102 Commits

Author	SHA1	Message	Date
Anthony Scemama	c476aa1159	MPI with I/O	2017-11-28 14:20:17 +01:00
Anthony Scemama	1a5a4d5ff2	Introduced MPI for EZFIO accesses	2017-11-28 01:05:28 +01:00
Anthony Scemama	f3501a2eda	Added qp_find_pi_space.ml	2017-09-19 18:59:32 +02:00
Anthony Scemama	54c4a6ed7b	Typos	2017-09-01 14:42:54 +02:00
Anthony Scemama	f2cb73f006	Increased integrals cache to 128 MOs	2017-08-20 12:27:08 +02:00
Anthony Scemama	3764b2b45d	Strating to remove Core	2017-08-18 19:43:52 +02:00
Anthony Scemama	c44a660a97	Fixed pseudo in gamess file	2017-07-24 16:26:01 +02:00
Anthony Scemama	bbb2c925b8	Typo	2017-07-11 07:18:59 +02:00
Anthony Scemama	14158742bf	Review	2017-06-19 09:42:52 +02:00
Anthony Scemama	e986a3cd44	Introduced mo_class in EZFIO	2017-06-13 12:20:55 +02:00
Anthony Scemama	20e7a23ef7	Fixed pseudos	2017-05-24 15:24:51 +02:00
TApplencourt	414aa32463	Add Read / Write for Nuclear Repulsion (usefull for PBC)	2017-05-08 16:27:29 +00:00
Anthony Scemama	98f3692f4c	Merged scemama-master	2017-04-20 19:18:16 +02:00
Anthony Scemama	a2750bb55c	Revert "merge with main branch"	2017-04-20 08:48:06 +02:00
Emmanuel Giner	03c50ebd2f	merged with toto	2017-04-13 16:27:08 +02:00
Anthony Scemama	06efe7ca16	Added -state option to qp_edit	2017-04-12 14:46:12 +02:00
Anthony Scemama	51cff0d890	Truncate wave function with -ndet flag of qp_edit	2017-04-12 13:15:44 +02:00
Anthony Scemama	4715857b07	Pseudo is read from resultsFile	2017-04-11 16:47:16 +02:00
Thomas Applencourt	6185049a20	Merge branch 'master' into master	2017-01-19 16:10:32 -06:00
Thomas Applencourt	16f43222f2	Update qp_convert_output_to_ezfio.py	2016-11-17 10:47:43 -06:00
Thomas Applencourt	2dc3eea92b	Update qp_convert_output_to_ezfio.py	2016-11-17 10:32:36 -06:00
TApplencourt	90418ec728	Working pseudo	2016-11-08 15:29:35 -06:00
TApplencourt	be6cef694c	Add pseudo to qp_convert	2016-11-08 11:40:55 -06:00
Anthony Scemama	c2ccbad730	Repaired broken tests	2016-10-06 17:00:20 +02:00
Anthony Scemama	61daec6ee6	Removed all libint stuff	2016-06-03 11:12:41 +02:00
Anthony Scemama	330de7b32f	H with pseudo doesnt segfault	2016-05-10 18:38:54 +02:00
Anthony Scemama	078ee95e12	Bug in ei_handler	2016-05-04 16:14:59 +02:00
Anthony Scemama	0a226a83f1	Not working	2016-04-16 22:25:35 +02:00
Anthony Scemama	d6b970e8a7	Auto-generation of libint required files	2016-03-22 13:28:03 +01:00
Anthony Scemama	6b3ba6a99e	Fixed QMCPACK bugs (Issue #154)	2016-03-07 20:13:43 +01:00
Anthony Scemama	8720911ef7	Fixed QMCPACK bugs	2016-03-07 19:47:26 +01:00
Anthony Scemama	20a857c446	Distributed PT2	2016-02-19 00:20:28 +01:00
Anthony Scemama	ce86b932ca	Spelling in comments	2015-07-25 00:18:19 +02:00
Thomas Applencourt	63055bbbce	Beter doc	2015-07-06 14:18:11 +02:00
Thomas Applencourt	a94d3e0e95	AO provider	2015-07-02 16:52:34 +02:00
Thomas Applencourt	30dcb63621	Move aos_ezfio.confing into EZFIO.cfg	2015-07-02 15:55:57 +02:00
Thomas Applencourt	fb1114b84d	Fix bug for character*(68)	2015-06-24 17:23:49 +02:00
Thomas Applencourt	ac37c2dab8	Workaround for IRP bug	2015-06-24 09:02:22 +02:00
Thomas Applencourt	b3676c43d0	OK	2015-06-23 14:19:54 +02:00
Thomas Applencourt	45054db18e	Remove ezfio_config	2015-06-23 14:07:03 +02:00
Thomas Applencourt	a07312b077	Update doc	2015-06-19 18:58:36 +02:00
Thomas Applencourt	c6128f7a22	Fix ei_handler ocaml_global	2015-06-19 10:32:19 +02:00
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
Thomas Applencourt	e6e78a521c	installation zlib OK	2015-06-08 20:46:36 +02:00
Thomas Applencourt	e0f360084e	QPACKAGE_ROOT => QP_ROOT =D	2015-06-08 14:49:10 +02:00
Thomas Applencourt	f26f761b0b	New setup v2	2015-06-08 12:35:40 +02:00
Thomas Applencourt	bfde4f47c9	Fix cache import	2015-06-04 18:01:03 +02:00
Thomas Applencourt	62ef20c607	Cleaning but qp_ninja is now long...	2015-06-04 17:01:50 +02:00
Thomas Applencourt	e99034d3f9	Try to merge...	2015-06-03 14:03:11 +02:00