15 Commits

Author	SHA1	Message	Date
Kevin Gasperich	b749313762	started kpts nos	2020-04-03 14:49:11 -05:00
Kevin Gasperich	a0eb1d34db	scf kpts	2020-03-18 16:30:27 -05:00
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
Kevin Gasperich	4374145954	rename periodic -> complex	2020-02-11 18:23:34 -06:00
Kevin Gasperich	a632b6af56	integral testing	2020-01-30 11:16:04 -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	e805c52cab	reminder to revisit save_mos for complex	2020-01-28 17:26:22 -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
Emmanuel Giner LCT	4257399ca9	Compatibility with EZFIO v1.6.0	2019-10-24 21:41:54 +02:00
Emmanuel Giner LCT	502e787323	added general svd for new mo	2019-10-24 13:44:40 +02:00
Emmanuel Giner	99a3071489	the casscf adapts	2019-10-23 02:42:17 +02:00
eginer	b7992a11a9	working ...	2019-10-23 00:11:55 +02:00
eginer	713ef176a1	natural orbitals of the super_ci works	2019-10-22 20:00:19 +02:00
Anthony Scemama	24d9745056	Initial commit	2019-01-25 11:39:31 +01:00