52 Commits

Author	SHA1	Message	Date
Emmanuel Giner	96b9884017	added some orbitals freezing in scf utils	2021-05-10 01:31:34 +02:00
Anthony Scemama	7dd70991fe	fixed gfortran	2021-04-17 02:18:57 +02:00
Anthony Scemama	83ae7ff581	Fixed 2RDM broken in 533413277d	2021-04-01 21:47:17 +02:00
Anthony Scemama	533413277d	Simplified 2_RDM	2021-03-14 01:14:34 +01:00
Anthony Scemama	801af11f1a	Factor 2 in RDM	2021-02-22 13:14:31 +01:00
Anthony Scemama	2036cb8ed4	Add 2-RDM defined on all MOs	2021-02-22 12:12:30 +01:00
Anthony Scemama	0ffc173b0b	Fixed 2rdm compilation	2021-01-25 10:21:25 +01:00
Anthony Scemama	6553b53d1d	Restore Davidson task size	2021-01-24 11:30:49 +01:00
Emmanuel Giner	7874e4f037	removed useless arrays for two_rdm	2021-01-07 14:24:44 +01:00
Emmanuel Giner	970f846a4d	changed the read/write two_rdm	2021-01-07 14:20:11 +01:00
Emmanuel Giner	92ad3766eb	added two_body_dens_rout.irp.f	2020-04-27 11:31:24 +02:00
Emmanuel Giner LCT	ee85889a80	minor modifs	2020-04-21 15:08:10 +02:00
Emmanuel Giner	c4ded9dcfb	added basis correction and test	2020-04-06 15:06:16 +02:00
Emmanuel Giner LCT	6db77c320b	parallel sections for dft_utils_in_r	2020-04-05 13:58:17 +02:00
Emmanuel Giner	25102d79a3	fixed a bug in two_rdm, added the possibility to Write/Read the all_states active 2 rdm	2020-04-02 14:22:01 +02:00
Emmanuel Giner	2e90197987	renamed and documented properly all providers for two rdms	2020-03-22 18:09:04 +01:00
Emmanuel Giner	570a710de5	renamed two rdm	2020-03-22 17:21:49 +01:00
Emmanuel Giner	6b282c042c	all 2rdm clean and work with openmp	2020-03-22 17:15:39 +01:00
Emmanuel Giner	d96108f772	openmp for multi state 2rdm work	2020-03-20 22:20:12 +01:00
Emmanuel Giner	d7b2714521	alpha beta 2rdm work for openmp	2020-03-20 20:32:16 +01:00
Emmanuel Giner	27ab9ed2d7	alpha alpha 2rdm work for openmp	2020-03-20 20:22:48 +01:00
Emmanuel Giner	068c3fa027	beginning to put openmp in all_states 2rdm	2020-03-20 14:36:52 +01:00
Emmanuel Giner	d04774c435	still cleaning in two_body_rdm	2020-03-20 14:30:46 +01:00
Emmanuel Giner	244831673d	openmp version of state average dm work	2020-03-20 11:04:36 +01:00
Emmanuel Giner	cac0146fe9	orb range routines omp seem to work	2020-03-20 10:41:03 +01:00
Emmanuel Giner	c3f181c454	only active and full 2 rdms are ok	2020-03-19 15:57:49 +01:00
Emmanuel Giner	3e0ada9538	beginning the cleaning of two_body_rdm	2020-03-18 15:13:49 +01:00
Anthony Scemama	ced612bd06	Shortened file names	2019-10-28 18:24:48 +01:00
Emmanuel Giner LCT	b470cb6c1e	state average works	2019-10-25 17:31:09 +02:00
Emmanuel Giner LCT	65a5b87a43	put the correct weight in the 2RDM	2019-10-25 01:30:30 +02:00
Emmanuel Giner	53eb7f5531	compiles	2019-07-05 15:48:31 +02:00
Emmanuel Giner	b1c7c121b2	working on pert rdms	2019-07-05 15:39:27 +02:00
Emmanuel Giner	62f82b03c0	OPENMP TWO-RDM	2019-07-05 10:31:02 +02:00
Emmanuel Giner	e3779e3c63	bug fixed in openmp 2 rdms	2019-07-04 18:04:43 +02:00
Emmanuel Giner	887afe97b4	two rdm seems to work with buffer, ready for openmp	2019-07-04 17:34:56 +02:00
Emmanuel Giner	59aaf3806d	the alpha/beta single work	2019-07-04 16:43:08 +02:00
Emmanuel Giner	919662ee0b	beginning to rewrite two_rdm	2019-07-04 16:16:57 +02:00
Emmanuel Giner LCT	55286d7889	improvement in casscf with CISD, CISDTQ and so on	2019-07-04 00:40:02 +02:00
Emmanuel Giner LCT	c6e59030de	all states 2rdm work	2019-07-02 08:55:51 +02:00
Emmanuel Giner LCT	7df2c2a20c	trying to do stuffs in multi state rdms	2019-07-01 18:30:23 +02:00
Emmanuel Giner LCT	39da8cad5b	renamed two-rdm for explicit separation between all states and state average	2019-07-01 17:49:31 +02:00
Emmanuel Giner LCT	18ef6ab116	adding all states routines properly	2019-07-01 17:33:11 +02:00
Emmanuel Giner	3c9728be99	comments	2019-06-29 17:34:20 +02:00
Emmanuel Giner	57eabff675	added documentation for the two-rdm	2019-06-29 17:29:32 +02:00
Emmanuel Giner	78fe995f55	getting there with active orbitals	2019-06-28 20:45:07 +02:00
eginer	c90c49b56c	beginning to do it directly in physicist	2019-06-28 15:55:32 +02:00
eginer	e9724fa8c7	beginning to work on general routine for 2rdm	2019-06-28 15:17:04 +02:00
Anthony Scemama	4445ac6c60	Merge branch 'casscf' of github.com:QuantumPackage/qp2 into casscf	2019-06-28 01:16:12 +02:00
Anthony Scemama	d742bdd655	Cleaning	2019-06-28 00:06:51 +02:00
Anthony Scemama	ae3a4929b6	Using fast 2RDM s	2019-06-27 23:59:21 +02:00