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
9839dcdf9e
Make mu and total density real
2019-08-15 13:12:12 -04:00
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
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
Malte Schüler
96a6891f64
plovasp: first working version of H(k) and complement
2019-06-27 15:21:07 +02:00
Malte Schüler
90de1f3ab6
plovasp: added new input flags. Implemented band selection. Finished implementing corr.
2019-06-27 09:05:04 +02:00
Manuel
f0f998616e
wien2k_converter: read up or dn pmat and oubwin file if SO=1
2019-06-26 14:19:18 -04:00
Manuel
7946e548a2
Fix SO/SP in reading pmat and oubwin files
2019-06-14 11:18:58 -04:00
Manuel
5bb1d34459
SO/SP error in reading pmat and oubwin files
2019-06-14 11:08:12 -04:00
aichhorn
10e0143413
make total_density in calc_mu a real number
2019-06-13 16:06:00 +02:00
aichhorn
ba47c6a206
remove some bugs in the SrVO3 tutorial
2019-06-11 17:41:43 +02:00
aichhorn
d70b74831a
Merge branch 'unstable' of https://github.com/TRIQS/dft_tools into unstable
2019-06-11 17:22:50 +02:00
aichhorn
06273aff93
remove old reference to path_to_triqs from install.rst
2019-06-11 17:21:51 +02:00
Nils Wentzell
555084f149
Update links in README.md
2019-06-11 17:19:54 +02:00
Nils Wentzell
fdc34c4d06
Update links in README.md
2019-06-11 17:19:27 +02:00
Manuel
64d9215dd0
Bring install.rst in line with other applications
2019-05-16 18:20:18 -04:00
Manuel Zingl
2fea75133b
Merge pull request #114 from egcpvanloon/patch-1
...
Update install.rst: add missing cmake command
2019-05-16 18:13:36 -04:00
egcpvanloon
ac33d05faf
Update install.rst: add missing cmake command
2019-05-06 14:28:29 +02:00
Dylan Simon
876f1a27f2
[jenkins] Rename docker repo to packaging
2019-04-29 14:39:39 -04:00
Nils Wentzell
ff6ff34be8
[doc] Install doc files to share/doc/triqs_dft_tools
2019-04-26 15:08:57 -04:00
Dylan Simon
883111d3a9
[jenkins] update submodule name in docker check
2019-04-26 14:34:54 -04:00
Nils Wentzell
31d6199c90
[doc] Fix github logo
2019-04-26 14:34:20 -04:00
Nils Wentzell
a1ecfd883f
[cmake] Prepare packaging for 2.1.0 release
2019-04-26 14:25:58 -04:00
