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Author	SHA1	Message	Date
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	398b7a2d32	Add ccECP data	2020-05-07 01:16:13 +02:00
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	1362042e23	Merge pull request #99 from QuantumPackage/cleaning_dft ... Cleaning dft	2020-04-21 15:07:36 +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	d4f40a0b46	Merge pull request #101 from QuantumPackage/dev ... Dev	2020-04-14 18:49:28 +02:00
Emmanuel Giner	e061ab18d9	added some functions in on_top_from_ueg.irp.f	2020-04-14 17:45:01 +02:00
Anthony Scemama	b8a29beaf6	Fixed qp_reset #97	2020-04-14 15:18:10 +02:00
Anthony Scemama	3ea456b20d	Fixed #97	2020-04-14 15:09:34 +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