145 Commits

Author	SHA1	Message	Date
Anthony Scemama	f5cf674d7b	Fix link stage for intel gpus	2024-07-09 23:04:22 +02:00
Anthony Scemama	44b8e22e7a	Fixed sycl	2024-07-09 22:02:13 +02:00
Anthony Scemama	dd9c6dcc03	Introducing dpcpp	2024-07-09 21:12:10 +02:00
Anthony Scemama	7ceb8fdcca	Finished r1	2024-07-03 18:24:13 +02:00
Anthony Scemama	447cdcd907	Working on r1	2024-07-02 17:22:41 +02:00
Anthony Scemama	2bead959d0	Fxied GPU interface for gfortran	2024-07-02 13:58:19 +02:00
Anthony Scemama	d3c1994c64	H_vv	2024-07-01 18:04:48 +02:00
Anthony Scemama	860121d404	H_oo on GPU	2024-06-29 02:59:51 +02:00
Anthony Scemama	d3d89022bc	Move GPU modules to plugins	2024-06-28 16:51:23 +02:00
Anthony Scemama	a9d2f0e188	Working on TC ints. Not well tested	2024-06-26 17:55:56 +02:00
Abdallah Ammar	1d0bac25d0	v0	2024-06-26 15:31:44 +02:00
Abdallah Ammar	646607ada4	1st commit	2024-06-26 11:15:30 +02:00
AbdAmmar	0c9245d1b3	Merge pull request #37 from QuantumPackage/dev-stable ... Dev stable	2024-06-26 08:27:56 +02:00
Anthony Scemama	09d9a814d2	Added stop in (T)	2024-05-27 11:38:57 +02:00
eginer	70745cbeaa	added sparse cholesky mu_of_r	2024-05-23 14:45:33 +02:00
eginer	00a9fdc1b6	Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable	2024-05-23 10:17:48 +02:00
eginer	49a96d4400	added f_hf_cholesky without big storage in memory	2024-05-23 10:17:31 +02:00
eginer	70f8019960	removed stupid print in tc_keywords/EZFIO.cfg	2024-05-23 10:02:46 +02:00
Emmanuel Giner LCT	957dc8b502	removed prints in plugins/local/tc_bi_ortho/tc_h_eigvectors.irp.f	2024-05-22 17:32:56 +02:00
eginer	4dd4762505	Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable	2024-05-22 17:01:52 +02:00
eginer	fca30b9479	minor modifs	2024-05-21 13:01:48 +02:00
eginer	6fb0f2a58e	modified scripts/get_fci_tc_conv.sh according to new printing	2024-05-21 12:53:55 +02:00
eginer	723ab06fe3	Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable	2024-05-21 12:27:40 +02:00
eginer	112f113ccb	fixed forgotten stuffs in normal_order_old/NEED	2024-05-21 12:26:30 +02:00
Emmanuel Giner	a6824a4fe8	Merge pull request #336 from QuantumPackage/dev-stable ... Dev stable	2024-05-21 12:02:42 +02:00
eginer	ce042fbd78	basis set correction with cholesky works for hf	2024-05-21 12:01:28 +02:00
eginer	8eea5d7f7f	fixed a bug in cholesk_ao_transp	2024-05-15 15:41:35 +02:00
Abdallah Ammar	6e2f28b97f	COLLAPSE(4) -> COLLAPSE(3)	2024-05-11 10:27:03 +02:00
eginer	812e75982b	minor modifs in plugins/local/non_h_ints_mu/jast_deriv_utils_vect.irp.f	2024-05-10 17:23:51 +02:00
eginer	2af293fd29	minor modifs in BH jastrows	2024-05-08 17:38:54 +02:00
eginer	a38bf00975	updated default keywords in tc_keywords and ao_twoe_e_ints	2024-05-08 17:26:48 +02:00
eginer	22241d5b33	Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable	2024-05-07 21:07:33 +02:00
eginer	42fdb3c435	it works with new routines for pt2 tc	2024-05-07 21:00:19 +02:00
eginer	687259c25f	working on the matrix elements both	2024-05-07 20:32:48 +02:00
eginer	18fd70f1b8	added get_d1_transp.irp.f	2024-05-07 20:18:24 +02:00
eginer	b7787f5e6d	trying to speed up the PT2 in TC by transposing the array of tc integrals	2024-05-07 19:43:05 +02:00
eginer	17ae4d8fe2	added tc_progs	2024-05-07 18:27:09 +02:00
AbdAmmar	a2f03ffe94	Merge branch 'dev-stable' into dev-stable	2024-05-07 01:59:26 +02:00
Abdallah Ammar	2a8b9e544b	working on aos debug	2024-05-07 01:56:14 +02:00
eginer	366afb2933	compiling after some cleaning	2024-05-06 18:58:12 +02:00
eginer	b749796d93	still not compiling	2024-05-06 18:33:29 +02:00
eginer	109a956f0d	does not compile but working on it	2024-05-06 18:30:05 +02:00
Anthony Scemama	b14325fef4	Introducing qmckl	2024-05-06 18:21:58 +02:00
Anthony Scemama	a1eb62f66d	Merge branch 'dev-stable' of github.com:AbdAmmar/qp2 into AbdAmmar-dev-stable	2024-05-06 17:32:37 +02:00
Abdallah Ammar	bd8d45b99b	FIXED BUG IN OPTIM J_BH	2024-05-02 17:18:45 +02:00
Anthony Scemama	944c41b101	Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable	2024-05-02 16:22:43 +02:00
Anthony Scemama	425e7e4ee0	Changed symetric_fock_tc into symmetric_fock_tc	2024-05-02 16:22:01 +02:00
Abdallah Ammar	23acd603d0	removed diag_three_elem_hf	2024-05-01 23:17:36 +02:00
Abdallah Ammar	fd7a3c08ac	fixed conf	2024-05-01 23:14:39 +02:00
Abdallah Ammar	d43d960b1a	TC-SCF CLEANED	2024-05-01 23:10:18 +02:00