1008 Commits

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Author	SHA1	Message	Date
Kevin Gasperich	b41e556b9d	added provider for total ref bitmask energy (with nuc. repulsion)	2020-04-07 14:28:32 -05:00
Kevin Gasperich	f32dc836a8	fixed array assignment for complex nos	2020-04-07 13:26:15 -05:00
Anthony Scemama	f011ca845e	fixed mo_coef_complex_kpts	2020-04-07 09:25:16 -05:00
Emmanuel Giner	316bc009c1	renaming done for dft	2020-04-07 12:25:00 +02:00
Emmanuel Giner	1aab926b66	beginning to reorganise stuffs	2020-04-07 12:19:17 +02:00
Emmanuel Giner	87b4eab907	added cas_based_on_top	2020-04-07 11:42:29 +02:00
Emmanuel Giner	2fc294cd56	properly added basis_correction	2020-04-07 11:03:19 +02:00
Emmanuel Giner	51cf96a506	added mu_of_r	2020-04-07 11:01:24 +02:00
Anthony Scemama	13995ab02b	Clean ZMQ termination	2020-04-06 09:28:38 -05:00
Emmanuel Giner	c4ded9dcfb	added basis correction and test	2020-04-06 15:06:16 +02:00
Emmanuel Giner	659d095a56	Merge pull request #100 from QuantumPackage/dev ... Dev	2020-04-06 00:52:26 +02:00
Anthony Scemama	7239f5a5b8	Clean ZMQ termination	2020-04-06 00:37:52 +02:00
Anthony Scemama	a0e55498da	Fixed never stopping FCI	2020-04-06 00:03:59 +02:00
Emmanuel Giner LCT	6db77c320b	parallel sections for dft_utils_in_r	2020-04-05 13:58:17 +02:00
Kevin Gasperich	b749313762	started kpts nos	2020-04-03 14:49:11 -05:00
Kevin Gasperich	cea311077c	more information printed in case of error	2020-04-03 10:24:06 -05:00
Kevin Gasperich	b2a928f022	fixed complex dist davidson (zmq)	2020-04-03 10:23:35 -05:00
Kevin Gasperich	1e2a8455d3	converter fixes	2020-04-02 10:04:54 -05:00
Emmanuel Giner	408af98512	renaming in functionals/sr_pbe.irp.f	2020-04-02 16:24:33 +02:00
Anthony Scemama	9c9b219aba	Merge pull request #98 from QuantumPackage/cleaning_dft ... Cleaning dft	2020-04-02 16:17:27 +02:00
Emmanuel Giner	25102d79a3	fixed a bug in two_rdm, added the possibility to Write/Read the all_states active 2 rdm	2020-04-02 14:22:01 +02:00
Kevin Gasperich	338f9ca2f8	updated nexus converter	2020-04-01 19:45:39 -05:00
Kevin Gasperich	5fee067556	escape newline in nexus script	2020-03-31 14:38:23 -05:00
Kevin Gasperich	ee40465648	kpt loop range in nexus script	2020-03-31 14:32:26 -05:00
Kevin Gasperich	1efe61efd0	nexus script to generate pyscf input with twists	2020-03-31 14:24:32 -05:00
Kevin Gasperich	1277f78d72	updated converter	2020-03-31 14:20:20 -05:00
Emmanuel Giner LCT	7ea6226a47	Merge branch 'dev' into cleaning_dft	2020-03-31 19:03:41 +02:00
Emmanuel Giner LCT	4fa1cdd4d2	Better regexp fon non-ascii files	2020-03-31 19:02:03 +02:00
Emmanuel Giner LCT	a659174451	cleaned some dirty non ascii character	2020-03-31 18:40:20 +02:00
Emmanuel Giner	b85f60627f	cleaning in functionals	2020-03-31 14:25:01 +02:00
Emmanuel Giner	506f1cb094	modified pbe.irp.f	2020-03-31 14:13:49 +02:00
Emmanuel Giner	7bd7b6294c	removed small bug	2020-03-30 19:30:29 +02:00
Emmanuel Giner	063720a6b7	Merge remote-tracking branch 'origin/dev' into cleaning_dft	2020-03-30 18:34:03 +02:00
Emmanuel Giner	f4fa819249	cleaning in dft	2020-03-30 17:40:24 +02:00
Emmanuel Giner	9d2d00f040	more cleaning in functionals	2020-03-30 16:00:50 +02:00
Emmanuel Giner	192854f771	minor cleaning in dft_utils_in_r	2020-03-27 18:06:31 +01:00
Kevin Gasperich	4a31254d6b	fixed AO/MO mistake in bitmask	2020-03-27 11:29:24 -05:00
Emmanuel Giner	0a6ad5f6de	removed stupid bug in src/dft_utils_one_e/utils.irp.f	2020-03-27 14:34:38 +01:00
Kevin Gasperich	f17b36c3e4	Merge branch 'features_kpts' of github:QuantumPackage/qp2 into features_kpts	2020-03-26 16:48:56 -05:00
Kevin Gasperich	2845b1c8ea	fixed mpi double include	2020-03-26 16:46:52 -05:00
Kevin Gasperich	9ddd8f5e7d	explicit types	2020-03-26 15:36:15 -05:00
Kevin Gasperich	437846e4d2	printing	2020-03-26 11:46:32 -05:00
Kevin Gasperich	9fa523fe66	fixed kpts cipsi	2020-03-26 11:30:15 -05:00
Emmanuel Giner	f51aa26d2b	Bug seems fixed in casscf ... ?	2020-03-25 16:13:26 +01:00
Emmanuel Giner	8f7e7ff264	bug in CASSCF	2020-03-25 16:01:20 +01:00
Kevin Gasperich	e638a640f0	problem with 1rdm kpts	2020-03-24 16:43:04 -05:00
Kevin Gasperich	92f321e594	ci kpts	2020-03-24 09:54:48 -05:00
Emmanuel Giner	9ee67b928b	Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft	2020-03-24 12:02:07 +01:00
Emmanuel Giner	bd51efc011	added all_but_del_orb in a clean way	2020-03-24 12:01:21 +01:00
Emmanuel Giner	4a527dc6a9	added all_but_del_orb	2020-03-24 11:56:37 +01:00