1126 Commits

Author	SHA1	Message	Date
Abdallah Ammar	024d9019bb	F(3e) CS optim	2023-08-31 17:45:12 +02:00
Abdallah Ammar	5ca864b7b0	DGEMM for fock_3e_uhf_mo_cs: OK	2023-08-30 18:49:09 +02:00
Abdallah Ammar	53041958a6	opt in v_ij_u_cst_mu_j1b_an: tested	2023-08-29 19:21:54 +02:00
Abdallah Ammar	8f6df34283	minor modif	2023-08-29 14:26:07 +02:00
AbdAmmar	923b0703bb	Merge pull request #303 from AbdAmmar/dev-stable-tc-scf ... Dev stable tc scf	2023-07-03 01:49:00 +02:00
AbdAmmar	f6d8f326c7	cycle tc-integ when beta=0	2023-07-03 00:47:55 +02:00
AbdAmmar	b39daa53c4	added keywords for r1 grid	2023-07-02 21:49:25 +02:00
AbdAmmar	87b05b798b	clean in PROVIDERS	2023-07-02 15:29:21 +02:00
AbdAmmar	727c70c0fa	\int dr2 phi_i(r2) phi_j(r2) u(r12) v_1b(r2)	2023-07-02 00:19:17 +02:00
Anthony Scemama	e83a1f962e	Cholesky flag in CCSD	2023-06-29 18:52:31 +02:00
Emmanuel Giner LCT	d4b0312414	removed UGLY NON ASCII CHARACTERS	2023-06-29 18:31:48 +02:00
AbdAmmar	bd8218a876	DUMP for TCHint added	2023-06-28 18:57:41 +02:00
ydamour	b2393ba88d	fix typo	2023-06-26 15:59:30 +02:00
AbdAmmar	6f0faaccdb	Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf	2023-06-24 18:55:45 +02:00
Abdallah Ammar	b88437b6b3	minor modif	2023-06-24 18:54:32 +02:00
AbdAmmar	49066b2125	Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf	2023-06-22 22:07:26 +02:00
Abdallah Ammar	3940eaeb78	BI-AO --> BI-MO with DGEMM	2023-06-22 22:04:57 +02:00
Abdallah Ammar	5a5071f248	fixed bug in nucl_aos	2023-06-22 18:26:52 +02:00
AbdAmmar	45f7d69e70	Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf	2023-06-21 10:44:45 +02:00
AbdAmmar	466741259e	minor modif in non-sym Dav	2023-06-21 10:44:37 +02:00
AbdAmmar	fca309a5b2	Merge pull request #19 from QuantumPackage/dev-stable ... Dev stable	2023-06-20 20:16:16 +02:00
Abdallah Ammar	8c2f6c9485	minor modif	2023-06-19 23:57:39 +02:00
Abdallah Ammar	2ef05d01c9	j1b_type 4/104 modif	2023-06-19 23:39:53 +02:00
ydamour	88f168724e	fix binary search (T)	2023-06-15 14:46:17 +02:00
Anthony Scemama	57955fc6bd	Merge branch 'master' into dev-stable	2023-06-15 13:31:25 +02:00
Anthony Scemama	09c2b420c9	Merge branch 'dev-stable-tc-scf' into dev-stable	2023-06-15 09:24:48 +02:00
ydamour	a56644a808	remove old stuffs	2023-06-13 14:24:39 +02:00
ydamour	2f246780eb	fix bug in get_excitation_general	2023-06-13 14:05:13 +02:00
Anthony Scemama	4d9e28438c	Improved I/O in CCSD	2023-06-12 14:05:36 +02:00
eginer	bb23d6a5b5	Fixed the pt_charges bug: ... + added the pt_charges integrals to the usual v_ne + added only the nuclei_pt_charge interaction to the usual nuclear_repulsion (and not the pt_charge_pt_charge interaction)	2023-06-12 13:36:01 +02:00
Anthony Scemama	2f6c7e4ba0	Update test in FCI	2023-06-11 12:19:39 +02:00
Abdallah Ammar	373c463033	Normal Ordering: Enhanced //	2023-06-10 18:09:20 +02:00
Abdallah Ammar	93adc8d6c1	no aaa //	2023-06-10 11:57:28 +02:00
Anthony Scemama	caa11f20ea	Fixed singles when no beta exc	2023-06-10 11:56:07 +02:00
Abdallah Ammar	92a72a0968	no aab //	2023-06-10 11:38:41 +02:00
Abdallah Ammar	d9921922fc	NO aba // ok	2023-06-10 11:24:06 +02:00
Abdallah Ammar	6e31ca280d	// in Norm_Ord	2023-06-10 10:42:32 +02:00
Abdallah Ammar	ba65e67216	4-idx tensors seems to be correct	2023-06-09 22:05:55 +02:00
Abdallah Ammar	22e1dcd1c4	4-idx tensors: DGEMM with tmp(N3) added	2023-06-09 21:32:13 +02:00
Anthony Scemama	87f7ec0456	Merge branch 'dev-stable' into dev-stable-tc-scf	2023-06-08 17:36:06 +02:00
Abdallah Ammar	ee06ddf85e	free two (3xN_gridxMOxMO) tables in TC-CIPSI	2023-06-08 15:59:14 +02:00
Abdallah Ammar	374a88bc62	normal ordering with DGEMM: OK	2023-06-08 15:51:52 +02:00
ydamour	4b9b2a2560	update ROHF F matrix with gamess parametrization	2023-06-08 10:49:06 +02:00
Abdallah Ammar	aafca191f1	normal ordering: aaa-DGEMM OK	2023-06-05 20:59:34 +02:00
Abdallah Ammar	b0da0ac04d	normal ordering: aab-DGEMM OK	2023-06-05 16:08:46 +02:00
Abdallah Ammar	3a5dd05d7e	NO: working on AAB contractions	2023-06-05 15:13:18 +02:00
Abdallah Ammar	4712836349	normal ordering: aba-DGEMM OK	2023-06-05 11:17:08 +02:00
Abdallah Ammar	34ea28d462	Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf	2023-06-05 01:34:02 +02:00
Abdallah Ammar	b48e6b269d	start optim normal ordering	2023-06-05 01:33:55 +02:00
Anthony Scemama	b03709020d	5idx arrays need O(N3) temp arrays	2023-06-04 16:45:38 +02:00