523 Commits

This Branch

This Branch

All Branches

Author	SHA1	Message	Date
Thomas Applencourt	5962aff7ee	mend ... Beter automisation for put_pseudo_in_ezfio.py	2015-04-10 16:51:46 +02:00
Thomas Applencourt	409660b0c6	mend ... Beter automisation for put_pseudo_in_ezfio.py	2015-04-10 16:20:28 +02:00
Thomas Applencourt	96fed344ef	Beter automisation for put_pseudo_in_ezfio.py	2015-04-10 16:08:06 +02:00
Thomas Applencourt	c1d69942c0	working bug ugly pot_ao_ints	2015-04-10 16:02:21 +02:00
Thomas Applencourt	0ebbe6f820	Working put_pseudo_in_ezfio	2015-04-10 14:43:03 +02:00
Thomas Applencourt	1cb79a58a4	Realy ugly (need to use create_ez and set alpha and beta), but working	2015-04-10 09:43:28 +02:00
Thomas Applencourt	64ea60c727	Working Local	2015-04-07 16:59:42 +02:00
Thomas Applencourt	cca5ebc404	Move need.irp.f into MonoInts	2015-04-07 14:24:05 +02:00
Thomas Applencourt	ef65e3e513	New int.f90 working with A=B=C	2015-04-07 10:27:22 +02:00
Thomas Applencourt	5240e59d40	Mv Pseudo in MonoInts	2015-04-07 08:48:10 +02:00
Thomas Applencourt	37e049ea1a	Add ezfio support	2015-04-03 18:44:08 +02:00
Thomas Applencourt	e5c2d5ee65	add michel routine	2015-04-03 13:34:27 +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	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
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
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