Alexander Hampel
1e3578cac8
fix: np.int/np.float/np.complex are deprecated (np v1.20) / rm (np v1.24)
2023-02-07 14:17:51 -05:00
Hermann Schnait
678fc126a8
Update docstring for extract_G_loc concering n_inequiv_shells and n_corr_shells
2022-03-01 12:11:18 -05:00
phibeck
e2b9a94297
Bugfix for analyse_block_structure in sumk_dft
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This caused inconsistencies between the shapes of Hloc and density_matrix,
since they were in the shape of n_corr_shells vs n_inequiv_shells, respectively.
2022-03-01 12:11:04 -05:00
hschnait
2d3dcb3398
Bugfixes in blockstructure.py for the case of #corr_shells != #ineq_shells
2021-08-30 14:14:11 +02:00
Hermann Schnait
da2eb26940
Bugfix in block_structure.py
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In the (rare) case that one has multiple shells with different number of orbitals (e.g. p-d-systems) the old code crashed when converting GFs from the second shell as matrix dimensions were not fitting (the tmp matrix was always created for the first shell).
2021-06-09 13:06:25 +02:00
Alexander Hampel
943b994345
fix for bug in wannier90 converter
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* the Fermi level given in the inp file was ignored
* added a new line reporting which energy is subtracted from mu
2020-09-08 19:23:23 +02:00
Alexander Hampel
378f743b09
Update for hdf5 structure reference
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- 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 )
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* 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
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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
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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
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* 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
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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
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* 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
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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
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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
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-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
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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