152 Commits

Author	SHA1	Message	Date
Thomas Applencourt	93eafd009d	Update the EZFIO.cfg with the new keyword	2015-06-18 15:04:44 +02:00
Thomas Applencourt	abbcb3195a	Change global variable	2015-06-18 11:11:14 +02:00
Anthony Scemama	96a16cc46e	Little changes	2015-06-11 16:25:35 +02:00
Anthony Scemama	0a72c3af4c	Minor changes	2015-06-09 11:15:56 +02:00
Thomas Applencourt	f35b20d7f4	Fix ocaml #8	2015-06-08 18:16:28 +02:00
Thomas Applencourt	e259962e35	Try to debug	2015-06-08 15:16:28 +02:00
Thomas Applencourt	e99034d3f9	Try to merge...	2015-06-03 14:03:11 +02:00
Thomas Applencourt	985592ad89	Fix ocaml makefile	2015-06-03 13:23:10 +02:00
Thomas Applencourt	1ef8ff12fd	Corrent create_executables_list.sh path	2015-06-03 12:03:12 +02:00
Thomas Applencourt	8bf723dcfc	Mega cleaning.	2015-06-02 18:17:59 +02:00
Thomas Applencourt	7396f2985f	Modify some file	2015-06-02 15:47:24 +02:00
Thomas Applencourt	dff2d2f8fa	Fix for travis (add Read_compilation)	2015-05-26 16:09:09 +02:00
Thomas Applencourt	7f6a006881	Fix issue when needed module is empty and beter rule for ocaml	2015-05-26 10:13:27 +02:00
Thomas Applencourt	47b8ca4873	Ninja work now /tmp/ninja/ninja -v -d explain build_all_binary!	2015-05-25 18:40:20 +02:00
Anthony Scemama	e50e967018	Added Davidson in MRCC	2015-05-21 10:15:13 +02:00
Anthony Scemama	92209e7df9	-p option for pseudos OK	2015-05-04 20:23:06 +02:00
Anthony Scemama	8fab38fcc0	InteRgrals corrected	2015-05-04 20:19:59 +02:00
Thomas Applencourt	1a9ced8f25	Merge with ao_normalized_ordered_....	2015-05-04 19:05:28 +02:00
Thomas Applencourt	ae4bc3d71b	Don't use pseudo by default	2015-05-02 15:14:50 +02:00
Thomas Applencourt	cdc9f46428	Suport pseudo in qp_create	2015-05-02 14:50:23 +02:00
Thomas Applencourt	af52b1c4c3	Fix merge issue	2015-05-01 10:37:05 +02:00
Thomas Applencourt	281dd89c25	Move create script into create folder	2015-04-30 14:10:41 +02:00
Anthony Scemama	14d59648af	Changed ao_coef to ao_coef_normalized_ordered	2015-04-25 01:10:02 +02:00
Thomas Applencourt	2090015c61	Merge pull request #10 from TApplencourt/master ... Merge with master	2015-04-21 18:00:32 +02:00
Thomas Applencourt	bf997c5583	Add all the mising file...	2015-04-20 18:42:52 +02:00
Thomas Applencourt	3b59fca0c7	Add EZFIO.cfg in determinants	2015-04-20 15:20:38 +02:00
Thomas Applencourt	70de4546b8	Merge pull request #8 from TApplencourt/master ... Merge	2015-04-13 13:44:22 +02:00
Thomas Applencourt	e740bfa8bc	Fixing .gitignore	2015-04-13 13:19:54 +02:00
Thomas Applencourt	6958490a02	Merge	2015-04-10 18:10:03 +02:00
Thomas Applencourt	1abca0aa68	Trying to merge	2015-04-10 18:05:47 +02:00
Anthony Scemama	9b2324ae51	Solved problem with lowercases	2015-04-07 10:17:38 +02:00
Thomas Applencourt	e5c2d5ee65	add michel routine	2015-04-03 13:34:27 +02:00
Thomas Applencourt	11c0013992	Autobuild qp_edit.ml	2015-04-02 14:46:24 +02:00
Thomas Applencourt	88db8c9ae6	Add new type Disk_access (Read Write None)	2015-04-01 14:14:01 +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	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	ed0aaefbea	Merge pull request #3 from LCPQ/master ... Merge	2015-03-30 12:13:02 +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	fe93782666	ei_handler write Input_full_ci.ml	2015-03-27 16:12:47 +01:00
Anthony Scemama	ad3a1792a5	Corrected SegFault with ifort	2015-03-26 23:38:40 +01:00
Thomas Applencourt	94e06e2a5b	Ocaml default on multiple files	2015-03-26 18:24:40 +01:00
Anthony Scemama	ded78166db	Corrected ocaml makefile	2015-03-26 02:03:01 +01:00
Anthony Scemama	a500848a8b	Improved Ocaml makefile	2015-03-26 01:35:50 +01:00
Anthony Scemama	a6367d4b57	Introduce ezfio_interface.py and EZFIO.cfg in Full_CI	2015-03-24 19:52:01 +01:00
Anthony Scemama	a094629601	Added Huckel guess and fixed compatibility with new EMSL	2015-03-20 11:34:24 +01:00
Anthony Scemama	b358afb610	Changed bitmask_reference to bitmask_cas	2015-03-02 12:06:31 +01:00
Anthony Scemama	e37bc2c15f	Added -c option in qp_edit to only check input.	2015-02-23 14:26:12 +01:00