LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-11-18 03:53:48 +01:00
Code Issues Releases Wiki Activity
1,261 Commits 10 Branches 21 Tags 85 MiB
97afc3061e
Commit Graph

563 Commits

Author SHA1 Message Date
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
Gernot J. Kraberger
ad2ee87bc7 add deg_shells to block_structure 2018-02-28 14:24:29 +01:00
Nils Wentzell
7599336e55 Fixed a bug in reading scale from POSCAR in PLOVasp 2018-02-23 10:30:16 +01:00
Nils Wentzell
586958eea9 Fixing install of python files after cmake changes 2018-02-14 16:22:11 -05:00
Dylan Simon
91ce2eef4b Fix use of numpy.full on older numpy 
Was failing test srvo3_transp on centos:
  File "/home/build/dft_tools/python/sumk_dft_tools.py", line 947, in <dictcomp>
    for direction in self.directions}
AttributeError: 'module' object has no attribute 'full'
 2018-02-13 15:42:09 -05:00
Manuel
1158e2cacc Fix installation of python sources in CMakeLists 2018-02-06 16:44:11 -05:00
Manuel
f9cc1b082c Merge branch '_wip_cmake' into unstable 2018-01-22 19:03:35 -05:00
Olivier Parcollet
1a0ba43f8d Continued 2018-01-22 17:37:27 -05:00
Olivier Parcollet
ae548d48da WIP 2017-12-07 15:56:05 +01:00
Gernot J. Kraberger
78b8b1d0ee Fix default value of filename in calc_density_correction 2017-10-24 09:57:32 +02:00
Gernot J. Kraberger
d00575632c Fix default value of filename in calc_density_correction 2017-10-24 09:49:54 +02:00
mzingl
d181378115 Merge pull request #77 from HugoStrand/unstable 
[sumk] gf.N1 deprecation warning fix
 2017-10-17 20:03:12 +02:00
Manuel Zingl
e5cd5c5aba Fix bug in writing qdmft file 2017-10-16 10:15:20 +02:00
Manuel Zingl
3f7b9f6843 Fix bug in writing of qdmft file 2017-10-16 10:12:32 +02:00
Hugo U. R. Strand
56480d50c5 [sumk] gf.N1 deprecation warning fix 2017-10-04 17:50:20 -04:00
Oleg E. Peil
8f28fcf41f Fixed issue #75 2017-08-17 16:31:01 +02:00
Oleg E. Peil
974aa08e14 Fixed a bug in reading scale from POSCAR in PLOVasp 2017-04-20 13:58:24 +02:00
Olivier Parcollet
d7d720141e Port to new Python interface for Gf 
- Minor changes
- tests are ok
 2017-04-06 09:25:17 +02:00
Hiroshi Shinaoka
129ae1e068 Fixed bugs. The latest numpy accepts only an integer as an index. 2017-03-17 21:05:09 +09:00
Oleg Peil
8378013faa Merge branch 'master' into vasp 
Conflicts:
	doc/guide/dftdmft_selfcons.rst
	python/CMakeLists.txt
	python/converters/__init__.py
	python/sumk_dft.py
	test/CMakeLists.txt
 2017-01-27 12:19:03 +01:00
Oleg E. Peil
776e0a31d1 Fixed a type in POSCAR read routine 2016-12-31 14:55:25 +01:00
Oleg E. Peil
05f9ba5e8a Fixed a bug in density correction calculation (GK) 2016-12-31 14:46:51 +01:00
Oleg E. Peil
ac46611e51 Fixed freezing issue in CSC run; better exception handling 
In some MPI implementations the self-consistent run of `sc_dmft.py`
resulted in random freezings. This issue was fixed by polling the
VASP lock file only on the master node.

Also, better exception handling is implemented, allowing all nodes
to exit properly in case of error.
 2016-12-31 14:42:43 +01:00
Oleg E. Peil
61f11bcff4 Fixed a small typo in sc_dmft.py 2016-12-31 11:13:29 +01:00
Oleg E. Peil
0de5b930f1 Removed k-phases from projectors and fixed tests 
The k-phases turned out to be already included at VASP level.
The previous changes are commented out. However, the dependence
of `ProjectorShell` on `kmesh` and `struct` remains and the tests
are fixed accordingly.
 2016-12-31 10:51:38 +01:00
Manuel Zingl
aad9a916aa Add option to pass delta for dichotomy to calc_mu 2016-11-03 11:57:20 +01:00
Gernot J. Kraberger
bb83c886fd fix bug in d8483a0 when n_corr != n_inequiv 2016-10-03 16:56:04 +02:00
Gernot J. Kraberger
a64f778179 complex spectral function and dos_*_basis 
dos_wannier_basis and dos_parproj_basis now
return a complex spectral function as the
orbital-resolved DOS; the files have now 3
columns: omega, real, imag
 2016-09-22 18:32:45 +02:00
Manuel Zingl
71f33af395 [doc] Fix a few links 2016-09-13 15:20:21 +02:00
Gernot J. Kraberger
e4af7dbd1b BlockStructure class for manipulating GF structures 
BlockStructure stores gf_struct_solver and gf_struct_sumk
and the mappings between them. It allows to modify it, and
save it to HDF (see issue #67).
 2016-09-13 11:57:48 +02:00
Oleg E. Peil
0ae83d18b3 Added site-dependent phases to projectors 
Now the projectors are defined in agreement with the formulas
in Amadon et al. Specifically, the phase exp(-i k Q) for site Q
is included.
 2016-09-13 11:47:13 +02:00
Gernot J. Kraberger
d8483a0bb1 added Hloc check in analyse_block_structure 2016-09-12 15:29:32 +02:00
Manuel Zingl
3430ba2231 Read parproj for spaghetti only if ishell is not None 2016-09-08 12:02:32 +02:00
aichhorn
c4b4620b36 Updated documentation of the hk converter 2016-08-29 10:27:33 +02:00
Gernot J. Kraberger
d419f1a37d fixed bug when calling extract_G_loc for re freq without broadening 2016-08-23 15:40:58 +02:00
Oleg E. Peil
1fa0ab67b0 Fixed function name that has been changed in atm-lib 2016-08-09 13:15:24 +02:00