656 Commits

Author	SHA1	Message	Date
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
Anthony Scemama	82e184c516	Rename e_n - n_e	2020-03-24 09:09:54 +01:00
Kevin Gasperich	8c68369a3b	debugging	2020-03-23 08:05:27 -05:00
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
Kevin Gasperich	2371bdf9a3	kpts diag	2020-03-20 14:20:04 -05:00
Kevin Gasperich	d0fe9aad4f	scf kpts	2020-03-20 12:22:10 -05:00
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
Kevin Gasperich	a0eb1d34db	scf kpts	2020-03-18 16:30:27 -05:00
Kevin Gasperich	380cbdcbb5	working on scf kpts	2020-03-18 15:55:53 -05:00
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
Emmanuel Giner	3e0ada9538	beginning the cleaning of two_body_rdm	2020-03-18 15:13:49 +01:00
Anthony Scemama	be3aa1af71	Removed divide by zero for travis	2020-03-18 10:50:16 +01:00
Kevin Gasperich	84531d8021	working on kpts	2020-03-17 17:57:56 -05:00
Anthony Scemama	79f47d024b	First python3 3 working installation	2020-03-17 18:02:29 +01:00
Kevin Gasperich	92294cf973	cleaner ao ortho canonical for kpts	2020-03-17 10:30:34 -05:00
Anthony Scemama	1a1d73cd6c	Message for S2 eigenvalues	2020-03-17 16:14:55 +01:00
Kevin Gasperich	70cfbbd631	ao ortho kpts	2020-03-16 16:35:35 -05:00
Kevin Gasperich	38337eb0dc	notes	2020-03-16 13:22:33 -05:00
Kevin Gasperich	13f685722d	small converter patch	2020-03-16 13:17:36 -05:00
Kevin Gasperich	3ebad92f76	complex hf bitmask	2020-03-16 12:10:15 -05:00
Kevin Gasperich	8e615f6788	fixed complex/real bug	2020-03-16 11:38:19 -05:00
Kevin Gasperich	072067c4fa	fixed bug?	2020-03-16 11:16:41 -05:00
Kevin Gasperich	b547d97452	typo	2020-03-16 11:15:42 -05:00
Kevin Gasperich	922eeb24c0	starting kpts	2020-03-12 18:22:37 -05:00
Kevin Gasperich	d504108a33	testing	2020-03-12 18:21:50 -05:00
Kevin Gasperich	25181963f8	fixed range error	2020-03-12 18:05:36 -05:00
Kevin Gasperich	508fb9526d	cleanup kpt bitmask	2020-03-12 18:02:54 -05:00
Kevin Gasperich	a3195ae08a	complex mo swap	2020-03-12 18:02:18 -05:00
Kevin Gasperich	82b6bccc37	printing	2020-03-12 18:02:03 -05:00
Kevin Gasperich	d44a22f3d8	fix bitmask for kpoint ordered MOs	2020-03-12 16:09:00 -05:00
Kevin Gasperich	7be57b7a14	read complex orbitals	2020-03-12 16:07:28 -05:00
Kevin Gasperich	120e421239	updated converter	2020-03-12 16:06:31 -05:00
Kevin Gasperich	01360efd84	working on converter ... hdf5 outputs c-contiguous numpy arrays ezfio assumes arrays are fortran-ordered np.view can be used to get re,im parts as floats with doubling of one dimension (last for c-contiguous, possibly first for f-contiguous?) working on changing the converter to minimize transposing, reshaping, taking re/im parts, stacking, etc.	2020-03-11 17:44:47 -05:00
Kevin Gasperich	b0bf0c79d6	removed unused functions from converter	2020-03-11 15:16:58 -05:00
Kevin Gasperich	f07bdee9cd	converter cleanup	2020-03-11 13:48:35 -05:00
Kevin Gasperich	8411167e90	cleaning up converter	2020-03-10 18:10:55 -05:00
Anthony Scemama	d9e2024554	Cleaning in CIPSI	2020-03-07 11:41:08 +01:00
Kevin Gasperich	c5726abb13	wrong types	2020-03-06 11:09:29 -06:00
Kevin Gasperich	7145a7d916	fixed wrong types	2020-03-06 09:00:30 -06:00
Anthony Scemama	22e54cecd1	Fixed broken filter_integrals in h_apply	2020-03-06 15:47:33 +01:00
Kevin Gasperich	8bfac5669a	fixed complex kind	2020-03-06 08:46:10 -06:00
Anthony Scemama	fa258a9bf0	Merge localhost:qp2 into dev	2020-03-06 13:57:08 +01:00
Anthony Scemama	2d81db3911	More stable SCF	2020-03-06 13:55:37 +01:00
Anthony Scemama	5951d4338a	More robust SCF	2020-03-06 13:36:46 +01:00
Kevin Gasperich	bb8d52fc69	cleanup	2020-03-05 15:57:40 -06:00
Kevin Gasperich	046c71feca	complex davidson	2020-03-05 14:26:15 -06:00
Anthony Scemama	df4c9431d0	Fixed compilation problems	2020-03-05 15:53:45 +01:00
Anthony Scemama	ac35c8dbbb	Added f77_zmq_free.h for gfortran	2020-03-05 14:19:43 +01:00
Anthony Scemama	717b35cf38	Renaming complex -> cplx	2020-03-05 09:06:29 +01:00
Anthony Scemama	d19aee172c	Renamed variables with too long names	2020-03-05 09:00:45 +01:00
Anthony Scemama	28578c0562	use zmq_f77_free.h	2020-03-05 08:51:39 +01:00