57 Commits

Author	SHA1	Message	Date
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	b0a3c73b89	fixed the factor 2 in lebedev	2017-04-13 18:32:14 +02:00
Emmanuel Giner	03c50ebd2f	merged with toto	2017-04-13 16:27:08 +02:00
Emmanuel Giner	dab0f90731	beginning to debug dft	2017-04-13 14:55:10 +02:00
Anthony Scemama	1d6593a288	pedantic changes	2017-04-12 19:29:21 +02:00
Anthony Scemama	93f750d38f	Fixed density matrix	2017-04-07 18:01:57 +02:00
Anthony Scemama	f5903b960c	Debug in davidson	2017-04-01 00:14:09 +02:00
Emmanuel Giner	6e91ca9104	minor modifs ... mend	2017-03-27 15:28:20 +02:00
Emmanuel Giner	7fb1132b86	strange things in MRPT	2017-03-24 22:49:59 +01:00
Emmanuel Giner	3c9c51ad12	merged	2017-03-24 22:32:52 +01:00
Emmanuel Giner	89ae9650aa	minor changes	2017-03-24 22:31:06 +01:00
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	3b8239976a	minor modifs in FOBOCI	2017-03-20 16:21:00 +01:00
Emmanuel Giner	3426fdc10a	minor changes	2017-03-17 16:20:37 +01:00
Emmanuel Giner	a72b890b92	debugging FOBOCI	2017-03-16 21:21:27 +01:00
Emmanuel Giner	4e0c71df10	density based mrpt2	2017-02-06 21:28:01 +01:00
Emmanuel Giner	de209b3fa8	pouet	2017-02-03 11:51:22 +01:00
Anthony Scemama	2fe656d418	Cochonneries	2017-01-16 16:31:49 +01:00
Yann Garniron	9e11ebdc72	Merge branch 'master' of https://github.com/scemama/quantum_package into scemama-master ... Conflicts: plugins/Full_CI_ZMQ/selection_double.irp.f src/Davidson/diagonalization_hs2.irp.f	2017-01-12 16:19:39 +01:00
Emmanuel Giner	eda249e631	final version of MRPT, at least I hope	2016-12-05 15:10:53 +01:00
Anthony Scemama	d00c312361	Moved MRPT_Utils	2016-11-30 17:02:28 +01:00
Emmanuel Giner	a946fc615b	Beginning to merge MRCC and MRPT	2016-11-29 16:48:24 +01:00
Emmanuel Giner	38ccfc0cf1	Trying do really fo sin free multiple excitations	2016-11-28 14:51:12 +01:00
Emmanuel Giner	8c6bb03a23	Fixed the perturbation with psi_ref instead of psi_det	2016-11-25 23:07:45 +01:00
Anthony Scemama	b97ca19a8c	Made MRPT_Utils a core module	2016-11-11 23:12:48 +01:00
Anthony Scemama	ea36e3aa28	Cleaned MRPT	2016-11-04 22:31:55 +01:00
Anthony Scemama	e8e35c8215	Corrected S2 bug in Davidson of MRCC	2016-11-04 18:03:32 +01:00
Anthony Scemama	225c1f607e	Manu changes	2016-11-04 17:34:05 +01:00
Anthony Scemama	a592143744	Working on mrpt	2016-11-03 12:05:19 +01:00
Anthony Scemama	e17e530ce1	Now compiles with gfortran	2016-11-02 23:55:19 +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	124d918021	forgotten files	2016-11-02 16:01:01 +01:00
Emmanuel Giner	82a29d5603	no vvv integrals is ok	2016-10-11 19:03:23 +02:00
Emmanuel Giner	50d1f364e0	Phase problem fixed	2016-09-20 12:04:48 +02:00
Emmanuel Giner	376e4940db	second order works for 2p	2016-09-19 18:06:34 +02:00
Emmanuel Giner	c6b7acbc4e	definitive version for the second order of 1h2p and 2h1p	2016-09-19 13:38:37 +02:00
Emmanuel Giner	a73461035f	second order ok for 2h1p	2016-09-18 20:53:28 +02:00
Emmanuel Giner	fbb1409b35	second order for 1h2p with mono excitations	2016-09-18 19:46:13 +02:00
Emmanuel Giner	c2e04c647c	Interaction with Dyall Hamiltonian for the third order	2016-09-15 21:21:41 +02:00
Emmanuel Giner	8a94e0e972	working on second order corrections with multi parentage	2016-09-15 18:34:07 +02:00
Emmanuel Giner	0ebfef5233	new way works for the 1h2p	2016-09-11 13:13:46 +02:00
Emmanuel Giner	8ad7a5c82f	merging with new way	2016-09-10 17:00:34 +02:00
Emmanuel Giner	156cbbdb27	New way pt2 is ok for 2h1p	2016-09-10 16:51:09 +02:00
Emmanuel Giner	9a152ca037	Beginning new way for computing pt2	2016-09-10 12:32:33 +02:00
Emmanuel Giner	9121d1a604	corrected bugs in fock for MRPT	2016-09-08 15:48:52 +02:00
Emmanuel Giner	a6dced35ac	strange things in MRPT	2016-09-08 12:28:02 +02:00