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Author	SHA1	Message	Date
eginer	e4b9e4a901	fitting ok	2024-12-12 12:32:41 +01:00
eginer	67d2301fde	beginning the fit on 1s functions	2024-12-11 14:30:42 +01:00
eginer	bb8ecd90e8	all one-body potentials are OK	2024-12-06 15:47:48 +01:00
eginer	7bce3135aa	mixed one-e integrals work	2024-12-06 15:05:47 +01:00
eginer	210179e8a0	pot_ao_extra ints work	2024-12-06 14:55:44 +01:00
eginer	0fdaa03d99	added extra basis	2024-12-04 15:58:59 +01:00
eginer	91be8820e6	moved the use_pw in ao_one_e_ints	2024-11-25 17:55:27 +01:00
eginer	8f54963655	moved ao_one_e_integrals_from_mo into mo_one_e_ints	2024-11-20 18:26:27 +01:00
eginer	d505c26c79	Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable	2024-11-20 18:10:09 +01:00
eginer	c0941c5d1d	added print_n2_related_stuff.irp.f	2024-11-06 18:12:40 +01:00
Anthony Scemama	869e45a7e5	Fixed qp_import_trexio.py	2024-11-01 10:36:32 +01:00
Anthony Scemama	b68cc4ef9a	qp_import_trexio.py	2024-11-01 10:30:54 +01:00
Anthony Scemama	1d4dbad7e5	Importing pseudo from trexio	2024-10-31 15:13:02 +01:00
AbdAmmar	060f838718	Merge pull request #355 from AbdAmmar/dev-stable ... Dev stable	2024-10-21 18:18:00 +02:00
AbdAmmar	9071a64ce1	rm deb code from HF module	2024-10-21 18:16:09 +02:00
AbdAmmar	398ca5ceb7	fixed bug in cpx polyn multip	2024-10-21 18:14:23 +02:00
AbdAmmar	3589688254	few opt in cgtos integrals	2024-10-20 11:18:28 +02:00
AbdAmmar	a38bf1bcb2	fixed bug in cpx overlap	2024-10-19 23:20:37 +02:00
AbdAmmar	60c406a659	opt in Fc_integral	2024-10-19 23:12:30 +02:00
AbdAmmar	340ed7a240	Merge pull request #354 from AbdAmmar/dev-stable ... Dev stable	2024-10-18 20:05:46 +02:00
AbdAmmar	7dff773ab7	Merge remote-tracking branch 'origin/dev-stable' into dev-stable	2024-10-18 19:56:05 +02:00
AbdAmmar	769b2e4a35	Merge pull request #44 from QuantumPackage/dev-stable ... Dev stable	2024-10-18 19:52:01 +02:00
AbdAmmar	f6728533f9	fixed index-4 bug in use_pw	2024-10-18 19:04:49 +02:00
Anthony Scemama	ed6e77d45e	Fixed assert tooth width	2024-10-18 16:59:08 +02:00
Anthony Scemama	38481ad2c0	Fix mmap when qp set_file has not been called	2024-10-18 16:49:26 +02:00
AbdAmmar	45481ac08e	fixed pw-centering-related bug in cGTOs kinetic integrals	2024-10-18 13:42:51 +02:00
Anthony Scemama	d77f48b63c	Removed hij_cache giving wrong PT2	2024-10-18 13:22:19 +02:00
AbdAmmar	4da6a2aea0	fixed bug in cGTOS overlaps	2024-10-18 09:50:39 +02:00
Anthony Scemama	fda1d77d9d	fix mo_map_size	2024-10-17 19:29:47 +02:00
AbdAmmar	ff63afa797	working on maney center problem in cgtos	2024-10-17 19:14:22 +02:00
AbdAmmar	8669b46de1	improv cpx erf calculation	2024-10-17 00:25:02 +02:00
AbdAmmar	078163f900	Merge pull request #43 from QuantumPackage/dev-stable ... Dev stable	2024-10-16 17:58:20 +02:00
Anthony Scemama	48b4a8d1e2	Fixes #353: allows more than 2 TB machines	2024-10-16 15:05:32 +02:00
Anthony Scemama	ecd6471aae	Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable	2024-10-16 14:57:17 +02:00
Anthony Scemama	6fed07bde6	Add explicit dependence of psi_coef to psi_det for safety	2024-10-16 14:57:07 +02:00
Abdallah Ammar	53564e88eb	added primitive-normalizat of cGTOs	2024-10-15 18:32:01 +02:00
Abdallah Ammar	87ca169dcd	Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable	2024-10-15 18:05:20 +02:00
Abdallah Ammar	de365195c3	fixed conjg bug in cgtos integ	2024-10-15 18:05:17 +02:00
Anthony Scemama	f847686387	Merge branch 'master' into dev-stable	2024-10-15 17:43:26 +02:00
Anthony Scemama	f47c517c17	Merge pull request #351 from QuantumPackage/scemama-patch-1 ... Add singularity in readme	2024-10-15 17:42:35 +02:00
Anthony Scemama	233297b95e	Add singularity in readme	2024-10-15 17:42:20 +02:00
AbdAmmar	067faae6ab	Update README.rst in ao_basis	2024-10-15 01:09:49 +02:00
AbdAmmar	b6a3dc1e29	Merge pull request #42 from QuantumPackage/dev-stable ... Dev stable	2024-10-15 00:30:22 +02:00
AbdAmmar	600326e975	Merge branch 'dev-stable' into dev-stable	2024-10-15 00:30:08 +02:00
AbdAmmar	5f50525d36	added 2e-integ for general cGTOs	2024-10-14 23:52:17 +02:00
AbdAmmar	7aafe6c132	added Coulomb integ for general cGTOs	2024-10-14 19:11:43 +02:00
AbdAmmar	9407a6c7a9	added Kinetic integ for general cGTOs	2024-10-14 16:36:23 +02:00
AbdAmmar	fd51b73310	added Overlap for general cGTOs	2024-10-14 15:57:52 +02:00
AbdAmmar	6edaaef524	cosgtos -> cgtos	2024-10-14 13:36:09 +02:00
AbdAmmar	cd3c0cb1a9	improv cpx erf	2024-10-13 01:33:24 +02:00