45 Commits

Author	SHA1	Message	Date
Anthony Scemama	8806aee2bd	Update for qmckl-0.5.3	2023-09-27 16:02:08 +02:00
Anthony Scemama	6ad2dd668f	Less memory with QMCkl Jastrow	2023-09-27 11:21:47 +02:00
Anthony Scemama	145e18f394	Fixed openmp bug	2023-09-26 18:39:13 +02:00
Anthony Scemama	4cbe630ec5	Add many call provide in TC	2023-09-22 16:26:58 +02:00
Anthony Scemama	c44d624ceb	Added Jastrow parameters in EZFIO	2023-09-19 15:26:50 +02:00
AbdAmmar	bb155c0dfd	J_qmckl en & ee	2023-09-15 11:30:10 +02:00
AbdAmmar	7076fcd202	normal order V2 FROZEN CORE	2023-09-06 19:52:53 +02:00
AbdAmmar	1f56b5d0f4	num integ grad & grad squared	2023-09-05 11:52:08 +02:00
AbdAmmar	38f8b96d41	numerical integrals: 1 shot --> blocks over r2	2023-09-04 22:27:18 +02:00
AbdAmmar	63f6404f8e	added OPENMP on 1/r12	2023-09-02 18:11:05 +02:00
Abdallah Ammar	53041958a6	opt in v_ij_u_cst_mu_j1b_an: tested	2023-08-29 19:21:54 +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
AbdAmmar	bd8218a876	DUMP for TCHint added	2023-06-28 18:57:41 +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
Abdallah Ammar	2ef05d01c9	j1b_type 4/104 modif	2023-06-19 23:39:53 +02:00
AbdAmmar	bf1ee8f8fa	Merge branch 'dev-stable-tc-scf' into dev-stable-tc-scf	2023-06-02 20:28:12 +02:00
Abdallah Ammar	6d01eb42ca	print mem details	2023-06-02 20:16:39 +02:00
Abdallah Ammar	5ab6a1d7fb	few modifs	2023-06-01 19:59:25 +02:00
eginer	7e5f1ffc0c	added plot_mu_of_r.irp.f	2023-05-25 12:57:58 +02:00
eginer	4d9cdf9df1	added new mu(r) jastrow	2023-05-24 11:06:00 +02:00
Abdallah Ammar	c9f579483a	added Gill grid	2023-05-15 00:31:28 +02:00
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	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
AbdAmmar	868d5a162b	jast 201 added	2023-05-06 18:25:06 +02:00
AbdAmmar	5eb3b69873	mu(r) added	2023-05-04 01:42:06 +02:00
Abdallah Ammar	4b1d384fb9	added Slater-type envelope	2023-05-02 19:01:25 +02:00
AbdAmmar	8b67dfbe76	fixed bug in tc-env	2023-04-28 10:21:58 +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
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
AbdAmmar	709741668e	bug fixed in print tc integrals	2023-04-10 16:17:40 +02:00
Anthony Scemama	405614c400	Merge branch 'dev-stable-tc-scf' of github.com:QuantumPackage/qp2 into dev-stable-tc-scf	2023-03-28 13:18:22 +02:00
eginer	436b881580	added thresh_cycle	2023-03-28 11:21:19 +02:00
Anthony Scemama	e710d26237	Improve I/O on TC integrals	2023-03-17 19:23:07 +01:00
eginer	a284f6f9d8	removed STUPID DAMN BUG in ordering of psi_selectors for TC	2023-03-14 23:49:38 +01:00
Abdallah Ammar	5b58b062d9	non_h_ints_mu: combined	2023-03-04 02:19:15 +01:00
eginer	4472a6d9be	non_h_ints compiles	2023-02-06 19:00:35 +01:00