LCPQ/quantum_package
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1,968 Commits 6 Branches 5 Tags 93 MiB
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Author SHA1 Message Date
Anthony Scemama
37f091845c Updated lambda MRCC 2016-03-29 14:13:02 +02:00
Anthony Scemama
57709397d1 Cleaning 2016-03-28 23:45:25 +02:00
Thomas Applencourt
1126827890 Merge pull request #158 from eginer/master 
Minor changes in the Molden folder
 2016-03-24 17:20:38 +01:00
Anthony Scemama
d6b970e8a7 Auto-generation of libint required files 2016-03-22 13:28:03 +01:00
Anthony Scemama
3b14123cad Update README.md 2016-03-19 18:26:39 +01:00
Anthony Scemama
cf527198ab QP Image 2016-03-19 18:25:04 +01:00
Anthony Scemama
5065178bb1 QP Logo 2016-03-19 18:22:09 +01:00
Emmanuel Giner
3223f9a14c Merge pull request #157 from lorenzotenti/master 
print_mo works with new version of Molden, loc_cele fixed.
 2016-03-15 01:23:00 +01:00
Emmanuel Giner
1b376ec135 rm Molden/aos.irp.f 2016-03-15 01:16:56 +01:00
Emmanuel Giner
7c01f2c003 moved Molden/aos.irp.f in AO_Basis/aos.irp.f 2016-03-15 01:16:24 +01:00
Emmanuel Giner
04e52f0053 Merge pull request #2 from LCPQ/master 
Merge the changes of Lorenzo Tenti on print_mo
 2016-03-15 01:25:07 +01:00
Lorenzo Tenti
87f57a1f79 Deleted debug prints in configure 2016-03-14 18:08:56 +01:00
Emmanuel Giner
7d1974d530 Merge pull request #156 from eginer/master 
FOBO-SCF algorithm in a stable version,
 2016-03-14 17:57:11 +01:00
Lorenzo Tenti
e195d9572c Merge branch 'LCPQ-master' 2016-03-14 17:49:26 +01:00
Lorenzo Tenti
045d116bd3 Merge branch 'master' of https://github.com/LCPQ/quantum_package into LCPQ-master 
Conflicts:
	ocaml/qp_edit.ml
	plugins/loc_cele/loc.f
	plugins/loc_cele/loc_cele.irp.f
 2016-03-14 17:49:10 +01:00
Lorenzo Tenti
34dce5e161 Now print_mo works with the new version of Molden, loc_cele fixed. 2016-03-14 17:32:20 +01:00
Emmanuel Giner
470a6d51c9 rm FOBOCI/H_apply_dressed_autonom_bis.irp.f 2016-03-14 16:21:05 +01:00
Emmanuel Giner
5b3fbf792d Merge branch 'LCPQ-master' 2016-03-14 16:12:55 +01:00
Emmanuel Giner
f030c4b6fe Merged with LCPQ 2016-03-14 16:12:25 +01:00
Emmanuel Giner
4cef44732e Program FOBO-SCF works 2016-03-14 16:01:55 +01:00
Emmanuel Giner
ac8e530372 FOBO-SCF executable works 2016-03-11 23:27:39 +01:00
Yann Garniron
cda419d0f7 added missing files 2016-03-11 20:26:50 +01:00
Yann Garniron
7f583946c2 experimental mrcepa0/mrsc2 2016-03-11 19:35:57 +01:00
Thomas Applencourt
fbcddd5b62 Update qp_convert_qmcpack_to_ezfio.py 
Support python 2.6 for qmcpack
 2016-03-10 08:40:20 +01:00
Anthony Scemama
064998dba7 Merge pull request #33 from TApplencourt/master 
Libint
 2016-03-07 20:47:25 +01:00
Anthony Scemama
60d253ca4e Merge branch 'master' into develop 2016-03-07 20:41:48 +01:00
TApplencourt
b521a8d015 Merge branch 'master' of github.com:TApplencourt/quantum_package 2016-03-07 20:35:56 +01:00
TApplencourt
eec846e127 Fix libint integral 2016-03-07 20:35:38 +01:00
Thomas Applencourt
7613488976 Merge pull request #38 from scemama/master 
Good
 2016-03-07 20:33:50 +01:00
Anthony Scemama
66ce404ca4 Merge pull request #155 from scemama/master 
Fixed QMCPACK bugs (Issue #154)
 2016-03-07 20:25:57 +01:00
Anthony Scemama
6b3ba6a99e Fixed QMCPACK bugs (Issue #154) 2016-03-07 20:13:43 +01:00
Anthony Scemama
8720911ef7 Fixed QMCPACK bugs 2016-03-07 19:47:26 +01:00
TApplencourt
17992cc1ea Add eigen in libint in configure script 2016-03-07 18:23:22 +01:00
TApplencourt
67be38f588 Add .cc 2016-03-07 17:32:33 +01:00
TApplencourt
9f298cf670 Working libint 2016-03-07 17:28:07 +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
ca49adfa89 First try of libint 2016-03-04 18:29:59 +01:00
Yann Garniron
f65aae9538 init mrcepa0 2016-03-04 16:52:46 +01:00
Thomas Applencourt
7c0c3e0391 Merge pull request #153 from scemama/master 
Fixed #152 and corrected qp_edit bug
 2016-03-04 13:57:19 +01:00
Anthony Scemama
e1707d4313 Merge branch 'master' into develop 2016-03-04 12:19:51 +01:00
Anthony Scemama
58cfe027d4 Merge branch 'LCPQ-master' 2016-03-04 12:14:09 +01:00
Anthony Scemama
46e7005e7b Fixed #152 2016-03-04 12:11:38 +01:00
Anthony Scemama
5dd55ffab9 Corrected bug in qp_edit determinants 2016-03-04 11:58:22 +01:00
Thomas Applencourt
fb0e6a9d86 Merge pull request #149 from scemama/master 
Distributed PT2
 2016-03-04 11:56:02 +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