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598 Commits

Author SHA1 Message Date
Alexander Hampel
378f743b09 Update for hdf5 structure reference 
- added missing corr to inequiv information
- added a Vasp specific section and added missing information
 2020-08-04 10:51:01 +02:00
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
a158fec7eb small fix to read_inp_from_h5 function of Sumk 
split things_to_read into req and optional properties. Only throw error
show warning if req parameters are missing.
 2020-07-31 11:52:42 +02:00
Alexander Hampel
9d94c78cba Merge branch 'unstable' into py3 
merge latest commit de163cce03 for
enhanced warning for set_Sigma if ReFreqMesh is too small into py3
 2020-06-23 11:24:08 +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
Jonathan Karp
46ecd2cd3e look at the mesh of each shell of Sigma_imp, not just the first shell 2020-06-11 20:31:31 -04:00
Jonathan Karp
2f0f458eb6 add function to find min and max of band energy, and add warning to set_Sigma if its mesh is smaller than the energy bounds 2020-06-11 18:13:16 -04:00
Nils Wentzell
272ac793a3 Merge remote-tracking branch 'app4triqs-remote/py3' into py3 2020-06-10 18:32:13 -04:00
Nils Wentzell
74aefcb1dc [cmake] Make sure to install python modules into their proper subdirectories 2020-06-10 18:30:49 -04:00
Nils Wentzell
9b1a3c0e7e [cmake] Make sure to install python files into their proper subdirectories 2020-06-10 18:30:10 -04:00
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
Nils Wentzell
e059d403c1 [cmake] Generalize desc file detection to allow for modules in subdirectories 2020-06-08 14:49:39 -04:00
Nils Wentzell
746710ea48 [cmake] explicitly link cpp2py modules against triqs_py library 2020-06-04 11:47:23 -04:00
Jonathan Karp
aa8c631c27 made fermi_energy an attribute of the converter 2020-05-31 21:04:15 -04:00
jkarp314
4cc530a129 Update wannier90_converter.py 
Can specify DFT Fermi energy in the inp file and it's subtracted from the r = 0 term when reading the hr file.
 2020-05-31 21:03:48 -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
Nils Wentzell
97c5cad66e [py3] Run port_to_triqs3 script 2020-05-27 11:30:24 -04:00
Nils Wentzell
21532641a2 [cmake] FIX keyword usage in target_link_libraries command for cpp2py modules 2020-05-27 08:00:47 -04:00
Markus Aichhorn
a94f8ed942
Merge pull request #138 from TRIQS/BSrotations 
BlockStructure and rotations
 2020-05-13 12:17:15 +02:00
Nils Wentzell
5c1ec4c67d [cmake] FIX target_link_libraries and target_compile_options command for python modules 2020-04-29 16:17:06 -04:00
hschnait
37ccb46a8c Add convert_operator method to block_structure + Tests 2020-04-29 16:15:14 +02:00
Alexander Hampel
d9e5a4d3aa added printout of complex part of local Hamiltonian in the Vasp converter 2020-04-17 02:20:23 -07:00
Nils Wentzell
d9fa71fbec Fix additional integer division to use floordiv 2020-04-14 11:21:33 -04:00
Nils Wentzell
d3f68310a6 [cmake] Use target_link_libraries with keyword for cpp2py modules 2020-04-08 17:41:18 -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
e2a1534272 [py3] properly cast strings to float 2020-04-08 17:41:14 -04:00
Nils Wentzell
392c94d4c3 [py3] set is now a builtin type 2020-04-08 17:41:14 -04:00
Nils Wentzell
b1d9229e83 [py3] Use free function next(..) for generator expressions 2020-04-08 17:41:14 -04:00
Nils Wentzell
6d5e04f006 [py3] Use isinstance for proper type checking 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
2b673f7926 [py3] In Python3 xrange was replaced by range 2020-04-08 16:14:01 -04:00
Nils Wentzell
0598b5f0a4 [py3] In python3 zip is identical to itertools.izip 2020-04-08 16:13:51 -04:00
Nils Wentzell
97d4e0b402 [py3] Run 2to3 -w -n **/*.py **/*.py.in 2020-04-08 16:13:42 -04:00
Nils Wentzell
b70084789d [cmake] Make sure to properly use target_link_libraries with cpp2py modules 2020-04-03 16:21:45 -04:00
Nils Wentzell
ed1e683b69 Port py files to python3 2020-04-03 16:21:07 -04:00
Nils Wentzell
68cac838cc Adjust hdf5 usage to changes in triqs/nda 2020-04-03 16:20:03 -04:00
Alexander Hampel
0e05d0687f fixed a index bug that produced empty projectors for a unit cells with multiple shells 2020-04-01 11:13:28 -04:00
aichhorn
d54f157e17 changed default in calculate_diagonalisation_matrix to calculate in 
solver structure
 2020-03-27 23:45:35 +01:00
Alexander Hampel
a4020297b1 fixed a slicing bug for the calculation of the target density in the VASP converter, which selected 1 band less in the correlated window than required. 2020-03-24 12:50:09 -04:00
aichhorn
00194a4617 Bugfix in calculate_density_matrix for purely imaginary off-diagonals 2020-02-26 14:38:32 +01:00
aichhorn
b647762349 Merge branch 'merge_vasp2dmft' into unstable 2020-02-17 15:19:58 +01:00
Nils Wentzell
a167933b34 [cmake] Do not warn about unkown attributes with gcc, add warnings to AppleClang 2020-01-17 10:21:52 -05:00
Nils Wentzell
815e9adee8 Fix in dos_tetra_weights_3d: return array<..> instead of array_view<..> 
-In triqs version 2.2 array_views no longer own the memory they point to
 This means that array variables that are local to a function should always
 be returned as arrray and never as an array_view
 2019-12-05 16:53:06 -05:00
Alexander Hampel
c591fe351e Removing examples from source code directories. 2019-12-05 11:14:09 -05:00
Alexander Hampel
e26444201a Updated reference documentation for PLOVASP classes and functions. 2019-12-04 12:32:00 -05:00
Malte Schüler
4b8a284a98 efermi is now read from LOCPROJ if DOSCAR does not contain it yet (e.g., for csc calculations) 2019-11-29 10:33:13 +01:00
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
4fdf238472 E-Fermi is read from DOSCAR not from LOCPROJ 2019-11-25 07:52:40 +01:00
Malte Schüler
6b11183f4d fixed tests for incorporating kpts 2019-11-21 21:34:37 +01:00
Nils Wentzell
b7dafbd2e6 Use PROJECT_VERSION over APP4TRIQS_VERSION 2019-10-28 18:23:15 -04:00
Nils Wentzell
60b68690ec Add documentation to python module 2019-10-09 16:23:25 -04:00
Nils Wentzell
10fd7f19a0 Add additional arguments to c++2py module generation call 2019-09-24 14:50:54 -04:00
Malte Schüler
7a6450b6fa implemented multiple ncsf VASP cycles 2019-09-16 10:59:46 +02:00
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
Manuel
35584a841c Add test for calculate_diagonalization_matrix 2019-08-15 20:18:40 -04:00
Manuel
9839dcdf9e Make mu and total density real 2019-08-15 13:12:12 -04:00
Manuel
796e05ea64 Rewrite calculate_diagonalization_matrix 2019-08-12 19:23:27 -04:00
Manuel
46d9229722 Beautify check density imag part 2019-08-12 16:28:49 -04:00
Nils Wentzell
4f863dc2a5 [cmake] Install all modules by default 2019-08-06 11:14:57 -04:00
Hermann Schnait
b9a20200ca Merge branch 'gernotsandmychanges' into HEAD 2019-07-18 14:27:13 +02:00
Hermann Schnait
e7cddf3e7e Bugfix in calculate_diagonalization_matrix for more than one deg shell 2019-07-18 14:16:38 +02:00
Hermann Schnait
e40f315989 Implement calculate_diagonalization_matrix method into SK 2019-07-18 14:16:37 +02:00
Hermann Schnait
9bc4643fdf Update unit tests and bugfixes in BlockStructure 2019-07-18 14:15:43 +02:00
Hermann Schnait
bd228de768 Add adapt_deg_shells method and call it in map_gf_struct 2019-07-18 14:15:42 +02:00
Hermann Schnait
f695ccac7a Ignore imaginary part of the density when calculating mu 2019-07-18 14:15:42 +02:00
Hermann Schnait
810b315c92 Fixing TransBasis 2019-07-18 14:15:42 +02:00
Hermann Schnait
d66950a043 Remove show_warning again as it is not necessary anymore 2019-07-18 14:15:37 +02:00
Hermann Schnait
a44f3d36f4 Reworked Diagonalization function to ignore 'picked out' obitals (e.g. egs) 2019-07-18 14:15:37 +02:00
Hermann Schnait
6623a39739 Display transformation warnings only for relevant (solver) blocks 2019-07-18 14:15:37 +02:00
Hermann Schnait
32356a06ba Calculate diagonalization in solver blocks 2019-07-18 14:15:36 +02:00
Hermann Schnait
159ee1166e Thread show_warnings through to extract_gloc in SK 2019-07-18 14:15:36 +02:00
Hermann Schnait
187499b00f Bugfixes in block_structure 2019-07-18 14:15:36 +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
743ff09cac Changed 'orb' parameter to 'ish' for consistency 2019-07-18 14:15:35 +02:00
Hermann Ulrich Schnait
51275c772d Bugfix in Blockstructure Test 2019-07-18 14:15:34 +02:00
Gernot J. Kraberger
1705e5268f blockstructure: adapt deg_shells in pick 2019-07-18 13:56:54 +02:00
Gernot J. Kraberger
8e4c923d21 [block_structure] create_matrix etc. 2019-07-18 13:56:54 +02:00
Gernot J. Kraberger
f0b1599379 SumkDFT: transform in calc_dc 2019-07-18 13:56:53 +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
ff40e8e0f0 [doc] block_structure: small fixes 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
Gernot J. Kraberger
31cb7a0ea4 block_structure: prepare for transformation 
this includes some TODOs that need to be fixed
 2019-07-18 13:56:49 +02:00
Nils Wentzell
8d906ed6cc [cmake] Use PROJECT_GIT_HASH instead to store git hash and adjust dependent files accordingly 2019-07-16 11:54:32 -04:00
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
90b331c5a8 fixed bug in band selection and output to .pg files. ewindow is not read by vasp_converter anymore. 2019-07-08 10:27:17 +02:00
Malte Schüler
a882ffa575 work in NiO tutorial 2019-07-08 09:55:22 +02:00
Malte Schüler
1eecf80b66 added VaspConverter to reference manual 2019-07-03 13:06:50 +02:00
Malte Schüler
42a729678a Merge branch 'merge_vasp2dmft' of https://github.com/malte-schueler/dft_tools into merge_vasp2dmft 2019-07-03 12:31:43 +02:00
Malte Schüler
2069d251a0 fixed bug with n_orbitals for H(k) 2019-07-03 11:16:30 +02:00
Malte Schüler
1ea40bbccc trivial commit for testing 2019-07-03 08:12:18 +02:00
Nils Wentzell
3807534ef8 Fix in dos_tetra_weights_3d: return array<..> instead of array_view<..> 
-In triqs version 2.2 array_views no longer own the memory they point to
 This means that array variables that are local to a function should always
 be returned as arrray and never as an array_view
 2019-07-02 10:49:35 -04:00
Malte Schüler
1fc15390d6 plovasp: implemented csc for hk format 2019-07-02 14:06:12 +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
2dda711aed plovasp: fixed some bugs for multiple ions per shell 2019-07-02 11:00:21 +02:00
Malte Schüler
23e15abb66 removed corr and ion_list from shell in h5 2019-07-01 11:34:34 +02:00
Malte Schüler
e9fd33dffb plovasp: vasp_converter can now deal with H(k) and uncorrelated shells. Removed correleated shells and irrep from H(k) header. 2019-07-01 10:51:33 +02:00
Malte Schüler
3666518bdf added corr flag to vasp_converter 2019-06-28 15:14:12 +02:00
Malte Schüler
1dd7552529 plovasp: added documentation and tests 2019-06-28 14:47:15 +02:00
Malte Schüler
29cfe8f711 plovasp: documentation and cleaning 2019-06-27 16:26:22 +02:00
Malte Schüler
96a6891f64 plovasp: first working version of H(k) and complement 2019-06-27 15:21:07 +02:00
Malte Schüler
90de1f3ab6 plovasp: added new input flags. Implemented band selection. Finished implementing corr. 2019-06-27 09:05:04 +02:00
Manuel
f0f998616e wien2k_converter: read up or dn pmat and oubwin file if SO=1 2019-06-26 14:19:18 -04:00
Manuel
7946e548a2 Fix SO/SP in reading pmat and oubwin files 2019-06-14 11:18:58 -04:00
Manuel
5bb1d34459 SO/SP error in reading pmat and oubwin files 2019-06-14 11:08:12 -04:00
aichhorn
10e0143413 make total_density in calc_mu a real number 2019-06-13 16:06:00 +02:00
Nils Wentzell
a113230ffe [cmake] Avoid use of list(FILTER ..) to restore cmake version 3.0.2 compatibility 2019-04-25 13:54:23 -04:00
Olivier Parcollet
e055902496 Make doc a bit more complex 2019-04-23 16:44:00 -04:00
Nils Wentzell
815b397333 Add back manual adjustments to toto_module_desc.py 2019-04-23 12:58:11 -04:00
Nils Wentzell
6289a96236 Regenerate python module after latest cpp2py adjustments 2019-04-23 11:57:54 -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
Oleg Peil
64605e3267 Fixed VaspConverter to read ion sorts properly 2018-12-04 12:52:02 -05:00
Oleg Peil
19ce8a83e8 Modified check and output of projectors to a pg-file 2018-12-04 12:52:02 -05:00
Oleg Peil
0fa24a28ef Modified ProjectorShell object accordingly 
* Modified ProjectorShell to retrieve dictionary 'ions' from
  the input and construct a list of equivalence classes (ion sorts).
 2018-12-04 12:52:02 -05:00
Oleg Peil
7471691219 Added possibility to specify equivalent groups of ions 
* Added a new input format for the list of ions. It is now possible
  to group ions (like this [1  2]  [5  6]) that are considered
  equivalent in the solver. This has required changing the internal
  variable 'ion_list' to a dictionary 'ions' which can later be
  enhanced by other features (such as specifying ions by element name).
 2018-12-04 12:52:02 -05:00
Gernot J. Kraberger
9076baf9d6 sumk_dft: split transform_to_sumk_blocks from put_Sigma 
this is done in a backward-compatible manner
 2018-10-08 21:29:49 +02:00
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
ef979199af sumk_dft: split transform_to_solver_blocks from extract_G_loc 
this is done in a backward-compatible manner
 2018-10-08 21:29:49 +02:00
Gernot J. Kraberger
d0f0c20865 change isinstance for new TRIQS 
this fixes test analyse_block_structure_from_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
Manuel
ba0cfa9013 Add doc to VASP converter concerning block structure 2018-07-09 10:50:36 -04:00
Manuel
8a53a80e1e Fix a few documentation issue of the VASP converter 2018-07-03 14:44:03 -04:00
Manuel
ad3a23196a Replace pytriqs with python. 
There are still some more occurances of pytriqs.
        Is on my list to be checked.
 2018-07-02 19:16:50 -04:00
Nils Wentzell
1bab92c721 Merge tag '1.5' 
Release 1.5
 2018-05-26 23:56:46 +02:00
Manuel
641dff8d01 Error message fix for wien2k_converter (issue #93) 2018-05-24 16:51:25 -04:00
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
9d87d0be15 Updating import directives, minor correction to commit 2018-05-01 11:55:31 +02:00
leonid@cpht.polytechnique.fr
5e17d333ee thermal cond. added to conductivity_and_seebeck 2018-04-27 12:14:50 +02:00
Gernot J. Kraberger
f8731f1bfe Fix test 
the testing threshold has to be more generous than the
analyzing threshold
 2018-04-03 17:11:59 +02:00
Gernot J. Kraberger
086573950b bugfix: blocks get added twice 
Whenever both G and G^T support a symmetry,
the block is added twice. This commit prevents that...
 2018-03-30 15:46:40 +02:00
Gernot J. Kraberger
2c6149228a _get_hermitian_quantity_from_gf to avoid code duplication 2018-03-28 16:28:52 +02:00
Nils Wentzell
f2d7e84bdd Major update and Cleaning 
-consistent indends in all cmake files
-add static analyzer checks with both cppcheck and clang-tidy
-add dynamic analyzer checks with Address Sanitizer and option ASAN
-add dynamic analyzer checks with Undefined Behavior Sanitizer and option UBSAN
-Further Cleaning and Comments
 2018-03-25 19:21:18 +02:00
Nils Wentzell
6bf4afd316 Adding cmake config files to install targets, Major cleaning 2018-03-23 16:59:38 +01:00
Nils Wentzell
2b76c51f12 First draft of the triqs application skeleton 2018-03-22 18:16:10 +01:00
Gernot J. Kraberger
8d6d8b53c5 SumkDFT: analyze_block_structure_from_gf for Gf Re/Im Time/Freq 2018-03-19 11:09:31 +01:00
Gernot J. Kraberger
a63169e45f SumkDFT: check the supplied gf for every shell 
in analyse_block_structure_from_gf and
analyse_deg_shells
 2018-03-01 16:09:24 +01:00
Gernot J. Kraberger
318c5a36e7 SumkDFT: adapt symm_deg_gf to work with the new deg_shells 2018-02-28 14:24:30 +01:00
Gernot J. Kraberger
25218746f4 SumkDFT: analyse_block_structure_from_gf 2018-02-28 14:24:30 +01:00
Gernot J. Kraberger
a8d86fd198 BlockStructure: fix bug with bool comparison 2018-02-28 14:24:30 +01:00
Gernot J. Kraberger
3dbc360173 BlockStructure: update test 2018-02-28 14:24:30 +01:00
Gernot J. Kraberger
7e82b3eee5 BlockStructure: add deg_shells in str function 2018-02-28 14:24:30 +01:00
Gernot J. Kraberger
c1daf2f789 BlockStructure: show warnings only when above threshold 2018-02-28 14:24:30 +01:00