Nils Wentzell
|
a2767f16c8
|
[cmake] Exported targets should live in project namespace
|
2019-08-06 11:32:06 -04:00 |
|
Nils Wentzell
|
4f863dc2a5
|
[cmake] Install all modules by default
|
2019-08-06 11:14:57 -04:00 |
|
Nils Wentzell
|
3b1b412b4e
|
Correction to previous commit, run c++ tests in proper test directory
|
2019-08-02 14:24:45 -04:00 |
|
Dylan Simon
|
81346f5e4d
|
[jenkins] Make linux builds use requirements.txt
|
2019-07-31 12:13:28 -04:00 |
|
Dylan Simon
|
907827562b
|
[jenkins] try to exclude large git packs from build
|
2019-07-31 12:13:08 -04:00 |
|
Nils Wentzell
|
63109a445b
|
[cmake] Generalize test/c++/CMakeLists.txt file to allow subdirectories and globbing
|
2019-07-31 11:08:23 -04:00 |
|
Dylan Simon
|
e5a4cfb47e
|
Add requirements.txt for python package dependencies
|
2019-07-29 14:42:20 -04:00 |
|
Dylan Simon
|
b5278079de
|
[jenkins] remove myself from emails
|
2019-07-26 15:04:01 -04:00 |
|
Dylan Simon
|
7aaffab7e6
|
[jenkins] Preserve all installs by default
as triqs does already
|
2019-07-26 14:01:22 -04:00 |
|
Markus Aichhorn
|
ac1f55f3de
|
Merge pull request #119 from hschnait/2.1.x-withBSrotations
Basis-Transformations in BlockStructure
|
2019-07-22 15:00:34 +02:00 |
|
Markus Aichhorn
|
6111461b64
|
Merge pull request #118 from malte-schueler/merge_vasp2dmft
Merge vasp2dmft functionalities into plovasp
|
2019-07-19 14:26:05 +02:00 |
|
Malte Schüler
|
d61b55f0a4
|
uncompleted work on csc NiO tutorial
|
2019-07-19 13:33:11 +02:00 |
|
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
|
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 |
|