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
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
Philipp D
c3114e313a
[cmake] streamline top-level cmake
...
* enforces major.minor version check against triqs
* adds header boilerplate
* minor cleaning
2019-06-26 13:56:56 -04:00
Nils Wentzell
d02eff9ce3
[cmake] Consistently use PROJECT_SOURCE_DIR over CMAKE_SOURCE_DIR
2019-06-26 11:35:52 -04:00
Nils Wentzell
b0bb95d61e
[cmake] Use PROJECT_VERSION as defined through project(..) over APP4TRIQS_VERSION
2019-06-26 11:35:20 -04:00
Nils Wentzell
24f49da39c
[cmake] Do not enable compiler warnings globally but instead through an interface target
2019-06-26 11:06:12 -04:00
Nils Wentzell
162bf1a482
[travis] Build triqs in debug mode, build only with two cores
2019-06-26 10:55:03 -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
