Hermann Schnait
e40f315989
Implement calculate_diagonalization_matrix method into SK
2019-07-18 14:16:37 +02:00
Hermann Schnait
8016152c5e
Documentation for basis rotations
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
3d0adafad2
Modified test-reference files to changed degshells when picking gf-struct
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
5fd74f73b7
start with Sr2RuO4 guide
2019-07-18 13:56:49 +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
Nils Wentzell
99df95f853
[travis] Switch to gcc and clang version 8, clean dependency list
2019-07-16 11:29:51 -04:00
Nils Wentzell
45dc6e1b3c
[travis] Build against sanitized version of triqs
2019-07-16 11:28:45 -04:00
Nils Wentzell
bb3eb8ecad
[cmake] Install svg figures together with documentation
2019-07-16 11:26:38 -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
1ececb7a4b
[cmake] Bump Version number and triqs requirement to 2.2.0
2019-07-02 10:54:38 -04:00
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
d2263ae3d5
removed corr again from test files for backward compatibility
2019-07-01 11:36:56 +02:00
Malte Schüler
23e15abb66
removed corr and ion_list from shell in h5
2019-07-01 11:34:34 +02:00
Malte Schüler
251e3c16f3
added 'corr' flag to tests of converter
2019-07-01 11:29:00 +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
