606 Commits

This Branch

This Branch

All Branches

Author	SHA1	Message	Date
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	e53361ed97	Merge branch 'master' into features_periodic	2020-01-13 13:58:09 +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
Anthony Scemama	694df1d649	Fixed sexplib version in configure	2020-01-07 11:02:11 +01:00
Anthony Scemama	b9e30a96ac	Merge branch 'master' into bugfix	2020-01-07 11:01:44 +01:00
Anthony Scemama	39be892bfe	Fixed sexplib version in configure	2020-01-07 09:25:00 +01:00
Anthony Scemama	66967702d7	Merge branch 'master' into bugfix	2020-01-07 09:24:27 +01:00
Anthony Scemama	197b1b8af7	Updated papers	2020-01-06 09:40:35 +01:00
Anthony Scemama	c2a6c99c4c	Merge branch 'master' into biblio	2020-01-06 09:32:54 +01:00
Anouar Benali	aded338cc5	Fix for save_for_qmcpack (#72)	2020-01-02 13:17:17 -06:00