59 Commits

Author	SHA1	Message	Date
Emmanuel Giner	f51aa26d2b	Bug seems fixed in casscf ... ?	2020-03-25 16:13:26 +01:00
Emmanuel Giner	d9bb07a2f2	renamed two rdm in casscf	2020-03-22 18:18:18 +01:00
Emmanuel Giner LCT	294cd677f1	added EZFIO.cfg and test file for casscf	2019-10-28 16:11:23 +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 LCT	9ba571a910	removed generators bitmaks, and casscf with not continuous orbital windows is working	2019-10-24 19:02:42 +02:00
Emmanuel Giner	7793832613	tunning the neworbs	2019-10-23 02:50:11 +02:00
Emmanuel Giner	99a3071489	the casscf adapts	2019-10-23 02:42:17 +02:00
eginer	b7992a11a9	working ...	2019-10-23 00:11:55 +02:00
eginer	0b6bc9abc1	not much of improvements ...	2019-10-22 20:22:54 +02:00
eginer	713ef176a1	natural orbitals of the super_ci works	2019-10-22 20:00:19 +02:00
eginer	ecc9faa0b9	super_ci density matrix seems to work	2019-10-22 19:39:49 +02:00
eginer	fb73acf38d	super_ci dm not working	2019-10-22 18:56:26 +02:00
eginer	d1145b48db	added swap_orb.irp.f	2019-10-22 14:18:25 +02:00
eginer	9c1932eb04	fixed casscf	2019-10-21 19:35:08 +02:00
Emmanuel Giner LCT	c8cd161162	trying to fix the casscf	2019-09-18 13:55:16 +02:00
Emmanuel Giner LCT	bee191ee28	working on casscf	2019-08-30 16:30:50 +02:00
Emmanuel Giner LCT	dfd5f25af7	put the openmp 2rdm	2019-07-16 19:51:53 +02:00
Emmanuel Giner LCT	33b38b5d78	fixed generators problem for cisd in casscf	2019-07-15 15:47:48 +02:00
Emmanuel Giner	e7834fa7c5	beginning to make work	2019-07-08 13:13:48 +02:00
Anthony Scemama	3f69f95275	Optimized Hessian	2019-07-06 02:17:07 +02:00
Anthony Scemama	970fd8837a	OpenMP in Hessian	2019-07-06 01:04:50 +02:00
Anthony Scemama	a744bc30d4	Fast 4-idx transformation	2019-07-05 23:54:08 +02:00
Anthony Scemama	0336738109	Working on fast integrals	2019-07-05 18:50:22 +02:00
Emmanuel Giner	919662ee0b	beginning to rewrite two_rdm	2019-07-04 16:16:57 +02:00
Emmanuel Giner	a599079240	Merge branch 'casscf' into dev-lct	2019-07-04 14:28:34 +02:00
Emmanuel Giner LCT	55286d7889	improvement in casscf with CISD, CISDTQ and so on	2019-07-04 00:40:02 +02:00
Anthony Scemama	932befb2bb	Properly ordered natural MOs	2019-07-04 00:22:44 +02:00
Anthony Scemama	62ef1526a2	OpenMP in bielec construction	2019-07-03 21:48:01 +02:00
Anthony Scemama	721f5a662b	OpenMP in 4idx	2019-07-03 21:38:40 +02:00
Anthony Scemama	1018c686a9	dgemm	2019-07-03 20:34:09 +02:00
Anthony Scemama	21dc0f5380	dgemm	2019-07-03 08:58:30 +02:00
Anthony Scemama	0c2bf90cc5	DGEMM in 4-idx natorb	2019-07-03 01:08:48 +02:00
Anthony Scemama	05df77ddb8	Fixed previous commit	2019-07-02 23:30:36 +02:00
Anthony Scemama	1db247b27e	n_core -> n_core_inactive	2019-07-02 22:52:47 +02:00
Anthony Scemama	e69b2d6b25	Cleaning in bitmasks	2019-07-02 13:13:40 +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
Anthony Scemama	e42a4d8fc5	Minor changes	2019-07-01 17:20:09 +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	de7e1f7095	added test for energy	2019-06-28 16:51:16 +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
Anthony Scemama	82bbf95fea	Fixed small bugs	2019-06-27 23:46:30 +02:00
Anthony Scemama	92e44f53ba	Fixed small bugs	2019-06-27 23:06:35 +02:00
Anthony Scemama	3e38912dcb	indentation	2019-06-27 22:52:32 +02:00
Emmanuel Giner	9bb66d5b3a	added the RDMS	2019-06-27 18:23:28 +02:00