138 Commits

Author	SHA1	Message	Date
hoffer	fe277b7a6e	Ok for openmp and Cublas	2022-04-06 17:04:00 +02:00
hoffer	3b5221531c	Add openmp and cublas	2022-04-06 16:20:29 +02:00
hoffer	39bcc569e0	Start implementing cublas	2022-04-06 11:16:17 +02:00
Anthony Scemama	6fb261d635	warnings	2022-04-05 11:15:42 +02:00
Anthony Scemama	511eba5843	Fixed dgemm bug	2022-04-05 09:56:13 +02:00
Anthony Scemama	bcdbc49d5f	Cleaning	2022-04-04 23:53:58 +02:00
Anthony Scemama	dd045452f6	Fixed documentation	2022-04-04 17:30:38 +02:00
Anthony Scemama	1f9ea610d4	Moved C version of Jastrow into HPC	2022-04-04 16:56:33 +02:00
Gianfranco Abrusci	3ce162a384	dtmp_c done	2022-03-17 22:27:10 +01:00
Gianfranco Abrusci	6b45157212	tmp_c done	2022-03-17 17:46:21 +01:00
Gianfranco Abrusci	b222ee3156	lkpm works	2022-03-14 11:21:31 +01:00
Gianfranco Abrusci	a4ba5deac4	compute_dim_cord_vect done	2022-03-09 11:15:15 +01:00
Gianfranco Abrusci	d13693a822	to be cleaned from print	2022-03-02 10:18:45 +01:00
Gianfranco Abrusci	4fac9f06c9	to be checked	2022-02-28 17:47:24 +01:00
Gianfranco Abrusci	3bd249176f	Merge branch 'jastrow_c' into qmckl_compute_een_rescaled_n	2022-02-22 14:55:55 +01:00
Gianfranco Abrusci	5151f1bd36	Merge branch 'master' into jastrow_c	2022-02-22 14:53:00 +01:00
Gianfranco Abrusci	2427d1b56e	working qmckl_compute_een_rescaled_n	2022-02-22 14:52:21 +01:00
Gianfranco Abrusci	bb2e8384e8	fix reorder of nex function	2022-02-16 18:13:57 +01:00
Gianfranco Abrusci	bf8cec7f3c	reordered index in ee_distance_rescaled that makes sense	2022-02-16 18:09:02 +01:00
Anthony Scemama	e90e9a531c	Added HPC version of polynomials	2022-02-16 15:14:41 +01:00
Gianfranco Abrusci	05cfd10cc4	completed qmckl_compute_factor_en	2022-02-16 14:14:05 +01:00
Anthony Scemama	685b7201fc	Accelerated AOs	2022-02-15 00:44:47 +01:00
Gianfranco Abrusci	85e0a6e8e0	Merge branch 'master' into jastrow_c	2022-02-14 12:30:02 +01:00
v1j4y	8ed7a8b672	Added dim to factor_een and factor_een_deriv_e.	2022-02-11 17:35:07 +01:00
v1j4y	e2a678cc5c	Cleaned tmp_c and dtmp_c.	2022-02-11 17:31:17 +01:00
v1j4y	2f05df5109	Fixed een_rescaled_n_deriv_e.	2022-02-11 17:30:15 +01:00
v1j4y	367d0ff108	Fixed een_rescaled_n.	2022-02-11 17:19:36 +01:00
v1j4y	cf005084f1	Fixed een_rescaled_e_deriv_d.	2022-02-11 17:06:17 +01:00
v1j4y	a7ec3585a7	reorder indices for een_rescaled_e.	2022-02-11 16:19:31 +01:00
v1j4y	2c7a1eb2c6	Fix factor_en_deriv_e.	2022-02-11 16:06:19 +01:00
v1j4y	f22e2b1d72	Working on factor_en.	2022-02-11 15:45:16 +01:00
v1j4y	3348781cc2	Fixed ee_distances_rescaled_deriv_e.	2022-02-11 15:37:55 +01:00
v1j4y	88e2f62d7f	Fixed ee_distance_rescaled index order.	2022-02-11 15:36:08 +01:00
v1j4y	da3c8c7cf9	Working on ee_distance_deriv_e.	2022-02-11 15:27:18 +01:00
v1j4y	fa535bdcd1	Added size to factor_ee.	2022-02-11 15:17:57 +01:00
v1j4y	757d81324a	Added size in setters.	2022-02-11 15:09:18 +01:00
v1j4y	04624171f0	Added size dimensions to aord, cord, and bord.	2022-02-11 14:45:20 +01:00
Gianfranco Abrusci	c3889340eb	Merge branch 'master' into jastrow_c	2022-02-09 17:45:37 +01:00
Anthony Scemama	e9f79c144a	Merge branch 'master' of github.com:TREX-CoE/qmckl	2022-02-09 14:37:45 +01:00
Anthony Scemama	484c0a7d5c	Documentation of Jastrow	2022-02-09 14:37:38 +01:00
Gianfranco Abrusci	2332007a7c	fixed qmckl_compute_factor_ee	2022-02-07 13:53:50 +01:00
Gianfranco Abrusci	794ee5fe8c	remove generate interface	2022-02-07 12:17:44 +01:00
v1j4y	b8b2997382	Fixed indexing of ee_distance_rescaled.	2022-02-04 17:13:15 +01:00
Gianfranco Abrusci	3a727b7688	c version of compute_asymp_jasb	2022-02-03 18:53:04 +01:00
Gianfranco Abrusci	41960751bf	updated gian_helpers to trex master	2022-02-03 18:44:08 +01:00
Gianfranco Abrusci	81d55b4189	ee_distance_rescaled fixed;assert fails due to number mismatch	2022-02-03 18:27:33 +01:00
Gianfranco Abrusci	b0bfb3157c	translation completed; error at accessing ee_distance_rescaled	2022-02-03 17:10:31 +01:00
Gianfranco Abrusci	1f31183be4	init compute_factor_ee	2022-02-03 12:11:33 +01:00
Gianfranco Abrusci	6a0c54f48c	fixed seg fault: incremented wrong counter	2022-02-03 11:40:54 +01:00
Gianfranco Abrusci	67f80532f9	still failing	2022-02-02 18:21:40 +01:00