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Commit Graph

545 Commits

Author SHA1 Message Date
cf906395fb
Merge pull request #83 from QuantumPackage/bugfix
Bugfix
2020-02-17 07:10:29 -06:00
f820b4a16f
Merge branch 'master' into bugfix 2020-02-17 07:10:16 -06:00
25247efd25 Merge branch 'master' into bugfix 2020-02-17 11:14:34 +01:00
5ff385620c Fixed install 2020-02-17 11:14:18 +01:00
a2794cbb33
Merge pull request #77 from QuantumPackage/bugfix
Python2 in resultsFile
2020-02-12 15:31:40 -06:00
978c0e5b3c Fixed wrong path 2020-02-12 21:42:49 +01:00
ca295847cd Merge branch 'master' into bugfix 2020-02-12 21:14:21 +01:00
6d10e4f0cc Fix resultsFile Python2 download 2020-02-12 21:14:12 +01:00
82e68255b2
Removed qmcpack specific function 2020-02-12 13:08:05 -06:00
0e29b1c264 Basis warning 2020-02-04 16:49:16 +01:00
694df1d649
Fixed sexplib version in configure 2020-01-07 11:02:11 +01:00
b9e30a96ac
Merge branch 'master' into bugfix 2020-01-07 11:01:44 +01:00
39be892bfe Fixed sexplib version in configure 2020-01-07 09:25:00 +01:00
66967702d7 Merge branch 'master' into bugfix 2020-01-07 09:24:27 +01:00
197b1b8af7 Updated papers 2020-01-06 09:40:35 +01:00
c2a6c99c4c Merge branch 'master' into biblio 2020-01-06 09:32:54 +01:00
Anouar Benali
aded338cc5 Fix for save_for_qmcpack (#72) 2020-01-02 13:17:17 -06:00
4dde03bf38 Allow negative charges in qp_create_ezfio 2019-11-26 14:27:48 +01:00
98857368ee
Merge pull request #71 from QuantumPackage/bugfix
Fixed selection weight on slaves
2019-11-19 20:54:03 +01:00
9a149e4cfb Fixed selection weight on slaves 2019-11-19 18:59:34 +01:00
55736addf2 Update tests 2019-11-19 18:07:51 +01:00
328672f6be Comments 2019-10-30 15:28:46 +01:00
4087f1ebbc Update fci tests 2019-10-29 18:00:09 +01:00
35f7b26ec5 Fixed bug in get_d0 2019-10-29 12:15:20 +01:00
7237e885c3 Removed debbuging code 2019-10-29 01:26:34 +01:00
b7fc1b94a6 Fixed bug in singles 2019-10-29 01:22:42 +01:00
634aa4d7a3
Update README.md 2019-10-28 19:20:02 +01:00
ced612bd06 Shortened file names 2019-10-28 18:24:48 +01:00
d516a57650
Merge pull request #70 from QuantumPackage/dev-lct
Version 2.1
2019-10-28 17:57:28 +01:00
Emmanuel Giner LCT
294cd677f1 added EZFIO.cfg and test file for casscf 2019-10-28 16:11:23 +01:00
Emmanuel Giner LCT
50d972923c Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct 2019-10-28 16:08:55 +01:00
Emmanuel Giner LCT
6fb14f05a7 added EZFIO.cfg 2019-10-28 16:08:37 +01:00
d00f55c28a Update EZFIO 2019-10-27 23:48:25 +01:00
Emmanuel Giner LCT
b470cb6c1e state average works 2019-10-25 17:31:09 +02:00
Emmanuel Giner LCT
65a5b87a43 put the correct weight in the 2RDM 2019-10-25 01:30:30 +02:00
Emmanuel Giner LCT
4257399ca9 Compatibility with EZFIO v1.6.0 2019-10-24 21:41:54 +02:00
Emmanuel Giner LCT
9ba571a910 removed generators bitmaks, and casscf with not continuous orbital windows is working 2019-10-24 19:02:42 +02:00
Emmanuel Giner LCT
40239f100c Merge alors 2019-10-24 13:56:53 +02:00
Emmanuel Giner LCT
502e787323 added general svd for new mo 2019-10-24 13:44:40 +02:00
Emmanuel Giner
7793832613 tunning the neworbs 2019-10-23 02:50:11 +02:00
Emmanuel Giner
99a3071489 the casscf adapts 2019-10-23 02:42:17 +02:00
eginer
b7992a11a9 working ... 2019-10-23 00:11:55 +02:00
eginer
0b6bc9abc1 not much of improvements ... 2019-10-22 20:22:54 +02:00
eginer
713ef176a1 natural orbitals of the super_ci works 2019-10-22 20:00:19 +02:00
eginer
ecc9faa0b9 super_ci density matrix seems to work 2019-10-22 19:39:49 +02:00
eginer
c518296711 Merge branch 'casscf_good' into features_casscf 2019-10-22 19:01:44 +02:00
eginer
4c69e8fd00 modified core_inact dimension 2019-10-22 19:01:31 +02:00
eginer
fb73acf38d super_ci dm not working 2019-10-22 18:56:26 +02:00
eginer
d1145b48db added swap_orb.irp.f 2019-10-22 14:18:25 +02:00
eginer
7df04ab04e removed useless files in casscf 2019-10-22 10:39:27 +02:00