739 Commits

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Author	SHA1	Message	Date
Kevin Gasperich	85f4ca3121	added ao_num, df_num to converter	2020-02-10 08:36:11 -06:00
Kevin Gasperich	f9ec0e9cff	started working on converter	2020-02-10 08:34:51 -06:00
Kevin Gasperich	df2295206f	cleaning up 2e ints; added placeholders for missing periodic functions	2020-02-06 13:59:02 -06:00
Kevin Gasperich	a64be70911	complex core quantities	2020-02-06 11:59:03 -06:00
Kevin Gasperich	b1e14142c6	working on complex MO 2e ints	2020-02-05 17:50:17 -06:00
Kevin Gasperich	f35c8f4f4c	working on mo 2e int framework	2020-02-05 14:21:28 -06:00
Anthony Scemama	47eef124ef	Fixed test file	2020-02-05 16:49:59 +01:00
Anthony Scemama	5d6805f926	Fixing tests	2020-02-05 14:27:28 +01:00
Anthony Scemama	8af3e708ad	Fixing tests	2020-02-05 13:11:04 +01:00
Anthony Scemama	a812993d8c	Fixed tests	2020-02-05 11:48:44 +01:00
Kevin Gasperich	91a86c3b2f	changed mapping	2020-02-04 15:56:58 -06:00
Kevin Gasperich	9ee697e567	separate file for complex ao 2e ints	2020-02-04 14:29:14 -06:00
Kevin Gasperich	b3445bfa3f	notes	2020-02-04 13:39:49 -06:00
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
Anthony Scemama	4572aa1661	Added qp_basis	2020-02-04 19:30:04 +01:00
Anthony Scemama	ad8adda841	Documentation in configure	2020-02-04 19:04:36 +01:00
Anthony Scemama	1191679173	Removed basis set files and added configure/install script	2020-02-04 18:33:41 +01:00
Anthony Scemama	0e29b1c264	Basis warning	2020-02-04 16:49:16 +01:00
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