338 Commits

Author	SHA1	Message	Date
Emmanuel Giner	4c3722f0e6	Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft	2020-04-23 11:13:16 +02:00
Emmanuel Giner	20a66a79b5	added function to compute mu(r) for a cas wave function in a given point in space	2020-04-23 11:13:05 +02:00
Emmanuel Giner LCT	ee85889a80	minor modifs	2020-04-21 15:08:10 +02:00
Emmanuel Giner	bef6175ee4	minor modifs	2020-04-15 17:00:15 +02:00
Emmanuel Giner	e061ab18d9	added some functions in on_top_from_ueg.irp.f	2020-04-14 17:45:01 +02:00
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
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	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
Emmanuel Giner	408af98512	renaming in functionals/sr_pbe.irp.f	2020-04-02 16:24:33 +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
Emmanuel Giner LCT	7ea6226a47	Merge branch 'dev' into cleaning_dft	2020-03-31 19:03:41 +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
Emmanuel Giner	0a6ad5f6de	removed stupid bug in src/dft_utils_one_e/utils.irp.f	2020-03-27 14:34:38 +01:00
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
Emmanuel Giner	bd51efc011	added all_but_del_orb in a clean way	2020-03-24 12:01:21 +01:00
Anthony Scemama	b4d6ffeffa	en - ne	2020-03-24 09:32:16 +01:00
Anthony Scemama	82e184c516	Rename e_n - n_e	2020-03-24 09:09:54 +01:00
Emmanuel Giner	50123076a0	cleaning and renamed a lot of stuffs in dft and density matrices	2020-03-23 01:19:30 +01:00
Emmanuel Giner	26474d9c46	cleaning in dft_utils_in_r	2020-03-22 21:59:21 +01:00
Emmanuel Giner	6d0bcd96ed	removed some useless cas_dft_one_e_dm	2020-03-22 20:46:13 +01:00
Emmanuel Giner	d9bb07a2f2	renamed two rdm in casscf	2020-03-22 18:18:18 +01:00
Emmanuel Giner	2e90197987	renamed and documented properly all providers for two rdms	2020-03-22 18:09:04 +01:00
Emmanuel Giner	7f88580052	renamed files of routines in 2rdm	2020-03-22 17:23:21 +01:00
Emmanuel Giner	570a710de5	renamed two rdm	2020-03-22 17:21:49 +01:00
Emmanuel Giner	6b282c042c	all 2rdm clean and work with openmp	2020-03-22 17:15:39 +01:00
Emmanuel Giner	d96108f772	openmp for multi state 2rdm work	2020-03-20 22:20:12 +01:00
Emmanuel Giner	d7b2714521	alpha beta 2rdm work for openmp	2020-03-20 20:32:16 +01:00
Emmanuel Giner	27ab9ed2d7	alpha alpha 2rdm work for openmp	2020-03-20 20:22:48 +01:00
Emmanuel Giner	068c3fa027	beginning to put openmp in all_states 2rdm	2020-03-20 14:36:52 +01:00
Emmanuel Giner	d04774c435	still cleaning in two_body_rdm	2020-03-20 14:30:46 +01:00
Emmanuel Giner	244831673d	openmp version of state average dm work	2020-03-20 11:04:36 +01:00
Emmanuel Giner	cac0146fe9	orb range routines omp seem to work	2020-03-20 10:41:03 +01:00
Emmanuel Giner	c3f181c454	only active and full 2 rdms are ok	2020-03-19 15:57:49 +01:00
Anthony Scemama	95bf96feb9	Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev	2020-03-18 16:43:44 +01:00
Anthony Scemama	646e49a818	Slowly merging periodic in dev	2020-03-18 16:35:41 +01:00
Anthony Scemama	44d73d232a	Merge branch 'dev' into to_merge	2020-03-18 16:29:48 +01:00