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1318 Commits

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Author SHA1 Message Date
Thomas Applencourt
e5c2d5ee65 add michel routine 2015-04-03 13:34:27 +02:00
Anthony Scemama
3a00a533f2 Merge branch 'master' of git://github.com/TApplencourt/quantum_package into TApplencourt-master 2015-04-03 12:39:03 +02:00
Thomas Applencourt
26e41d52a5 Fix conflicts 2015-04-02 15:04:18 +02:00
Thomas Applencourt
ec62415813 Merge branch 'LCPQ-master' 2015-04-02 15:03:38 +02:00
Thomas Applencourt
2a58db3f77 Fix conflicts 2015-04-02 15:03:30 +02:00
Thomas Applencourt
11c0013992 Autobuild qp_edit.ml 2015-04-02 14:46:24 +02:00
Anthony Scemama
cf31a07818 Added gitattributes 2015-04-02 12:30:34 +02:00
Anthony Scemama
b797a9ed69 Merge branch 'master' of git://github.com/LCPQ/quantum_package 
Conflicts:
	src/NEEDED_MODULES
 2015-04-02 12:08:13 +02:00
Anthony Scemama
98f2454592 Merge pull request #3 from TApplencourt/master 
BiInt => Bi_elec_integrales and many minor bug
 2015-04-02 12:04:10 +02:00
Anthony Scemama
2204bc4aba Corrected CAS-SD bug 2015-04-02 11:40:16 +02:00
Thomas Applencourt
295579b7d9 Add docopt for a beter ei_handler.py cli 2015-04-02 10:28:44 +02:00
Anthony Scemama
c8c64a76ff Renamed psi_generators in psi_det_generators 2015-04-02 10:26:45 +02:00
Anthony Scemama
a95adca2c7 Working on MRCC 2015-04-02 10:13:33 +02:00
Thomas Applencourt
1b6a3d74a1 Add print into output on cisd_sc2_selection.irp.f 2015-04-01 15:50:34 +02:00
Thomas Applencourt
780b0276ee Amelioration of unit test 2015-04-01 14:56:52 +02:00
Thomas Applencourt
88db8c9ae6 Add new type Disk_access (Read Write None) 2015-04-01 14:14:01 +02:00
Anthony Scemama
ad75f3fd68 Working on MRCC 2015-04-01 13:23:02 +02:00
Anthony Scemama
18b038e06d Corrected little bugs 2015-04-01 13:22:00 +02:00
Thomas Applencourt
00be8bc06a precision for unit test set to 5.e-8 2015-03-31 13:41:20 +02:00
Thomas Applencourt
274f2752d0 Add gitignore to ezfio_default for filter generated file 2015-03-31 11:59:47 +02:00
Thomas Applencourt
855e839c35 '=' is not alowed in EZFIO.cfg. Ocaml bug 2015-03-31 11:45:18 +02:00
Thomas Applencourt
ba805c3d8e '=' is not alowed in EZFIO.cfg. Ocaml bug 2015-03-31 11:41:07 +02:00
Thomas Applencourt
2c0480fcd8 Ocaml generator need l_ezfio_name and not l_provider 2015-03-31 11:14:45 +02:00
Thomas Applencourt
0a8d393dbc BiInt => Bielec_integrals 2015-03-31 10:51:11 +02:00
Thomas Applencourt
951a4e35e0 CISD (SC)^2 into CISD (SC)^2 SELECTED cause is the name of the module 2015-03-31 09:33:16 +02:00
Anthony Scemama
98da6c7a3e Merge pull request #2 from TApplencourt/master 
Add EZFIO.cfg
 2015-03-30 18:59:31 +02:00
Thomas Applencourt
e9665c276c Add cisd_sc2_selected to qp_edit 2015-03-30 17:56:17 +02:00
Thomas Applencourt
ac7490635a Add EZFIO.cfg to ezfio_generate_ocaml 2015-03-30 17:36:39 +02:00
Thomas Applencourt
4c3803f383 Add mo_guess into EZFIO.cfg 2015-03-30 16:50:27 +02:00
Thomas Applencourt
96d69921ff Beter doc for ei_handler 2015-03-30 14:56:00 +02:00
Thomas Applencourt
580d2a26df Merge branch 'master' of github.com:TApplencourt/quantum_package 2015-03-30 11:59:36 +02:00
Thomas Applencourt
ed0aaefbea Merge pull request #3 from LCPQ/master 
Merge
 2015-03-30 12:13:02 +02:00
Thomas Applencourt
c484b9cf93 Set parameter in unit_test.py 2015-03-30 11:57:42 +02:00
Thomas Applencourt
757b785f30 Fix unit_test 2015-03-30 11:47:56 +02:00
Thomas Applencourt
d458696fcb Add convert_ezfio.sh 2015-03-30 11:21:34 +02:00
Thomas Applencourt
53f473cfae Add EZFIO.cfg to Hartree_fock 2015-03-30 11:17:09 +02:00
Thomas Applencourt
1cb8a7bdd9 Remove 2015-03-30 10:48:52 +02:00
Thomas Applencourt
94b0209b01 I guess with Input_full_ci is beter... 2015-03-30 10:38:13 +02:00
Thomas Applencourt
125e7d4c8f Add doc and global varialbe in unit_test 2015-03-30 10:37:11 +02:00
Thomas Applencourt
aa7bfdc46d Beter unit test 2015-03-30 10:15:35 +02:00
Thomas Applencourt
6bdbe6a78c Cleaning ei_handler.py 2015-03-30 09:45:00 +02:00
Anthony Scemama
be8818538a Completed SVD ezfio for QMC=Chem 2015-03-28 00:15:09 +01:00
Thomas Applencourt
d9e6c9f708 First try of unit test 2015-03-27 19:04:08 +01:00
Thomas Applencourt
d76f3683e1 Fixed ocaml generator 2015-03-27 18:15:23 +01:00
Anthony Scemama
e7f0704365 Merge pull request #44 from scemama/master 
Fix IRPF90 variable
 2015-03-27 18:14:15 +01:00
Thomas Applencourt
ba190353e8 ei_handler now handle ezfio_default 2015-03-27 17:25:57 +01:00
Thomas Applencourt
b281ab1248 Input need a default, not output ! 2015-03-27 16:56:35 +01:00
Thomas Applencourt
5f84af566c Fix veryclean in QPROOT 2015-03-27 16:16:28 +01:00
Thomas Applencourt
fe93782666 ei_handler write Input_full_ci.ml 2015-03-27 16:12:47 +01:00
Anthony Scemama
3284b9d645 Added spindeterminants EZFIO routines 2015-03-27 13:38:44 +01:00