mmerkel
c6385b16d4
Bug fix: changed use_rotations from bool to int
2020-08-17 19:31:32 +02:00
mmerkel
52d2159c18
Small bugfixes
2020-08-17 19:31:32 +02:00
mmerkel
4ebfd15803
Added Gabriele's additional checks
2020-08-17 19:31:32 +02:00
mmerkel
19a2e55183
Added choice of different bases: hloc_diag, wannier (already implemented previously), none
2020-08-17 19:31:32 +02:00
mmerkel
aacb8847ac
Clean-up: float comparison tolerances and few minor things
2020-08-17 19:31:32 +02:00
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