Emmanuel Giner
|
27a121bc1b
|
added print_hcc and OVB plugin
|
2016-02-17 10:52:57 +01:00 |
|
Emmanuel Giner
|
19e276fc0d
|
added the mulliken and hyperfine coupling constants analysis
|
2016-02-16 18:32:53 +01:00 |
|
Emmanuel Giner
|
0b60c76656
|
Merge pull request #145 from eginer/master
Added the diagonalize_s2 option
|
2016-02-16 18:07:15 +01:00 |
|
Emmanuel Giner
|
6bbc24c1ec
|
Added the diagonalize_s2 option
|
2016-02-16 17:43:26 +01:00 |
|
Emmanuel Giner
|
5720769291
|
Merge pull request #144 from eginer/master
added tests for all_1h_1p
|
2016-02-16 13:07:45 +01:00 |
|
Emmanuel Giner
|
2127503405
|
added tests for all_1h_1p
|
2016-02-16 12:34:04 +01:00 |
|
Emmanuel Giner
|
edd98629d8
|
Merge pull request #143 from eginer/master
Added H_apply.irp.f in All_singles
|
2016-02-16 12:00:08 +01:00 |
|
Emmanuel Giner
|
23c90a2572
|
Merge pull request #142 from eginer/master
added the All_singles module
|
2016-02-16 11:38:20 +01:00 |
|
Emmanuel Giner
|
843a9b3b88
|
Added H_apply.irp.f in All_singles
|
2016-02-16 11:26:24 +01:00 |
|
Emmanuel Giner
|
92dd252be0
|
added the All_singles module
|
2016-02-16 11:14:19 +01:00 |
|
Thomas Applencourt
|
5bad973ba6
|
Don't remove python executable when make clean
|
2016-02-15 08:15:43 +01:00 |
|
Thomas Applencourt
|
acb8c1a225
|
Update README.md
|
2016-02-12 13:48:43 +01:00 |
|
Thomas Applencourt
|
023ff8cefb
|
Merge pull request #141 from lorenzotenti/master
Added the Orbital Entanglement plugin
|
2016-02-12 13:43:19 +01:00 |
|
Lorenzo Tenti
|
6d30dabc8b
|
Added the Orbital Entanglement plugin, added the list of active orbitals in bitmasks.irp.f.
|
2016-02-12 12:27:13 +01:00 |
|
Thomas Applencourt
|
3d12ee82da
|
Merge pull request #137 from TApplencourt/master
Corected script qmcpack
|
2016-02-08 14:43:13 +01:00 |
|
TApplencourt
|
7c91cfbe52
|
qp -> qmcpack support now more than 64 MO for the det representation
|
2016-02-08 14:39:23 +01:00 |
|
TApplencourt
|
8c5338a081
|
Working MO git add plugins/qmcpack/qp_convert_qmcpack_to_ezfio.py!
|
2016-02-08 11:10:24 +01:00 |
|
TApplencourt
|
ad21a3b8ce
|
Solve OpenMP segfault lock init
|
2016-02-08 09:49:40 +01:00 |
|
TApplencourt
|
5d2434e19c
|
qp_convert_qmcpack_from_ezfio -> qp_convert_qmcpack_to_ezfio
|
2016-02-08 09:03:00 +01:00 |
|
Anthony Scemama
|
4205cadd35
|
README : larger image
|
2016-02-07 22:01:50 +01:00 |
|
Anthony Scemama
|
0cbc91667f
|
README : Migrated video from YouTube to Vimeo
|
2016-02-07 22:00:40 +01:00 |
|
Anthony Scemama
|
b1944d91d1
|
Added Youtube demo
|
2016-02-06 18:45:11 +01:00 |
|
Anthony Scemama
|
c7216248d3
|
Merge pull request #136 from scemama/master
Corrected bug with sperical guess
|
2016-02-04 23:58:07 +01:00 |
|
|
|
647d4ad6de
|
Corrected bug with sperical guess
|
2016-02-04 23:33:40 +01:00 |
|
Thomas Applencourt
|
3e8e8ab0d4
|
Merge pull request #135 from TApplencourt/master
QMCPACK correction
|
2016-02-04 18:55:32 +01:00 |
|
TApplencourt
|
33d70af2e5
|
Correct the qmcpack script
|
2016-02-04 18:50:40 +01:00 |
|
TApplencourt
|
78317b2f9c
|
Remove scripts/qp_convert_qmcpack_from_ezfio.py
|
2016-02-04 16:10:47 +01:00 |
|
Anthony Scemama
|
9943091327
|
Merge pull request #133 from scemama/master
Corrected bug in spherical guess MOs
|
2016-02-04 14:03:05 +01:00 |
|
|
|
ceb4ef8d08
|
Updated tests
|
2016-02-04 13:53:57 +01:00 |
|
|
|
6e6a8ac82a
|
Corrected bug in spherical guess MOs
|
2016-02-04 10:56:39 +01:00 |
|
Thomas Applencourt
|
d93debe2db
|
Update configure
|
2016-02-03 18:01:28 +01:00 |
|
Thomas Applencourt
|
e08bc59742
|
Update README.md
|
2016-02-03 17:56:48 +01:00 |
|
Thomas Applencourt
|
0dbd2ad08b
|
Update qp_convert_qmcpack_from_ezfio.py
|
2016-02-03 17:46:14 +01:00 |
|
Anthony Scemama
|
56ec2abe21
|
Merge pull request #132 from scemama/master
Corrected bug when generating pseudopotentials
|
2016-02-03 00:45:12 +01:00 |
|
|
|
d94138cfed
|
Corrected bug when writing pseudo to EZFIO
|
2016-02-03 00:37:03 +01:00 |
|
TApplencourt
|
7453b47f14
|
qmcpack No phase reorder and only one basis by atom
|
2016-02-02 16:20:12 +01:00 |
|
garniron
|
83c38c4a55
|
Merge pull request #7 from LCPQ/master
update
|
2016-01-29 15:07:05 +01:00 |
|
Yann Garniron
|
8f658f3a17
|
Merge branch 'master' into microlist
|
2016-01-29 10:56:04 +01:00 |
|
Yann Garniron
|
111a47cbf9
|
qp_edit
|
2016-01-29 10:19:33 +01:00 |
|
|
|
ccc061fbeb
|
Introduced MR-CEPA. Not working yet
|
2016-01-28 14:50:24 +01:00 |
|
|
|
9d3900c7ee
|
qp_module is now case insensitive
|
2016-01-27 17:15:57 +01:00 |
|
Anthony Scemama
|
3fad040590
|
Merge pull request #131 from scemama/master
Calculations in Spherical coordinates
|
2016-01-27 17:03:20 +01:00 |
|
TApplencourt
|
99a9ba01e1
|
Same phase for the MOs than gamess
|
2016-01-27 10:48:10 +01:00 |
|
|
|
434c1d1e61
|
Updated tests in Spherical AOs
|
2016-01-27 00:50:45 +01:00 |
|
|
|
8a566b1e63
|
Implemented Spherical AOs
|
2016-01-27 00:19:08 +01:00 |
|
Anthony Scemama
|
1ae417c08f
|
Merge pull request #129 from scemama/master
Cleaning between merges
|
2016-01-26 15:27:19 +01:00 |
|
|
|
6162685051
|
Corrected qp_print_basis
|
2016-01-26 15:17:25 +01:00 |
|
|
|
e2836ee5e0
|
Merge branch 'LCPQ-master'
|
2016-01-26 15:08:24 +01:00 |
|
|
|
790e46f506
|
Moved Python script for qmcpack in qmcpack module
|
2016-01-26 15:08:09 +01:00 |
|
|
|
6361e1bf9c
|
Merge thomas
|
2016-01-26 15:05:46 +01:00 |
|
