446 Commits

Author	SHA1	Message	Date
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
Anthony Scemama	d919c53c42	Fix bug in HPC AOs	2022-02-19 19:24:18 +01:00
Anthony Scemama	73399e24ec	Fix fortran strings in trexio interface	2022-02-18 01:24:37 +01:00
Anthony Scemama	c93e7828c5	Added qmckl_context_touch for benchmarking	2022-02-17 22:29:53 +01:00
Anthony Scemama	22e281560e	Accelerate AOs in HPC	2022-02-17 15:37:57 +01:00
Anthony Scemama	41c0effa10	Accelerated AOs in HPC	2022-02-17 12:36:16 +01:00
Anthony Scemama	7fe73e0104	Fix bug in fast AOs	2022-02-17 01:36:45 +01:00
Anthony Scemama	cc4d0f62f8	Fix CI build	2022-02-16 19:49:05 +01:00
Anthony Scemama	733d941c30	Optimized polynomials	2022-02-16 19:40:14 +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	7ab099f4f5	Prepare polynomials for HPC	2022-02-16 01:12:42 +01:00
Anthony Scemama	1c681d4d7e	Rewrote AOs HPC in C	2022-02-16 00:21:37 +01:00
Anthony Scemama	d83dad53cf	OpenMP in HPC version	2022-02-15 16:42:47 +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
vijay	6e4b7f6722	Merge branch 'master' into reorder_indices_jastrow	2022-02-11 16:13:44 +01:00
Anthony Scemama	bac6bf9cb8	Merge branch 'master' of github.com:TREX-CoE/qmckl	2022-02-11 16:07:37 +01:00
Anthony Scemama	dcb392c0af	Swap indices 1..5 with points in AOs/MOs	2022-02-11 16:07:25 +01:00
v1j4y	2c7a1eb2c6	Fix factor_en_deriv_e.	2022-02-11 16:06:19 +01:00
vijay	82c5f54573	Merge branch 'master' into reorder_indices_jastrow	2022-02-11 15:58:56 +01:00
v1j4y	1bb1e1f7d3	Fix bug in calculation of en_distance_rescaled_deriv_e.	2022-02-11 15:50:58 +01:00
v1j4y	f22e2b1d72	Working on factor_en.	2022-02-11 15:45:16 +01:00
v1j4y	19ad64a80b	Merge branch 'reorder_indices_jastrow' of https://github.com/v1j4y/qmckl into reorder_indices_jastrow	2022-02-11 15:38:15 +01:00
v1j4y	3348781cc2	Fixed ee_distances_rescaled_deriv_e.	2022-02-11 15:37:55 +01:00
vijay	fdf25fd6fa	Merge branch 'master' into reorder_indices_jastrow	2022-02-11 15:37:27 +01:00
v1j4y	88e2f62d7f	Fixed ee_distance_rescaled index order.	2022-02-11 15:36:08 +01:00
v1j4y	71b0bbfaff	Fix test for drift.	2022-02-11 15:28:11 +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
vijay	51ee6e58c0	Merge branch 'master' into reorder_indices_jastrow	2022-02-11 15:09:27 +01:00
v1j4y	757d81324a	Added size in setters.	2022-02-11 15:09:18 +01:00
v1j4y	8ebcb63610	Bug Fix for icc. Fixes #60.	2022-02-11 14:50:42 +01:00
v1j4y	04624171f0	Added size dimensions to aord, cord, and bord.	2022-02-11 14:45:20 +01:00
Gianfranco Abrusci	cfea5550e9	Merge branch 'master' into jastrow_c	2022-02-10 14:25:16 +01:00
Anthony Scemama	fac03ea53b	Accelerate AOs	2022-02-10 00:00:08 +01:00
Gianfranco Abrusci	c3889340eb	Merge branch 'master' into jastrow_c	2022-02-09 17:45:37 +01:00