
sobeck
6a104622d1 renamed w90 reference h5 archive 2020-08-17 19:31:32 +02:00
sobeck
765bb6b3cb added new test in w90_convert.py for rot_mat_type='hloc_diag' 2020-08-17 19:31:32 +02:00
mmerkel
52d2159c18 Small bugfixes 2020-08-17 19:31:32 +02:00
Nils Wentzell
056c421871 Fit tail explicitly in analyse_block_structure_from_gf2.py 2020-08-13 17:17:07 -04:00
Dylan Simon
1eabf19570 Revert "[jenkins] inject test failure to test email" 
This reverts commit ff8124ea24.
 2020-08-03 11:32:27 -04:00
Dylan Simon
ff8124ea24 [jenkins] inject test failure to test email 2020-08-03 11:25:11 -04:00
Alexander Hampel
af8cde628e small adjustments to Vasp converter (closes #146) 
* adding kpts_basis, kpts, and kpt_weights to h5 dft_input
* read these properties as optional arguments in Sumk_dft.py
* change accordingly the ref h5 files for vasp converter test
* soon all converters are demanted to store those properties
* bz_weights should then be replaced by kpt_weights
* closes PR #146
 2020-08-03 12:39:34 +02:00
Alexander Hampel
79a72fdd98 fixes CMakeLists from previous commit for running vasp tests 2020-08-03 12:25:08 +02:00
Alexander Hampel
7ce4316bbc fixed py tests for vasp converter not running, fixed test imports, rm plocar_io test (not used) 2020-08-03 12:17:16 +02:00
Alexander Hampel
a1209f8a53 renamed converters from app_converter.py to app.py 
* adapted all occurences of the converter script file names including
  the doc files
* fixed one failing test: Py_basis_transformation.py
 2020-06-23 11:13:00 +02:00
Alexander Hampel
f27399758e Merge branch 'unstable' into py3 
merged unstable into py3

* include the major changes of a94f8ed942
  of blockstructure.py
* adapted all code to python 3
* fixed all tests
 2020-06-23 10:53:52 +02:00
Nils Wentzell
d957772905 Merge remote-tracking branch 'app4triqs-remote/py3' into py3 2020-06-10 18:04:59 -04:00
Nils Wentzell
5156e45b5b [cmake] Make sure to use namespaced targets in c++ test dir 2020-06-10 17:25:03 -04:00
Nils Wentzell
97476c1a1f Replace remaing occurances of SrVO3.h5 with SrVO3.ref.h5 2020-06-10 12:48:43 -04:00
Alexander Hampel
f4112b3cca removed SrVO3 now SrVO3.ref.h5 and changed the test 2020-06-10 18:17:16 +02:00
Alexander Hampel
11d394fd5b synchronize dfttools with app4triqs structure 
* moved the plovasp C++ code to c++/triqs_dft_tools/converters/vasp
* added global header triqs_dft_tools/triqs_dft_tools.hpp
* python dir based on single cmakelist file
* registered C++ tests for plovasp
* corrected imports for py3 tests for plovasp
* corrected block order in sigma_from_file and srvo3_Gloc
* exchanged ref files for sigma_from_file, srvo3_Gloc, SrVO3.ref.h5
* moved vasp converter bash scripts from dir shells to bin dir
 2020-06-10 17:45:53 +02:00
Jonathan Karp
37e0cb83d4 unit test for the Fermi energy in the wannier90 converter 2020-05-31 21:04:35 -04:00
Nils Wentzell
fbe3f2fa0a [cmake] Prefer the use of PROJECT_NAME in most CMakeLists.txt files 2020-05-28 11:20:01 -04:00
Dylan Simon
852066938a Update triqs python module name 2020-05-27 20:16:37 -04:00
Nils Wentzell
97c5cad66e [py3] Run port_to_triqs3 script 2020-05-27 11:30:24 -04:00
Markus Aichhorn
a94f8ed942
Merge pull request #138 from TRIQS/BSrotations 
BlockStructure and rotations
 2020-05-13 12:17:15 +02:00
Philipp Dumitrescu
055e7519ba add PythonSupport; change Doc build control flow 
* change in Build_Documentation control flow
* don’t Build_Documentation of deps if EXCLUDE_FROM_ALL
* export new APP4TRIQS_WITH_PYTHON_SUPPORT variable in config.cmake
 2020-05-07 17:35:43 -04:00
Nils Wentzell
6d4289e024 [cmake] rename project_warnings to project specific target, to not export it 2020-04-29 15:31:36 -04:00
hschnait
37ccb46a8c Add convert_operator method to block_structure + Tests 2020-04-29 16:15:14 +02:00
Nils Wentzell
1ff66fd1f3 [cmake] Minor cleanings 2020-04-24 17:51:19 -04:00
Nils Wentzell
b9d934554c [cmake] Manage dependencies in a seperate deps subdirectory 2020-04-22 15:04:30 -04:00
Nils Wentzell
2736682002 [cmake] Remove googletest subtree 2020-04-22 14:56:53 -04:00
Alexander Hampel
bb7419f586 fix for the sigma_from_file test, commit 05fd3fe3bdf45cf21a021cb204449050057d1435 revealed that the test never worked correctly 2020-04-16 12:22:33 -04:00
Alexander Hampel
508f6b393c changed ref file for block structure test, since the order in dicts is not guaranteed the test failed as the order in py3 changed 2020-04-15 11:28:51 -04:00
Nils Wentzell
961215ccac Adjust to nda/h5 changes in triqs pytriqs.archive -> h5 
-pytriqs.archive.hdf_archive_schemes -> h5.formats
 2020-04-08 17:41:18 -04:00
Nils Wentzell
6cc6cd8b7a Do not use deprecated set_from_inverse_fourier 2020-04-08 17:41:18 -04:00
Nils Wentzell
45999d1edc [cmake] Properly use TRIQS_PYTHON_EXECUTABLE for testing 2020-04-08 17:41:18 -04:00
Nils Wentzell
b2a447d07d Relative imports should only be used within modules 2020-04-08 17:41:18 -04:00
Nils Wentzell
b2a5e93c1f [py3] Fix tests based on ordering in dictionaries 2020-04-08 17:41:14 -04:00
Nils Wentzell
484e10ef1f [py3] Be sure to properly use floor division in various places 2020-04-08 17:41:06 -04:00
Nils Wentzell
97d4e0b402 [py3] Run 2to3 -w -n **/*.py **/*.py.in 2020-04-08 16:13:42 -04:00
Nils Wentzell
2d4b9c6298 [cmake] Use PYTHON_EXECUTABLE over PYTHON_INTERPRETER to be consistent with gtest, pybind .. 2020-04-03 16:22:09 -04:00
Nils Wentzell
68cac838cc Adjust hdf5 usage to changes in triqs/nda 2020-04-03 16:20:03 -04:00
Alexander Hampel
d9a8271b4e updated test h5 file for LNO converter test, because of fixed bug 2020-04-01 12:03:07 -04:00
Nils Wentzell
357c4b81ba [cmake] Use PROJECT_BINARY_DIR over CMAKE_BINARY_DIR 2019-12-16 10:54:50 -05:00
Malte Schüler
ce6ff62af4 fixed tests for reading e-fermi from DOSCAR. Clean up of plovasp (prints from bugfixing 2019-11-25 09:53:05 +01:00
Malte Schüler
6b11183f4d fixed tests for incorporating kpts 2019-11-21 21:34:37 +01:00
Nils Wentzell
09b0a68b26 [cmake] Fix cppcheck invocation, add --force to cppcheck options 2019-11-21 11:54:10 -05:00
Nils Wentzell
a26bfae4d1 [cmake] Bump cppcheck c++ standard to c++17 2019-09-24 17:50:38 -04:00
Nils Wentzell
31433b69fb [cmake] Build gtest from test/c++/gtest and use gtest_main target 2019-09-06 16:52:59 -04:00
Nils Wentzell
da55635d5c Include gtest as a git subtree in test/c++/gtest 2019-09-06 16:12:18 -04:00
Nils Wentzell
28d600f149 [app4triqs] Rename files and Python module from toto to app4triqs 
-Automatically detect any wrap generator files
-rename tests to basic/Py_Basic
 2019-09-04 17:37:50 -04:00
Nils Wentzell
c87aceed37 [cmake] Generate list of all tests through GLOB_RECURSE by default 2019-08-20 14:32:21 -04:00
Manuel
35584a841c Add test for calculate_diagonalization_matrix 2019-08-15 20:18:40 -04:00
Nils Wentzell
3b1b412b4e Correction to previous commit, run c++ tests in proper test directory 2019-08-02 14:24:45 -04:00
Nils Wentzell
63109a445b [cmake] Generalize test/c++/CMakeLists.txt file to allow subdirectories and globbing 2019-07-31 11:08:23 -04:00
Hermann Schnait
b9a20200ca Merge branch 'gernotsandmychanges' into HEAD 2019-07-18 14:27:13 +02:00
Hermann Schnait
9bc4643fdf Update unit tests and bugfixes in BlockStructure 2019-07-18 14:15:43 +02:00
Hermann Schnait
ba79a7f708 Modified map_gf_struct to remove degshells + update test case 2019-07-18 14:15:35 +02:00
Hermann Schnait
3d0adafad2 Modified test-reference files to changed degshells when picking gf-struct 2019-07-18 14:15:35 +02:00
Gernot J. Kraberger
8e4c923d21 [block_structure] create_matrix etc. 2019-07-18 13:56:54 +02:00
Gernot J. Kraberger
8130d6b9fc block_structure: pick_gf_struct_sumk with transformation 
plus little bug fixes
 2019-07-18 13:56:53 +02:00
Gernot J. Kraberger
6a889fab8c block_structure: convert_gf with transformation 2019-07-18 13:56:52 +02:00
Gernot J. Kraberger
e9bfb3ed2c block_structure: effective_transformation_solver 2019-07-18 13:56:51 +02:00
Gernot J. Kraberger
bc78560ee1 block_structure: add corr_to_inequiv 2019-07-18 13:56:51 +02:00
Gernot J. Kraberger
2d48119876 block_structure: effective_transformation_sumk 2019-07-18 13:56:50 +02:00
Malte Schüler
8f184fc963 tests for plovasp's H(k) and complement. Further work on NiO tutorial 2019-07-12 16:04:10 +02:00
Malte Schüler
a882ffa575 work in NiO tutorial 2019-07-08 09:55:22 +02:00
Malte Schüler
8f5722a98e changed vasp_converter test such that hdf5 files include proj_or_hk flag 2019-07-02 11:10:08 +02:00
Malte Schüler
d2263ae3d5 removed corr again from test files for backward compatibility 2019-07-01 11:36:56 +02:00
Malte Schüler
251e3c16f3 added 'corr' flag to tests of converter 2019-07-01 11:29:00 +02:00
Malte Schüler
1dd7552529 plovasp: added documentation and tests 2019-06-28 14:47:15 +02:00
Nils Wentzell
24f49da39c [cmake] Do not enable compiler warnings globally but instead through an interface target 2019-06-26 11:06:12 -04:00
Nils Wentzell
9315b02800 We should be using the triqs::gtest target for linking 2019-04-22 11:25:20 -04:00
Nils Wentzell
ff9536bf91 [cmake] Fix in specification of working directory for python tests 2019-04-12 18:06:44 -04:00
Nils Wentzell
095409d879 Major cleaning, Synchronize project structure with qmc codes 2019-04-12 16:36:03 -04:00
Manuel
a8c7569830 change del to with when reading hdf 2018-12-06 17:28:49 -05:00
Manuel
e8303aea2a Fix include in converter test 2018-12-04 12:59:02 -05:00
Oleg E. Peil
c2dfc3fb6c fix (plovasp tests): remove pytriqs... prefix from imports 2018-12-04 12:54:29 -05:00
Oleg Peil
a304e0ed36 Fixed bugs in converter tests 2018-12-04 12:52:02 -05:00
Oleg Peil
d029aa8e3e Added two tests to check conversion to h5 DFT input 2018-12-04 12:52:02 -05:00
Oleg Peil
04e1e86a4b Added test of input of ion equiv groups 2018-12-04 12:52:02 -05:00
Oleg Peil
14f8b1d9e1 Fixed tests affected by recent changes 2018-12-04 12:52:02 -05:00
Nils Wentzell
16fe4b2eab Minor correction to 759bb9d 2018-11-29 10:46:57 -05:00
Nils Wentzell
759bb9da1d Fix the sanitizers for MacOs 2018-11-21 16:52:55 -05:00
Gernot J. Kraberger
d8a2693123 block_structure: introduce space parameter 
in methods convert_gf, create_gf, check_gf
 2018-10-08 21:29:49 +02:00
Gernot J. Kraberger
f0de5c62b5 block_structure: add gf_struct_***_list and _dict 
now sumk is given in the list format and
solver is given in the dict format
 2018-10-08 21:29:49 +02:00
Gernot J. Kraberger
2b490d1485 block_structure: convert_gf: add G_out, let G_struct be sumk 2018-10-08 21:29:49 +02:00
Gernot J. Kraberger
6c908e9c6e block_structure: add check_gf method 2018-10-08 21:29:49 +02:00
Gernot J. Kraberger
6ed84c078f Add option to measure python test coverage 2018-09-06 15:09:30 +02:00
Gernot J. Kraberger
8f1011e389 change python build directory 
so that we can use the real include in the tests
 2018-09-06 13:48:24 +02:00
Manuel
ba0cfa9013 Add doc to VASP converter concerning block structure 2018-07-09 10:50:36 -04:00
Nils Wentzell
2468331dc1 Merge branch 'unstable' 2018-05-26 23:57:56 +02:00
Nils Wentzell
1bab92c721 Merge tag '1.5' 
Release 1.5
 2018-05-26 23:56:46 +02:00
Nils Wentzell
cd918159d1 Fix analyze_block_structure test 2018-05-26 23:50:45 +02:00
Manuel
60482613a1 Remove tail from test 2018-05-26 23:50:45 +02:00
Manuel
d0ea51a1f5 Add make_copies in BlockGf construction. 2018-05-02 16:07:51 -04:00
Manuel
07397ca42e Merge remote-tracking branch 'gernot/analyze_block_structure_from_gf' into analyze_block_structure_from_gf 2018-05-02 11:40:38 -04:00
Nils Wentzell
72c7f57110 Fix #89 Adjustments after recent triqs/cthyb gf_struct typechange 
-Adjust gf_struct keyword argument of CTHyb from dict : str -> indices
to list of pairs: [ [str, indices], ... ] in accordance with
recent cthyb/triqs changes

-Fix set_operator_structure in srvo3_Gloc.py test accordingly

-TODO: Adjust gf_struct appearences throughout dft_tools accordingly
 2018-04-30 19:05:18 +02:00
Manuel
3cfca94b1f Include kappa in transport test 2018-04-30 11:07:13 -04:00
Nils Wentzell
6be41fb47a [cmake] Prepend UBSan options to Env 2018-04-24 23:59:32 +02:00
Nils Wentzell
6aa4eee0f4 [cmake] Fixing usage of ubsan with Minimal RT, some cleaning 
- Use UBsan Minimal RT if found
- Prioritize gcc-7 directories over older
- Set UBSan options for c++/python tests
 2018-04-24 23:34:14 +02:00