622 Commits

Author	SHA1	Message	Date
Anthony Scemama	c614cb3922	Fixed conversion	2020-05-15 15:12:39 +02:00
Anthony Scemama	ceeef553b1	Increased size of strings	2020-05-15 14:53:55 +02:00
Anthony Scemama	f07c2fad45	Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev	2020-05-15 14:06:38 +02:00
Anthony Scemama	51fda32648	Merge pull request #107 from QuantumPackage/cleaning_dft ... Cleaning dft	2020-05-15 11:15:40 +02:00
Kevin Gasperich	5f8ed5cadb	fixed incorrect index	2020-05-14 14:22:34 -05:00
Kevin Gasperich	eb5cb4a322	Update EZFIO.cfg	2020-05-14 13:15:33 -05:00
Kevin Gasperich	4618e48d3a	add random imaginary part for complex davidson guess	2020-05-13 10:57:09 -05:00
Kevin Gasperich	655af00b9c	fixed problem in davidson ... previously got errors when compiling with -O2 and avx seems to be fixed after removing check for dressing state	2020-05-13 10:52:57 -05:00
Anthony Scemama	eb91084ee9	Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev	2020-05-13 11:48:20 +02:00
Michel Caffarel	329bcf805b	Fixed schwartz screening when integrals are read	2020-05-12 22:48:37 +02:00
Michel Caffarel	a62456b238	Avoid to provide ao basis when reading integrals	2020-05-12 21:57:05 +02:00
Anthony Scemama	91bcfed673	Fixed compile error in previous commit	2020-05-12 19:10:12 +02:00
Anthony Scemama	08089a4dad	Introduced screening.irp.f	2020-05-12 18:48:51 +02:00
Kevin Gasperich	11ad53d1b0	put complex mo coef back into converter	2020-05-11 15:59:27 -05:00
Emmanuel Giner	e864eb1cf3	added the possibility to use no_vvvv integrals from EZFIO	2020-05-11 16:04:16 +02:00
Anthony Scemama	602e9e6fe7	Working on normf	2020-05-11 11:17:03 +02:00
Kevin Gasperich	d58bf16961	twist units in nexus script	2020-05-08 16:49:04 -05:00
Kevin Gasperich	6c64747bcb	fixed attributes	2020-05-07 17:30:53 -05:00
Kevin Gasperich	95294eaf14	minor fixes in davidson	2020-05-07 17:29:16 -05:00
Kevin Gasperich	c120ccf523	more error checking	2020-05-07 17:27:32 -05:00
Kevin Gasperich	e2802ea5b9	separate allocation calls for debugging	2020-05-07 17:25:08 -05:00
Anthony Scemama	7aa00c1fc3	Changed ncsu in ccecp	2020-05-07 00:40:26 +02:00
Emmanuel Giner	61df4e01df	added shank	2020-04-30 19:35:21 +02:00
Emmanuel Giner	b0823fe003	added shank	2020-04-30 19:14:50 +02:00
Emmanuel Giner	9737de21b7	removed spurious dependency	2020-04-29 15:11:48 +02:00
Emmanuel Giner	2047abcdb0	modifs	2020-04-29 14:48:28 +02:00
Anthony Scemama	ef9e61bd24	Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev	2020-04-28 15:49:18 +02:00
Kevin Gasperich	4e199be01a	minor converter cleanup	2020-04-27 14:44:38 -05:00
Kevin Gasperich	3baf71974d	separate d1 kpts	2020-04-27 14:32:40 -05:00
Emmanuel Giner	92ad3766eb	added two_body_dens_rout.irp.f	2020-04-27 11:31:24 +02:00
Kevin Gasperich	735e4d591b	testing get_d1	2020-04-24 12:18:40 -05:00
Anthony Scemama	59b05ff39d	Merge remote-tracking branch 'origin/cleaning_dft' into dev	2020-04-24 17:48:24 +02:00
Kevin Gasperich	882dd0f2b1	selection d1 simplification	2020-04-24 09:52:28 -05:00
Kevin Gasperich	8479bed7a5	working on molecule converter	2020-04-24 09:48:19 -05:00
Emmanuel Giner	47c1bec1d8	removed comments for pseudo	2020-04-24 16:32:29 +02:00
Emmanuel Giner	32030bc9c6	added doc for prim_in_r	2020-04-24 16:14:59 +02:00
Emmanuel Giner	792c685df3	added prim_in_r	2020-04-24 16:12:25 +02:00
Emmanuel Giner	4df9ebf4e0	moved pseudo from h_core to v_e_n in order to make it clean for DFT	2020-04-24 16:11:11 +02:00
Anthony Scemama	f182626685	Fixed Forcing kill message	2020-04-23 23:18:12 +02:00
Emmanuel Giner	88031a9968	minor modifs for small ot	2020-04-23 12:42:06 +02:00
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
Anthony Scemama	ddb8f64829	Merge lpqlx139:qp2 into dev ... Conflicts: src/zmq/utils.irp.f	2020-04-22 01:58:17 +02:00
Anthony Scemama	cbaeecb11f	Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev	2020-04-22 01:57:11 +02:00
Anthony Scemama	f382a275a7	Improved selection dynamic weights	2020-04-22 01:56:00 +02:00
Anthony Scemama	27369e5df8	Commented ZMH_HWM	2020-04-21 23:30:37 +02:00
Emmanuel Giner LCT	ee85889a80	minor modifs	2020-04-21 15:08:10 +02:00
Anthony Scemama	b1673f66a8	istep in davidson_parallel	2020-04-21 01:03:57 +02:00
Kevin Gasperich	12e9c88d71	fixed array size	2020-04-16 09:06:29 -05:00
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
Kevin Gasperich	29752ccb60	ban excitations that don't conserve momentum	2020-04-13 14:23:12 -05:00
Kevin Gasperich	a00266d1b9	get_ints_kpts	2020-04-10 14:16:57 -05:00
Kevin Gasperich	0d50e067bd	fixed incorrect function call	2020-04-10 13:32:37 -05:00
Kevin Gasperich	16d3f8b6d0	debugging	2020-04-08 11:12:27 -05:00
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
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
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
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	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	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