441 Commits

Author	SHA1	Message	Date
Kevin Gasperich	9ea4377f07	working on complex davidson	2020-02-25 17:52:34 -06:00
Kevin Gasperich	102d930452	complex qr	2020-02-25 16:19:07 -06:00
Kevin Gasperich	f869d347b8	working on complex davidson	2020-02-25 13:09:15 -06:00
Kevin Gasperich	5418ed0f1c	notes	2020-02-25 10:27:08 -06:00
Kevin Gasperich	7e3e2b9db9	minor	2020-02-25 10:26:53 -06:00
Kevin Gasperich	f7a7ba2a3e	started complex h_apply	2020-02-25 09:11:16 -06:00
Kevin Gasperich	01d6d5acbc	complex nos	2020-02-24 18:12:30 -06:00
Kevin Gasperich	338e793ed6	complex zmq determinants	2020-02-24 16:36:56 -06:00
Kevin Gasperich	3982ee4479	s2 complex	2020-02-24 15:57:20 -06:00
Kevin Gasperich	dffd10375b	wee complex slater rules	2020-02-24 15:11:13 -06:00
Kevin Gasperich	ed5a9fa404	finished complex slater rules	2020-02-24 15:02:05 -06:00
Kevin Gasperich	a2b662d795	i_h_j_single_spin_complex	2020-02-24 14:54:48 -06:00
Kevin Gasperich	7d55f314a4	i_h_psi_minilist_complex	2020-02-24 14:53:22 -06:00
Kevin Gasperich	6584bd46db	i_h_psi_complex	2020-02-24 14:50:06 -06:00
Kevin Gasperich	c2e1301f27	fixed orbital ordering for complex	2020-02-24 14:43:01 -06:00
Kevin Gasperich	953cf04616	separated psi_coef_min/max from abs_psi_coef_min/max	2020-02-24 13:38:49 -06:00
Kevin Gasperich	315ad54dc7	separated providers for sorted wfn ... separate psi_coef_sorted and psi_coef_sorted_bit from linked providers reuse same det_sorted and order for complex	2020-02-24 13:28:29 -06:00
Kevin Gasperich	7db223f6f3	minor changes	2020-02-24 11:34:52 -06:00
Kevin Gasperich	0ba82990ff	fixed wrong index type	2020-02-24 11:34:31 -06:00
Kevin Gasperich	a59f1e9576	fixed complex sort template	2020-02-24 11:34:07 -06:00
Kevin Gasperich	29670d4729	fixed typo	2020-02-24 11:19:45 -06:00
Kevin Gasperich	1fc25159a0	complex slater rules	2020-02-24 08:12:31 -06:00
Kevin Gasperich	0e31cfee7f	complex slater_rules_wee_mono	2020-02-23 16:40:26 -06:00
Kevin Gasperich	5ee3fc6e43	complex determinants	2020-02-23 16:23:50 -06:00
Kevin Gasperich	156be3b1bb	minor changes	2020-02-23 16:05:23 -06:00
Kevin Gasperich	6d12abf088	working on complex determinants	2020-02-21 15:54:48 -06:00
Kevin Gasperich	702ba79af8	cleanup complex mo one e ints	2020-02-20 15:38:02 -06:00
Kevin Gasperich	bcf824cc18	providers for diag one elec mo ints	2020-02-20 15:22:03 -06:00
Kevin Gasperich	1c838a30d6	working on complex determinants	2020-02-20 14:56:47 -06:00
Anthony Scemama	6676c9fa7b	Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev	2020-02-20 20:53:20 +01:00
Anthony Scemama	5c404a21d9	Merge branch 'master' into dev	2020-02-20 20:51:32 +01:00
Kevin Gasperich	38a92488f6	Update occ_pattern.irp.f	2020-02-20 12:49:34 -06:00
Kevin Gasperich	5c66e4b99f	complex determinants	2020-02-19 17:59:27 -06:00
Kevin Gasperich	c0ee3714e6	complex determinants	2020-02-19 14:55:00 -06:00
Kevin Gasperich	31e04c2ab6	complex determinants	2020-02-19 14:30:39 -06:00
Kevin Gasperich	ce87a62086	starting complex determinants	2020-02-19 12:47:22 -06:00
Kevin Gasperich	9843df68c4	notes	2020-02-19 12:37:37 -06:00
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