aichhorn
17592fe769
Revert "Extended the documentation for the VASP interface, with more precise statements about the actual implementation."
...
This reverts commit 6cedb8aaaa
2020-02-17 15:19:30 +01:00
Alexander Hampel
1d0dbf3985
Merge pull request #129 from malte-schueler/merge_vasp2dmft
...
Merge vasp2dmft
2020-02-14 15:56:19 -05:00
Dylan Simon
8784480829
[jenkins] osx-gcc: switch to gcc 9
2020-02-11 17:00:50 -05:00
Alexander Hampel
25b76e567e
implemented changes requested by @opeil
2020-01-30 14:12:07 -05:00
Alexander Hampel
cf6789fd97
changes to VASP CSC calculations in doc.
2020-01-03 11:01:08 +01:00
Malte Schueler
13252201e3
minor improvments in plovasp documentation
2019-12-20 10:51:58 +01:00
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
fae8887f4f
Final small correction to Tutorials.
2019-12-05 11:15:52 -05:00
Alexander Hampel
c591fe351e
Removing examples from source code directories.
2019-12-05 11:14:09 -05:00
Alexander Hampel
18abc77e33
SVO tutorial finalized, added remarks on VASP version in VASP interface guide, added CSC guide, small typo corrections in other files
2019-12-04 19:19:22 -05:00
Alexander Hampel
e26444201a
Updated reference documentation for PLOVASP classes and functions.
2019-12-04 12:32:00 -05:00
Alexander Hampel
4d50e41135
First part of revamping the VASP interface documentation. Rewrote the interface with VASP guid. Removed the unused doc/vasp/* files. Start for SVO VASP tutorial as ipynb
2019-12-03 19:29:09 -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
Alexander Hampel
6cedb8aaaa
Extended the documentation for the VASP interface, with more precise statements about the actual implementation.
2019-11-05 11:40:23 -05:00
Nils Wentzell
762435cf0b
Add github issue templates for bug and feature request
2019-10-16 10:01:16 -04:00
Manuel Zingl
ef74ea30b8
Update Changelog
2019-10-15 10:06:35 -04:00
Nils Wentzell
9bca12d1ea
[jenkins] Synchronize Jenkinsfile with app4triqs
2019-10-10 13:46:39 -04:00
Malte Schüler
7a6450b6fa
implemented multiple ncsf VASP cycles
2019-09-16 10:59:46 +02:00
Manuel
2d491050cc
[doc] Make doc around .indmftpr clear (issue #122 )
2019-08-26 13:19:14 -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
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
