404 Commits

Author	SHA1	Message	Date
Kevin Gasperich	83d8ba91a8	debug printing	2020-02-19 12:14:16 -06:00
Kevin Gasperich	a81152ad7f	fixed ao to mo 3idx transformation	2020-02-19 12:13:24 -06:00
Kevin Gasperich	727ab502c5	working on 3idx mo ints	2020-02-18 18:32:47 -06:00
Kevin Gasperich	1c09b7dcbc	converter cleanup	2020-02-18 15:34:55 -06:00
Kevin Gasperich	b3390f2fa3	cleanup	2020-02-18 14:20:49 -06:00
Kevin Gasperich	02c6539daa	fixed problem with iterating over unique 2-electron integrals ... should loop over union of two sets of integrals: set 1: i<=k j<=l ik<=jl set 2: i>k j<l ik<=jl looping over kpts in same way is incorrect here I've relaxed the constraints over kpt indices, while keeping those over orbital indices There is probably a more efficient way to do this where we have more kpt constraints and additional logic in orbital loops	2020-02-18 14:11:22 -06:00
Kevin Gasperich	3c0ef34836	ao 3idx testing	2020-02-18 10:50:00 -06:00
Kevin Gasperich	8794296f37	updated converters and fixed ao df ints	2020-02-17 16:16:46 -06:00
Kevin Gasperich	c847d63f2c	Merge branch 'features_periodic' of github.com:QuantumPackage/qp2 into features_periodic	2020-02-13 16:33:26 -06:00
Kevin Gasperich	07f09acd99	working on 3->4	2020-02-13 16:33:11 -06:00
Anthony Scemama	7e26342cfb	Merge pull request #79 from QuantumPackage/dev ... Dev	2020-02-12 17:33:59 -06:00
Kevin Gasperich	2cffbdcc9d	significant restructuring of complex int parts ... instead of real/imag parts read separately, use ezfio to read/write complex arrays with extra dimension of size 2 converter needs to be tested (might need to transpose some axes in arrays) converter has extra garbage that needs to be removed after testing	2020-02-12 16:34:32 -06:00
Anthony Scemama	56cd9239fd	Merge pull request #76 from QuantumPackage/features_emsl ... Features emsl	2020-02-12 14:39:15 -06:00
Anthony Scemama	d923ba2752	Merge branch 'master' into features_emsl	2020-02-12 14:01:42 -06:00
Anthony Scemama	82e68255b2	Removed qmcpack specific function	2020-02-12 13:08:05 -06:00
Kevin Gasperich	059efc649d	working on converter ... find cleaner way to provide kpt_pair_num	2020-02-12 08:28:41 -06:00
Kevin Gasperich	0b22e78da1	rename	2020-02-11 18:26:28 -06:00
Kevin Gasperich	d80fefe1ce	rename	2020-02-11 18:24:13 -06:00
Kevin Gasperich	4374145954	rename periodic -> complex	2020-02-11 18:23:34 -06:00
Kevin Gasperich	3ca3dc3061	working on complex 3-index integrals	2020-02-11 17:35:28 -06:00
Kevin Gasperich	8472e71df4	working on complex converter	2020-02-11 16:39:08 -06:00
Kevin Gasperich	a28244e1d1	gfortran requires length in format specifier	2020-02-10 17:30:45 -06:00
Kevin Gasperich	4ded39470b	parameters are not variables (openmp data-sharing)	2020-02-10 15:29:58 -06:00
Kevin Gasperich	c4154c10ea	pyscf converter hdf5 arr	2020-02-10 15:21:41 -06:00
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
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