656 Commits

Author	SHA1	Message	Date
Kevin Gasperich	e028e0dd11	resolved merge conflicts	2020-09-01 11:43:27 -05:00
Anthony Scemama	80b5784941	Merge pull request #129 from QuantumPackage/dev ... Dev	2020-08-25 10:00:32 +02:00
Anthony Scemama	7cb492ef3c	Norm -> Norm^2	2020-08-23 02:07:20 +02:00
Kevin Gasperich	233f9d8f28	remove shift by S_z2_Sz (now included in diag_S_mat_elem)	2020-08-21 12:42:08 -05:00
Kevin Gasperich	770b4f6628	compute s_z2_sz in diag_S_mat_elem	2020-08-21 12:30:14 -05:00
Kevin Gasperich	7e16ca0f78	missing type	2020-08-07 19:18:33 -05:00
Kevin Gasperich	9f1f8c1c93	added comments for s2	2020-08-07 19:12:44 -05:00
Kevin Gasperich	9f5a5a9246	Merge remote-tracking branch 'origin/dev' into features_kpts	2020-08-07 16:53:22 -05:00
Kevin Gasperich	5636fdc60d	cleaning	2020-08-07 16:47:36 -05:00
Anthony Scemama	b97a6004d3	Update cache for travis	2020-08-07 19:32:36 +02:00
Anthony Scemama	68c9340690	Merge pull request #114 from QuantumPackage/cleaning_dft ... Cleaning dft with minor bugs corrections for md_sr_pbe	2020-08-07 16:56:49 +02:00
Kevin Gasperich	ff9760b136	fixed wrong type	2020-07-29 14:12:38 -05:00
Kevin Gasperich	a982101a7f	fixed (unused?) complex lowdin coef	2020-07-29 14:10:05 -05:00
Kevin Gasperich	6512d3827f	e_scf printing now works for kpts	2020-07-29 14:04:16 -05:00
Kevin Gasperich	239c581073	pyscf converter for molecules	2020-07-29 11:38:55 -05:00
Kevin Gasperich	3806554438	d/f/g/h mo coef correct in pyscf converter for molecules	2020-07-27 15:21:30 -05:00
Kevin Gasperich	50bc4b94fc	fixed bug in hij from fock for singles	2020-07-14 18:00:14 -05:00
Anthony Scemama	25663a89cd	Fixed print_energy	2020-07-14 15:23:53 +02:00
Kevin Gasperich	4d9299ad7c	testing for real kpts; not clean	2020-07-13 18:24:37 -05:00
Kevin Gasperich	75dbda613a	cleaner k-point orbital indexing	2020-07-13 10:52:09 -05:00
Kevin Gasperich	660db8abfd	real davidson guess for complex	2020-07-10 14:08:30 -05:00
Kevin Gasperich	c8f7f7b037	complex print_hamiltonian	2020-07-10 14:07:53 -05:00
Kevin Gasperich	46fcc0116f	complex diagonalize_h	2020-07-10 14:07:30 -05:00
Kevin Gasperich	4349e13c93	minor change in handling of calls to diagonalize_ci	2020-07-10 14:06:39 -05:00
Kevin Gasperich	14c6eaeb74	fix kpt range and remove printing in cisd	2020-07-06 16:10:44 -05:00
Kevin Gasperich	2e2c403b16	starting cisd complex	2020-07-02 15:02:22 -05:00
Kevin Gasperich	9e0e696e69	cis kpts fix	2020-07-02 12:12:29 -05:00
Kevin Gasperich	f71086571b	CIS kpts	2020-07-02 10:48:20 -05:00
Kevin Gasperich	5d0a54d30b	separate CIS for kpts	2020-07-02 10:46:52 -05:00
Kevin Gasperich	d2dc64c422	complex cis and cisd	2020-07-01 13:20:35 -05:00
Kevin Gasperich	10bcd38c45	complex print_energy	2020-07-01 13:07:09 -05:00
Kevin Gasperich	6a4659bc10	placeholder to prevent warning about out values not assigned	2020-07-01 13:06:24 -05:00
Emmanuel Giner	2a4497d067	added all the angular integration grid	2020-06-27 13:31:29 +02:00
Kevin Gasperich	9242555008	conditional in selection for mo_num_per_kpt	2020-06-23 16:44:20 -05:00
Kevin Gasperich	008fc4be2b	fixed byte vs str handling in converter	2020-06-23 13:09:26 -05:00
Kevin Gasperich	1b298d083d	added lin_dep_cutoff in complex calls	2020-06-23 11:11:36 -05:00
Kevin Gasperich	83ecf1ee2e	modifications for kpts ... {ao,mo}_num_per_kpt were being set as floats in python now imported explicitly as ints no default (could maybe fix with // ?)	2020-06-22 10:51:33 -05:00
Kevin Gasperich	7ae3ab4379	cleaning after dev merge	2020-06-17 13:16:00 -05:00
Emmanuel Giner	28605c76b9	added all possible angular grid points as possible choices	2020-06-17 13:00:09 +02:00
Kevin Gasperich	464a6d70c4	resolved dev kpts merge	2020-06-16 10:38:27 -05:00
Anthony Scemama	ebf49ce789	Fixed bug in deterministic PT2 for buffer size	2020-06-13 00:05:11 +02:00
Anthony Scemama	b4bbd01574	Fixed determinstic PT2	2020-06-12 23:45:23 +02:00
Kevin Gasperich	d3286b7e49	remove green from base (untested)	2020-06-11 13:45:24 -05:00
Kevin Gasperich	335386fa78	fixed integral transformation; added complex fcidump; fixed kpts bitmasks	2020-06-11 13:32:24 -05:00
Emmanuel Giner	0850fa6f72	fixed bug in g0_UEG_mu_inf, src/dft_utils_func/on_top_from_ueg.irp.f	2020-06-08 15:17:53 +02:00
Emmanuel Giner	4244e0b27e	removed FPE in g0_UEG_mu_inf, src/dft_utils_func/on_top_from_ueg.irp.f	2020-06-08 14:52:23 +02:00
Emmanuel Giner	f35faaba9c	fixed the ao effective potential in DFT	2020-06-08 14:47:19 +02:00
Emmanuel Giner	3987b9794d	removed a lot of floating point exceptions in DFT	2020-06-08 12:52:08 +02:00
Emmanuel Giner	ff15a50895	removed a floating point exception in routines_exc_sr_lda.irp.f	2020-06-08 12:24:35 +02:00
Emmanuel Giner	408257dbfd	removed a floating point exception in routines_exc_sr_lda.irp.f	2020-06-08 12:00:25 +02:00