67 Commits

Author	SHA1	Message	Date
Anthony Scemama	a2627e7925	Introduced TREXIO in QP	2023-05-12 16:04:45 +02:00
Anthony Scemama	b99254fbc5	Merge branch 'master' into dev-stable	2023-05-05 12:25:52 +02:00
Anthony Scemama	c96e7c754e	mo_num -> n_core_inact_act_orb in RDMs	2023-05-05 12:25:37 +02:00
Anthony Scemama	5b6ecfa564	Improve thread-safety	2023-04-17 17:03:16 +02:00
eginer	8515fcf93f	updated DOC for correct normalization of two-rdms	2023-02-27 17:48:42 +01:00
eginer	c95f1ee0ac	changed all two-rdm with the normalization convtion to N(N-1) and not N(N-1)/2	2023-02-27 17:42:44 +01:00
eginer	fd63ab1355	state_av_full_occ_2_rdm_aa_mo work	2023-02-27 17:33:43 +01:00
eginer	3ba5d3b540	factor two introduced in non active only non state average two-rdm, it works with example.irp.f	2023-02-27 15:45:09 +01:00
eginer	fe27080069	beginning to introduce a factor 2 in two-rdm	2023-02-27 15:27:39 +01:00
eginer	69f014bc9c	added nuclear repulsion in the diagonal TC matrix element bi_ortho	2023-02-14 23:45:15 +01:00
Anthony Scemama	5e7978304d	Documentation	2022-01-11 11:25:48 +01:00
Emmanuel Giner	8a7d6444ab	removed some stuffs to clean the CIPSI module	2021-10-18 08:56:25 +02:00
Anthony Scemama	b636fbfee9	Merge pull request #164 from QuantumPackage/cleaning_dft ... fixed 2 rdms	2021-06-11 16:31:05 +02:00
Emmanuel Giner	ca2b58b495	fixed two rdms	2021-06-03 14:57:45 +02:00
Anthony Scemama	3ceea5e8b2	Comment in 2rdm	2021-05-20 18:19:44 +02:00
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