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
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
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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
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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
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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
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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
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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
Oleg E. Peil
4d69dfd3ae
Fixed a typo in variable 'atmlib_present'
2016-08-09 12:35:06 +02:00
Gernot J. Kraberger
03ea26ec6f
fixed density_matrix for spin-polarized input
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matrix dimension is spin-dependent
2016-07-19 16:56:52 +02:00
Manuel Zingl
1c29776727
[doc] Restructuring doc II
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* Committing missing files of last commit
* Correcting typos
* Modifications according to issue #56
2016-07-08 12:04:31 +02:00
Igor Krivenko
4d74db5cdb
Corrected version.py
2016-06-09 18:11:55 +02:00
Gernot Kraberger
224c8d0bf3
[doc] corrected error in eff_atomic_levels doc
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it returns something gf_struct_sumk like rather than gf_struct_solver
like
2016-05-11 17:00:52 +02:00
Oleg E. Peil
e5bb2d1b80
Fixed a bug in the calculation of the total energy
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In the calculation of the Hamiltonian correction to the total energy
the arrays were not always aligned if the number of bands varied inside
the energy window.
2016-05-10 11:48:28 +02:00
Oleg E. Peil
6d1891a99a
Fixed problems with SC script
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* Fixed obvious bugs:
-- forgotten 'import re'
-- import user script by name from string
-- 'import converter' instead of 'import plovasp...'
* Number of iterations provided by the bash-script now has
an affect.
* Added a possibility to specify an alternative cfg-file
2016-05-10 11:47:58 +02:00
Priyanka Seth
8ec3811d71
[doc] add line for doc compilation
2016-05-09 10:23:57 +02:00
Priyanka Seth
390e8564b7
Minor clean up, pep-ified to allow doc compilation to run smoothly
2016-05-09 10:19:56 +02:00
Priyanka Seth
15789aa0d6
[version] Added version info to cmake, fix #61
2016-05-05 18:56:32 +02:00
Priyanka Seth
ab265f83cb
[doc] attempt at fixing doc
2016-05-05 16:32:16 +02:00
Manuel Zingl
c5a9c9dfbb
Modified sumk_dft to work also on real axis
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extract_G_loc(), total_density(), and calc_mu() support
now real frequency data, which is necessary for DMFT
when a real frequency impurity solver is used.
2016-04-20 19:01:29 +02:00
Manuel Zingl
7fe5f0222c
[transp] Check if case.outputs was converted
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The wien2kconverter reads case.outputs only if present.
Thus the transport code has to check if the necessary data
is in the dft_misc_input subgroup.
2016-04-20 14:22:02 +02:00
Oleg E. Peil
8b6ec2df6c
Fixed test case 'two_site' and added example 'two_site'
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The test case 'two_site' can now be remade using the example
'two_site'.
2016-03-24 21:37:20 +01:00
Oleg E. Peil
7771e415e7
Added 'site_diag=False' option to 'density_matrix()'
2016-03-24 21:36:00 +01:00
Oleg E. Peil
96104cf10d
Fixed example and test case 'simple'
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The test input files have been adapted to the new format
of LOCPROJ.
2016-03-24 20:11:57 +01:00
Oleg E. Peil
2bb45c775c
Fixed 'proj_shell' test suite
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This test suite is based on V d-projectors in SrVO3.
The data have been recalculated to obtain the correct format
of LOCPROJ.
Also, some small but important changes are introduced to
the LOCPROJ parser and class ElectronicStructure.
Specifically, eigenvalues, Fermi-weights, and Fermi level are
now read from LOCPROJ instead of EIGENVAL and DOSCAR.
Besides, LOCPROJ now provides the value of NCDIJ instead of
NSPIN.
Basically, with these changes EIGENVAL and DOSCAR are no longer
needed. Although corresponding parseres will remain in 'vaspio.py'
they will not be used for standard operations.
2016-03-24 19:34:29 +01:00
Oleg E. Peil
a347360302
Cleaned up example 'simple'
2016-03-24 18:02:58 +01:00
Oleg E. Peil
f07afa50ff
Fixed 'atm' test
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To make it work one has to create a symlink in 'dft/converters/plovasp'
pointing to the built library 'atm.so'.
Also, one has to use 'from <modulename> import <function>' inside
the test itself to avoid problems with module name substitutions.
2016-03-24 14:30:50 +01:00
Oleg E. Peil
041d1c6c40
Added calculation of GAMMA to SumkDFT
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Function 'calc_density_correction()' has now two options.
VASP-type calculations include not only a density-matrix correction
(which is defined differently compared to Wien2K) but also a correction
to the band energy.
2016-03-16 16:18:52 +01:00
Oleg E. Peil
daf40074b2
Added a charge self-consistency script
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The charge self-consistency script is run from bin directory.
The corresponding Python script 'sc_dmft.py' has been modified
accordingly.
2016-03-11 18:49:29 +01:00
Oleg E. Peil
ea87d5bf11
Fixed module and library paths
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In version 1.4 all python applications moved from the root python
library to `pytriqs/` subdirectory.
2016-03-11 12:14:31 +01:00
Oleg E. Peil
edf5038140
Added a shell script for running PLOVasp converter
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The script simply runs pytriqs with an auto-executable module
`plovasp.converter`.
2016-03-11 11:35:19 +01:00
Oleg E. Peil
9401bed308
Merge branch 'vasp' of https://github.com/TRIQS/dft_tools into vasp
2016-03-11 10:09:33 +01:00
Oleg E. Peil
dc7614b0aa
Moved the main script to function 'main()'
2016-03-11 10:01:24 +01:00