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Author	SHA1	Message	Date
Anthony Scemama	209cea8152	Merge pull request #130 from QuantumPackage/dev ... Keep travis cache on failure	2020-08-25 17:11:56 +02:00
Anthony Scemama	15535e6fa4	Keep travis cache on failure	2020-08-25 11:17:30 +02:00
Anthony Scemama	80b5784941	Merge pull request #129 from QuantumPackage/dev ... Dev	2020-08-25 10:00:32 +02:00
Anthony Scemama	6c6070e818	Travis with stages (#128) ... * Travis in stages * Changed ubuntu to bionic * updated travis scripts	2020-08-24 14:01:56 +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	c8060d6ff9	Merge pull request #125 from kgasperich/dev-real-kpts ... Dev real kpts	2020-08-07 19:20:06 -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	c290454b10	Merge pull request #9 from QuantumPackage/features_kpts ... Features kpts	2020-08-07 19:08:22 -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	253ec57ae0	Revert tests in travis	2020-08-07 19:33:02 +02:00
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
Anthony Scemama	5683fff109	Update EZFIO	2020-08-03 22:08:29 +02:00
Kevin Gasperich	5c821e525d	ezfio fix	2020-08-03 13:02:51 -05:00
Kevin Gasperich	16de379562	fixed directory name in EZFIO tarball	2020-08-03 12:15:53 -05:00
Kevin Gasperich	8ba67e0169	updated ezfio	2020-07-31 18:19:58 -05:00
Kevin Gasperich	288c91d51d	Merge pull request #122 from kgasperich/dev-real-kpts	2020-07-29 17:37:34 -05:00
Kevin Gasperich	5dd0a1c9bd	fix for bytes/string conversion	2020-07-29 17:36:28 -05:00
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	bd076b62a4	updated pyscf converter	2020-07-29 14:07:03 -05:00
Kevin Gasperich	6512d3827f	e_scf printing now works for kpts	2020-07-29 14:04:16 -05:00
Kevin Gasperich	263041384e	Merge pull request #121 from kgasperich/dev-real-kpts	2020-07-29 12:27:23 -05:00
Kevin Gasperich	afdc1a9205	added cleaner pyscf h5 converter	2020-07-29 12:14:14 -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	418c30c2ec	Merge pull request #120 from kgasperich/dev-real-kpts ... Merge dev real kpts	2020-07-14 19:23:01 -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	45b65508d1	Merge pull request #118 from kgasperich/dev-kpts ... merge dev	2020-07-07 15:26:21 -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	cffb5cd7f6	set default nuclei/is_complex in converter	2020-06-24 16:00:37 -05:00