622 Commits

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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