979 Commits

Author	SHA1	Message	Date
Abdallah Ammar	367e1a2d5a	fixed bug in -s-Gauss List_b3 for molec	2023-05-10 22:37:13 +02:00
Abdallah Ammar	79182e3023	added use_ipp keyword	2023-05-09 15:49:34 +02:00
Abdallah Ammar	b9732d78de	IPP astice: OK	2023-05-08 23:31:20 +02:00
Abdallah Ammar	6d49750412	rotate lr angles separately	2023-05-07 18:52:03 +02:00
Abdallah Ammar	f985af0395	jast 4 added	2023-05-07 15:07:51 +02:00
Abdallah Ammar	402a6e8988	added jast_type 0	2023-05-07 12:44:59 +02:00
Abdallah Ammar	cde3ea6fc1	fixed conf	2023-05-06 20:42:39 +02:00
AbdAmmar	17566b8403	Merge pull request #13 from QuantumPackage/dev-stable-tc-scf ... Dev stable tc scf	2023-05-06 20:29:11 +02:00
AbdAmmar	868d5a162b	jast 201 added	2023-05-06 18:25:06 +02:00
Anthony Scemama	0330ac6ccc	4idx transformation with cholesky	2023-05-04 15:50:40 +02:00
Anthony Scemama	5e26befc1e	Merge branch 'master' into dev-stable	2023-05-04 11:56:22 +02:00
Anthony Scemama	e8782546c1	Better fix for pt2_max	2023-05-04 11:54:35 +02:00
Anthony Scemama	ba2e783e8c	Fix pt2_max extra iterations	2023-05-04 11:41:58 +02:00
Anthony Scemama	bfdfb546bd	Fix pt2_max extra iterations	2023-05-04 11:41:17 +02:00
AbdAmmar	5eb3b69873	mu(r) added	2023-05-04 01:42:06 +02:00
AbdAmmar	19ed89754a	Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf	2023-05-02 21:47:33 +02:00
AbdAmmar	f4aec2957d	norm modif in print_tc_wf	2023-05-02 21:47:29 +02:00
Abdallah Ammar	4b1d384fb9	added Slater-type envelope	2023-05-02 19:01:25 +02:00
eginer	24ec7f4847	Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf	2023-05-02 10:48:09 +02:00
eginer	989affabb8	added some testing PT2 TC programs	2023-05-02 10:47:56 +02:00
eginer	0405a71572	added pt2_tc and pt2_tc_cisd	2023-05-01 14:00:04 +02:00
Abdallah Ammar	b9b902caf5	Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf	2023-05-01 09:17:43 +02:00
Abdallah Ammar	ff1314a94e	fixed OpenMP bug in 3e terms	2023-05-01 09:17:38 +02:00
Abdallah Ammar	e25436de8d	minor modif	2023-05-01 09:15:58 +02:00
Anthony Scemama	c80ebe27b8	Introducing Cholesky-decomposed SCF	2023-04-28 11:39:53 +02:00
AbdAmmar	8b67dfbe76	fixed bug in tc-env	2023-04-28 10:21:58 +02:00
AbdAmmar	ff66fe8d26	added OPENMP for all 3e PROVIDERS	2023-04-27 18:03:30 +02:00
AbdAmmar	b2e65d010b	added OPENMP for 3e terms	2023-04-27 16:52:31 +02:00
AbdAmmar	207e52d220	fixed bug in TC integrals	2023-04-26 08:52:06 +02:00
eginer	d3b76e5957	changed h_p to h	2023-04-25 15:54:13 +02:00
Anthony Scemama	67902d4377	Removed print_e_conv: should be replaced by python script	2023-04-24 01:36:49 +02:00
Anthony Scemama	54a88fe4ca	Added JSON to fci_tc_bi	2023-04-24 01:32:05 +02:00
Anthony Scemama	918839fbf6	Added JSON in FCI_TC	2023-04-24 01:22:24 +02:00
Anthony Scemama	5fb6ed0180	Added JSON in FCI	2023-04-24 00:50:07 +02:00
AbdAmmar	e1dc8b9ec3	added jast 104 & 105	2023-04-23 21:14:17 +02:00
Abdallah Ammar	195c7402cf	DGEMM added and tested for Be(VDZ)	2023-04-21 22:22:25 +02:00
Abdallah Ammar	333d8a551c	v0 tc integ numericall with DGEMM	2023-04-21 20:50:00 +02:00
Anthony Scemama	528bf20e1e	Cleaning useless function	2023-04-21 18:10:08 +02:00
Anthony Scemama	5039bb674d	Fixed need for JSON	2023-04-21 18:08:54 +02:00
Anthony Scemama	551f664166	Merge branch 'io' into dev-stable	2023-04-21 15:45:32 +02:00
Anthony Scemama	a1debf8102	Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable	2023-04-21 15:15:40 +02:00
Anthony Scemama	94662d3da0	Introduced JSON	2023-04-21 15:11:50 +02:00
Anthony Scemama	fc24491dbc	Merge branch 'master' into dev-stable	2023-04-21 13:09:34 +02:00
Anthony Scemama	5b6ecfa564	Improve thread-safety	2023-04-17 17:03:16 +02:00
Anthony Scemama	44d8672974	OMP Critial around format_w_error	2023-04-17 16:24:07 +02:00
Abdallah Ammar	16a17f021a	fixed inout problem	2023-04-16 19:47:00 +02:00
Abdallah Ammar	e4664975e1	fixed bug in tc_bi_ortho	2023-04-15 00:59:22 +02:00
eginer	3d1c307008	canged h_p to h	2023-04-14 10:56:07 +02:00
Abdallah Ammar	ef34717378	removed s2 penality	2023-04-14 02:12:53 +02:00
Abdallah Ammar	948f839952	print correctly after diag	2023-04-13 13:22:04 +02:00