93 Commits

Author	SHA1	Message	Date
Anthony Scemama	87109fb96b	Fixed EZFIO	2019-02-05 21:59:26 +01:00
Anthony Scemama	61d1a2b551	Fixed old FCI:	2017-12-08 17:07:28 +01:00
Anthony Scemama	ff8fcfa42b	qdpt test	2017-11-28 17:11:44 +01:00
Anthony Scemama	45cafb9000	Removed do_pt2_end for do_pt2	2017-06-26 19:12:44 +02:00
Anthony Scemama	bd14aac9bf	(T)	2017-06-02 01:15:29 +02:00
Anthony Scemama	f84b64bb7f	Adjusted send/receive buffers	2017-05-04 23:36:10 +02:00
Anthony Scemama	b82bbdab73	Added JM-MRPT2 program	2017-05-04 09:54:07 +02:00
Anthony Scemama	98f3692f4c	Merged scemama-master	2017-04-20 19:18:16 +02:00
Anthony Scemama	a129ab0c73	Fixes before merge	2017-04-20 17:35:50 +02:00
Anthony Scemama	a2750bb55c	Revert "merge with main branch"	2017-04-20 08:48:06 +02:00
Emmanuel Giner	11172c8439	Minor changes	2017-03-20 17:27:23 +01:00
Emmanuel Giner	f188250b24	merged files	2017-03-20 16:34:57 +01:00
Emmanuel Giner	3426fdc10a	minor changes	2017-03-17 16:20:37 +01:00
Emmanuel Giner	38ccfc0cf1	Trying do really fo sin free multiple excitations	2016-11-28 14:51:12 +01:00
Thomas Applencourt	1b5166cecc	Merge pull request #176 from scemama/master ... CAS_SD_ZMQ	2016-11-16 18:15:01 -06:00
Anthony Scemama	b49fd6280d	Moved threshold_perturbation_pt2	2016-11-10 14:24:54 +01:00
Anthony Scemama	a3e2292b8e	Merge with Dr. Giner	2016-11-02 21:46:12 +01:00
Emmanuel Giner	d13853691a	conflicts minimized for merge	2016-11-02 17:39:39 +01:00
Emmanuel Giner	05e641de97	warning	2016-11-02 16:11:13 +01:00
TApplencourt	25b360a409	Update documetation...	2016-11-01 17:07:55 -05:00
Anthony Scemama	cbdc8f68d7	Corrected diagonalize_CI	2016-09-30 15:12:17 +02:00
Anthony Scemama	e3114aa566	Added dummy selection	2016-09-28 21:14:35 +02:00
Anthony Scemama	c5501ef1f9	Include S^2 inside davidson	2016-09-27 15:55:38 +02:00
Anthony Scemama	72bff78dba	Normalize in input of Davidson	2016-09-26 20:34:16 +02:00
Anthony Scemama	8a87b924f9	Merge branch 'LCPQ-master' ... Conflicts: src/Integrals_Monoelec/pot_mo_ints.irp.f	2016-09-22 12:19:43 +02:00
Anthony Scemama	dd60cda0ee	--amend	2016-09-22 12:15:20 +02:00
Anthony Scemama	d171e34a38	Save Mono integrals to disk	2016-09-22 11:28:27 +02:00
Anthony Scemama	98059e87f5	Extracting davidson from slater rules	2016-09-20 17:29:02 +02:00
Anthony Scemama	342927be90	Rewrote s2	2016-09-17 00:13:04 +02:00
Emmanuel Giner	d5a76190ca	Good Dyall Hamiltonian	2016-09-07 14:49:52 +02:00
Emmanuel Giner	3f11982d10	minor bug fixed in new mrpt2	2016-08-26 20:06:43 +02:00
Emmanuel Giner	0075d01bd9	New perturbation theory is working	2016-08-26 18:00:49 +02:00
Anthony Scemama	732fa657f0	pseudo	2016-08-05 23:51:24 +02:00
Yann Garniron	8da0509c5e	Massively parallel selection	2016-08-01 16:05:40 +02:00
garniron	b3df66cd89	Merge pull request #16 from scemama/develop ... Develop	2016-07-29 10:50:02 +02:00
Anthony Scemama	42a5b96b0d	Added Energy to qp_run	2016-07-28 18:53:24 +02:00
Yann Garniron	e2e28fb301	merge with scemama/develop	2016-07-27 16:06:44 +02:00
Anthony Scemama	e681b7c37d	task server with pub socket	2016-07-26 18:29:52 +02:00
Yann Garniron	59ace2439e	in progress - define number of determinants to add	2016-07-19 10:15:26 +02:00
Anthony Scemama	8e02fe0497	Selection criterion fixed in var_pt2_ratio	2016-07-05 14:03:03 +02:00
Anthony Scemama	f00f11830e	Upgraded ZeroMQ	2016-06-06 10:56:28 +02:00
Anthony Scemama	c551af4de6	Merge branch 'master' of github.com:scemama/quantum_package	2016-06-06 09:32:44 +02:00
Anthony Scemama	16ac743aac	OpenMP lock bug	2016-06-06 09:31:51 +02:00
Anthony Scemama	caa3e3f6a6	Added nuclear repulsion	2016-05-30 01:37:08 +02:00
Anthony Scemama	3eaec55215	Forgot file	2016-05-30 00:42:39 +02:00
Anthony Scemama	3781ca757e	Introduces full_ci_dressed	2016-05-30 00:29:37 +02:00
Anthony Scemama	3f2f870281	ZMQ socket options	2016-05-26 12:12:43 +02:00
Anthony Scemama	08e557dac4	Repaired ZMQ	2016-05-10 23:21:38 +02:00
Anthony Scemama	d35d555eda	Davidson thresold	2016-05-02 10:31:57 +02:00
Anthony Scemama	37f091845c	Updated lambda MRCC	2016-03-29 14:13:02 +02:00