359 Commits

Author	SHA1	Message	Date
Thomas Applencourt	185616f7e3	Add capitzalise to EZFIO_convert_output for consitenciy	2015-04-28 14:03:44 +02:00
Thomas Applencourt	0199837d2c	Merging...	2015-04-21 17:51:30 +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	cda3a5ee9c	Working !	2015-04-21 17:43:03 +02:00
Thomas Applencourt	fbab2d613e	New version of int.f90 for big alpha but not to much	2015-04-21 10:23:03 +02:00
Thomas Applencourt	bf997c5583	Add all the mising file...	2015-04-20 18:42:52 +02:00
Thomas Applencourt	8054b1e58a	New version of int.f90 for big alpha but not to much	2015-04-20 17:17:36 +02:00
Thomas Applencourt	3e2a3dfe0e	Put ezfio_filanme in output_	2015-04-20 15:41:19 +02:00
Thomas Applencourt	3b59fca0c7	Add EZFIO.cfg in determinants	2015-04-20 15:20:38 +02:00
Thomas Applencourt	78d42e2455	Add ezfio_dir to optional keyword in EZFIO.cfg	2015-04-20 09:48:38 +02:00
Thomas Applencourt	db558258b2	Remove WILL be DELETED and change ezfio_with_default in concequance	2015-04-20 09:11:12 +02:00
Thomas Applencourt	1fc1124d95	Remove open mp and add tmp array	2015-04-16 09:41:16 +02:00
Thomas Applencourt	b964301fd6	Put all the same size and allocate in int.f90	2015-04-14 16:14:58 +02:00
Thomas Applencourt	4a82305042	Print debug for n !!	2015-04-14 09:26:58 +02:00
Thomas Applencourt	79ee1f5a08	Working for the LOCAL part of NaCl	2015-04-13 18:50:37 +02:00
Thomas Applencourt	268b252e11	Working for Li2 but with **WARNING** bad convergence in int_prod_bessel	2015-04-13 18:38:46 +02:00
Thomas Applencourt	25f3b2ee01	Working for Li2 but with **WARNING** bad convergence in int_prod_bessel	2015-04-13 15:04:27 +02:00
Thomas Applencourt	e07351c729	Pseduo readme	2015-04-13 13:36:01 +02:00
Thomas Applencourt	70de4546b8	Merge pull request #8 from TApplencourt/master ... Merge	2015-04-13 13:44:22 +02:00
Thomas Applencourt	5947026af0	Fix update_README.py	2015-04-13 10:55:48 +02:00
Thomas Applencourt	e4b4871cb5	Remove fancy_type pickled when Make veryclean is call	2015-04-13 09:57:17 +02:00
Thomas Applencourt	92ce14a9b0	true -> True for the convention	2015-04-13 09:51:36 +02:00
Anthony Scemama	7d7626df53	Cleaning	2015-04-10 19:32:35 +02:00
Thomas Applencourt	0e9f78d51d	Merge #2	2015-04-10 18:13:06 +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	47d913a9ce	Fixed CAS-SD	2015-04-10 17:26:07 +02:00
Thomas Applencourt	c1d69942c0	working bug ugly pot_ao_ints	2015-04-10 16:02:21 +02:00
Anthony Scemama	6ac88cf789	Forgot file	2015-04-10 11:06:33 +02:00
Anthony Scemama	44e4cbe4b3	Forgot file	2015-04-10 10:37:07 +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
Anthony Scemama	17126c779e	Forgt EZFIO.cfg file	2015-04-10 00:45:09 +02:00
Anthony Scemama	8bb2c8c898	Removed debug in connected_to_ref.irp.f	2015-04-10 00:44:12 +02:00
Anthony Scemama	b5b211aaea	MRCC is parallelized	2015-04-09 23:59:06 +02:00
Anthony Scemama	0f2bdedb90	Moves psi_cas in Dets	2015-04-09 22:32:25 +02:00
Anthony Scemama	99e63935d4	MRCC works	2015-04-09 21:46:37 +02:00
Anthony Scemama	102bbb0b4f	Lots of minor fixes	2015-04-09 21:46:28 +02:00
Anthony Scemama	dd1a51af63	CAS-SD and CAS-SD selected	2015-04-09 10:57:15 +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
Anthony Scemama	dcd9310033	Solved problem with lowercases	2015-04-07 10:50:37 +02:00
Thomas Applencourt	ef65e3e513	New int.f90 working with A=B=C	2015-04-07 10:27:22 +02:00
Anthony Scemama	9b2324ae51	Solved problem with lowercases	2015-04-07 10:17:38 +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
Anthony Scemama	fe3c2bb875	Minor changes	2015-04-03 14:26:14 +02:00
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	2a58db3f77	Fix conflicts	2015-04-02 15:03:30 +02:00