628 Commits

Author	SHA1	Message	Date
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
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
Gianfranco Abrusci	f6f346d511	seg fault at qmckl_compute_asymp_jasb	2022-02-02 16:37:26 +01:00
Anthony Scemama	3488455110	Work on Jastrow	2022-01-31 16:47:28 +01:00
v1j4y	158c2afb41	Fixed edits.	2022-01-27 16:38:28 +01:00
v1j4y	e8a7b1a3f6	compute_asymp_jasb started.	2022-01-27 16:35:39 +01:00
Anthony Scemama	0c9a50a681	Introduced points in electron	2022-01-26 17:07:59 +01:00
Anthony Scemama	4b36005ca0	Added vectors and matrices in nucleus	2022-01-23 19:07:27 +01:00