47 Commits

Author	SHA1	Message	Date
Emmanuel Giner	dab0f90731	beginning to debug dft	2017-04-13 14:55:10 +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
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
Emmanuel Giner	d5a76190ca	Good Dyall Hamiltonian	2016-09-07 14:49:52 +02:00
Emmanuel Giner	dbf894a99a	mrpt new with multi state version	2016-09-01 17:43:33 +02:00
Emmanuel Giner	6ebeae0a10	MRPT2 new with separated classes	2016-08-30 18:10:44 +02:00
Emmanuel Giner	8aebbd02cc	New PT2 with dressed matrix is working on H2	2016-08-30 14:10:52 +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
Emmanuel Giner	78254c68c9	Formally finished to code the MRPT_Utils	2016-08-24 16:43:01 +02:00