369 Commits

Author	SHA1	Message	Date
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
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