LCPQ/quantum_package
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2,376 Commits 6 Branches 5 Tags 93 MiB
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21 Commits

Author SHA1 Message Date
Anthony Scemama
4dd50301f1 Merge Anouar (#53) 
* Fix THE QMCPACK Determinant print

* Add correlation_energy_ratio_max as an exit criterion

* Fix Print

* Fix ENDIF

*  Fix comment
 2017-04-21 22:34:25 +02:00
Thomas Applencourt
f0c30cc7f2 Update qp_convert_qmcpack_to_ezfio.py 2016-11-04 16:00:47 -05:00
Anthony Scemama
1bb1575da2 Merge pull request #167 from scemama/master 
OpenMP Bug corrected
 2016-06-06 23:30:11 +02:00
Thomas Applencourt
fbcddd5b62 Update qp_convert_qmcpack_to_ezfio.py 
Support python 2.6 for qmcpack
 2016-03-10 08:40:20 +01:00
Thomas Applencourt
7613488976 Merge pull request #38 from scemama/master 
Good
 2016-03-07 20:33:50 +01:00
Anthony Scemama
6b3ba6a99e Fixed QMCPACK bugs (Issue #154) 2016-03-07 20:13:43 +01:00
TApplencourt
92094534e2 Fix qmc pack converter 2016-03-07 10:51:11 +01:00
TApplencourt
f20e735a18 Merging 2016-03-04 18:33:04 +01:00
TApplencourt
54a001743b qmcpack Transform +/- -> 10 2016-03-01 15:42:16 +01:00
TApplencourt
6171d5c204 Transform +/- -> 10 2016-03-01 15:41:41 +01:00
TApplencourt
590b0d6edb Fix qmcpack convert 2016-02-29 11:26:33 +01:00
Thomas Applencourt
3f38c8a81c It seem the Second 64 is always 0 in psi_det 2016-02-26 17:07:36 +01:00
Thomas Applencourt
fa2499bc4e Z are now Z effectif in block. 2016-02-26 14:17:05 +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
5d2434e19c qp_convert_qmcpack_from_ezfio -> qp_convert_qmcpack_to_ezfio 2016-02-08 09:03:00 +01:00
TApplencourt
33d70af2e5 Correct the qmcpack script 2016-02-04 18:50:40 +01:00
TApplencourt
7453b47f14 qmcpack No phase reorder and only one basis by atom 2016-02-02 16:20:12 +01:00
TApplencourt
99a9ba01e1 Same phase for the MOs than gamess 2016-01-27 10:48:10 +01:00
Anthony Scemama
ef81bcb0b4 Corrected 2016-01-19 17:35:32 +01:00
Anthony Scemama
ae9599c601 Added qmcpack module 2016-01-19 17:06:57 +01:00