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Author SHA1 Message Date
Emmanuel Giner
8ad7a5c82f merging with new way 2016-09-10 17:00:34 +02:00
Emmanuel Giner
156cbbdb27 New way pt2 is ok for 2h1p 2016-09-10 16:51:09 +02:00
Emmanuel Giner
9a152ca037 Beginning new way for computing pt2 2016-09-10 12:32:33 +02:00
Emmanuel Giner
9121d1a604 corrected bugs in fock for MRPT 2016-09-08 15:48:52 +02:00
Emmanuel Giner
a6dced35ac strange things in MRPT 2016-09-08 12:28:02 +02:00
Emmanuel Giner
d5a76190ca Good Dyall Hamiltonian 2016-09-07 14:49:52 +02:00
Emmanuel Giner
dbf894a99a mrpt new with multi state version 2016-09-01 17:43:33 +02:00
Emmanuel Giner
6ebeae0a10 MRPT2 new with separated classes 2016-08-30 18:10:44 +02:00
Emmanuel Giner
8aebbd02cc New PT2 with dressed matrix is working on H2 2016-08-30 14:10:52 +02:00
Emmanuel Giner
3f11982d10 minor bug fixed in new mrpt2 2016-08-26 20:06:43 +02:00
Emmanuel Giner
35e4e5fde3 forgot the pt2_new.irp.f 2016-08-26 18:01:41 +02:00
Emmanuel Giner
0075d01bd9 New perturbation theory is working 2016-08-26 18:00:49 +02:00
Emmanuel Giner
78254c68c9 Formally finished to code the MRPT_Utils 2016-08-24 16:43:01 +02:00
Emmanuel Giner
a0d5869054 Modifs of fobo-scf 2016-07-16 16:09:50 +02:00
Emmanuel Giner
e50cfeee02 Integration for DFT seems to be ok, but need to improve the angular part 2016-04-21 23:59:50 +02:00
Emmanuel Giner
83f77b61c8 Two body dm implemented 2016-04-18 20:49:49 +02:00
Emmanuel Giner
e432c470a1 begin DFT in qp 2016-04-17 23:30:04 +02:00
Emmanuel Giner
74f465be90 two bod is ok 2016-04-17 22:25:25 +02:00
Emmanuel Giner
80cf1472ca added the two body dm alpha beta 2016-04-04 17:28:49 +02:00
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
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
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
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
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
TApplencourt
92094534e2 Fix qmc pack converter 2016-03-07 10:51:11 +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
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
Anthony Scemama
0e4b6c0b53 Minor change 2016-02-23 09:21:29 +01:00
Anthony Scemama
b019cd04f0 Only 10k determinants max in qp_edit 2016-02-22 23:33:30 +01:00
Anthony Scemama
d17af2fdc7 Added clean context termination to ZMQ 2016-02-22 20:17:48 +01:00