365 Commits

Author	SHA1	Message	Date
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
eginer	4c69e8fd00	modified core_inact dimension	2019-10-22 19:01:31 +02:00
eginer	fb73acf38d	super_ci dm not working	2019-10-22 18:56:26 +02:00