367 Commits

Author	SHA1	Message	Date
Kevin Gasperich	0914a60d63	working on MO 2e ints ... added functions to get MO 2e ints still need routines to get multiple ints reused some functions from AO 2e ints	2020-02-04 13:35:09 -06:00
Kevin Gasperich	7287312b73	started working on complex mo 2e ints	2020-02-03 16:58:01 -06:00
Kevin Gasperich	b39a7895f4	added kconserv array	2020-02-03 16:46:12 -06:00
Kevin Gasperich	9b91e53119	notes	2020-02-03 15:10:50 -06:00
Kevin Gasperich	f4de811310	take transpose of density matrix for complex	2020-02-03 14:08:06 -06:00
Kevin Gasperich	8b33c2b4b5	more printing for debugging	2020-02-03 13:58:08 -06:00
Kevin Gasperich	a6a4e8ecac	fixed incorrect lapack copy call	2020-02-03 13:55:14 -06:00
Kevin Gasperich	3f0f71be22	minor fix	2020-02-03 11:06:34 -06:00
Kevin Gasperich	dd7b3131b8	looking for bug in scf	2020-01-31 12:01:24 -06:00
Kevin Gasperich	5e83a2a853	fixed bug with Enuc in SCF energy	2020-01-31 12:00:23 -06:00
Kevin Gasperich	0b0a7520af	complex hf framework done, but still has bug somewhere	2020-01-30 18:16:51 -06:00
Kevin Gasperich	af74694cab	fixed typo	2020-01-30 18:16:25 -06:00
Kevin Gasperich	559c17cfaa	complex reverse compound index	2020-01-30 17:11:10 -06:00
Kevin Gasperich	d7bc608820	minor change to complex integral maps	2020-01-30 17:00:44 -06:00
Kevin Gasperich	5f37d50f23	first complex reverse compound index function	2020-01-30 16:53:49 -06:00
Kevin Gasperich	aac2c60971	cleanup integral import	2020-01-30 14:57:49 -06:00
Kevin Gasperich	948b16d4c5	cleaned up mapping function	2020-01-30 14:52:58 -06:00
Kevin Gasperich	240c58c84f	fixed problem with 2e int mapping	2020-01-30 11:25:19 -06:00
Kevin Gasperich	a632b6af56	integral testing	2020-01-30 11:16:04 -06:00
Kevin Gasperich	0722e12882	modified reorder_core_orb for periodic	2020-01-29 16:56:27 -06:00
Kevin Gasperich	cc840cdbc1	restructured mo_coef_complex provider; added mo_coef_real; maybe need to change ocaml?	2020-01-29 16:23:00 -06:00
Kevin Gasperich	b0d27f8503	complex diis	2020-01-29 15:41:23 -06:00
Kevin Gasperich	e64faf2845	added s_half_inv_complex and s_half_complex	2020-01-29 15:39:20 -06:00
Kevin Gasperich	4e5cae41d2	call complex roothaan-hall scf	2020-01-29 15:20:11 -06:00
Kevin Gasperich	15f441819e	notes	2020-01-29 14:55:04 -06:00
Kevin Gasperich	40abfb368a	minor fix in scf	2020-01-29 14:51:48 -06:00
Kevin Gasperich	c48654f550	notes	2020-01-29 14:17:46 -06:00
Kevin Gasperich	17ac52d2d5	restructured complex mo_one_e_ints	2020-01-29 14:15:48 -06:00
Kevin Gasperich	56cc1c6b40	notes	2020-01-29 13:15:44 -06:00
Kevin Gasperich	1f353e6ca0	notes	2020-01-29 11:55:32 -06:00
Kevin Gasperich	afdad3cdf9	added file to summarize changes for periodic	2020-01-29 11:50:54 -06:00
Kevin Gasperich	8bfcfe8f21	more work on complex SCF	2020-01-28 18:06:00 -06:00
Kevin Gasperich	a63ee551ef	working on complex scf	2020-01-28 17:32:52 -06:00
Kevin Gasperich	e805c52cab	reminder to revisit save_mos for complex	2020-01-28 17:26:22 -06:00
Kevin Gasperich	60ea669d06	complex mo guess	2020-01-28 17:25:34 -06:00
Kevin Gasperich	aa23ecc6a6	minor fix	2020-01-28 16:46:42 -06:00
Kevin Gasperich	1dc9c3ed0b	complex orthonormalize mos	2020-01-28 16:44:16 -06:00
Kevin Gasperich	92c2a3961e	mo ints ezfio	2020-01-28 16:41:22 -06:00
Kevin Gasperich	648e157db9	added complex mo_one_e_ints; maybe should be structured differently?	2020-01-28 16:37:30 -06:00
Kevin Gasperich	25d041379b	complex cleanup	2020-01-28 15:43:40 -06:00
Kevin Gasperich	73f24c3130	complex mo overlap	2020-01-28 15:40:00 -06:00
Kevin Gasperich	79b75a11f7	more work on complex mos; created separate file for complex mos	2020-01-28 15:39:25 -06:00
Kevin Gasperich	b950e40df4	added complex scf density matrix	2020-01-28 11:46:54 -06:00
Kevin Gasperich	2a386ffa41	working on complex HF	2020-01-27 17:20:50 -06:00
Kevin Gasperich	b60262b062	added complex ao_ortho_canonical	2020-01-27 16:30:28 -06:00
Kevin Gasperich	99d6826b89	added mo utils for periodic	2020-01-27 15:29:25 -06:00
Kevin Gasperich	394b6ce404	fixed problem with truncated mo_coef_imag save	2020-01-27 13:38:29 -06:00
Kevin Gasperich	5eb1c17614	added provider for complex mos; working on saving complex mos	2020-01-27 13:36:13 -06:00
Kevin Gasperich	a67497fba8	added NEED and readme for utils_periodic	2020-01-27 06:18:54 -06:00
Kevin Gasperich	7dfc072150	working on complex hf	2020-01-24 08:50:15 -06:00
Kevin Gasperich	c050f2859e	minor change in complex huckel	2020-01-24 07:58:06 -06:00
Kevin Gasperich	3b63d807fc	added complex huckel	2020-01-24 07:57:38 -06:00
Kevin Gasperich	bcc23bf47f	finished complex mapping, starting comples hartree fock	2020-01-24 07:42:37 -06:00
Kevin Gasperich	4e93390632	working on two e ints	2020-01-22 11:35:41 -06:00
Kevin Gasperich	949ff3ce3a	added periodic ao bielec map	2020-01-13 11:01:10 -06:00
Anthony Scemama	514b3172fc	Merge remote-tracking branch 'origin/dev' into features_periodic	2020-01-13 14:14:01 +01:00
Anthony Scemama	c50707568c	New weights in selection	2020-01-07 15:48:37 +01:00
Anthony Scemama	9fd07ced0e	Merge branch 'master' into dev	2020-01-07 11:44:20 +01:00
Anouar Benali	aded338cc5	Fix for save_for_qmcpack (#72)	2020-01-02 13:17:17 -06:00
Anthony Scemama	0da7d27422	Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev	2019-12-17 11:36:20 +01:00
Anthony Scemama	8a7d12efdf	Fixed	2019-12-17 11:36:10 +01:00
Anthony Scemama	172e245543	Fixed parallel selection with a huge nb of slaves	2019-12-17 11:27:35 +01:00
Anthony Scemama	0b2fe07290	New selection scheme with SA, variance and rPT2	2019-12-17 10:54:03 +01:00
Kevin Gasperich	f65b7c0ead	minor name change	2019-12-09 12:16:48 -06:00
Anthony Scemama	15ab29206c	Fixed type conversions	2019-12-03 00:15:01 +01:00
Anthony Scemama	eb3a8a679c	Working on periodic	2019-12-02 19:25:35 +01:00
Anthony Scemama	46d61b4117	Added imaginary EZFIO arrays for one-e	2019-12-02 18:18:30 +01:00
Anthony Scemama	6d064b9bf0	Added ao_one_e_ints_periodic	2019-12-02 16:20:11 +01:00
Anthony Scemama	2f3ce3d59a	Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev	2019-12-02 15:01:42 +01:00
Anthony Scemama	cc5543d5bf	Dynamic Davidson threshold	2019-11-26 10:22:07 +01:00
Anthony Scemama	fe56579ae4	Safe lapack calls with int32	2019-11-21 09:56:30 +01:00
Anthony Scemama	4fa043f9af	print	2019-11-20 16:47:41 +01:00
Anthony Scemama	b9c828b6a1	Merge branch 'bugfix' into dev	2019-11-19 19:02:53 +01:00
Anthony Scemama	9a149e4cfb	Fixed selection weight on slaves	2019-11-19 18:59:34 +01:00
Anthony Scemama	8185c9420e	Merge branch 'master' into dev	2019-11-19 18:07:59 +01:00
Anthony Scemama	55736addf2	Update tests	2019-11-19 18:07:51 +01:00
Anthony Scemama	bca317a415	Optimizations	2019-11-19 00:07:21 +01:00
Anthony Scemama	08d197ebbb	Optimizations	2019-11-18 20:06:05 +01:00
Anthony Scemama	0f8ea82d68	Don't recompute 1st Davidson iteration	2019-11-18 15:56:26 +01:00
Anthony Scemama	328672f6be	Comments	2019-10-30 15:28:46 +01:00
Anthony Scemama	4087f1ebbc	Update fci tests	2019-10-29 18:00:09 +01:00
Anthony Scemama	35f7b26ec5	Fixed bug in get_d0	2019-10-29 12:15:20 +01:00
Anthony Scemama	7237e885c3	Removed debbuging code	2019-10-29 01:26:34 +01:00
Anthony Scemama	b7fc1b94a6	Fixed bug in singles	2019-10-29 01:22:42 +01:00
Anthony Scemama	ced612bd06	Shortened file names	2019-10-28 18:24:48 +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	6fb14f05a7	added EZFIO.cfg	2019-10-28 16:08:37 +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	4257399ca9	Compatibility with EZFIO v1.6.0	2019-10-24 21:41:54 +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 LCT	40239f100c	Merge alors	2019-10-24 13:56:53 +02:00
Emmanuel Giner LCT	502e787323	added general svd for new mo	2019-10-24 13:44:40 +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	c518296711	Merge branch 'casscf_good' into features_casscf	2019-10-22 19:01:44 +02:00