96 Commits

Author	SHA1	Message	Date
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
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	3a727b7688	c version of compute_asymp_jasb	2022-02-03 18:53:04 +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
vijay	61e09a7870	Jastrow implementation via dgemm (#57) ... * Added chameleon support. * Started work on tmp_c. * Added initial implementation of dtmp_c. * Jastrow een and een_deriv_e can now use tmp_c and dtmp_c. * Correct indexing. Still testing. * Fixed a bug in call to provide_dtmp_c. * Added test for tmp_c. * Using dtmp_c for een_deriv_e. All tests pass. * Added final test for dtmp_c. All tests passing. Ready for merge.	2022-01-21 08:52:02 +01:00
Anthony Scemama	91946f3ec4	Added size_max to elec_coord	2022-01-17 16:09:41 +01:00
Anthony Scemama	53e2e7bb05	All tests pass without trexio	2022-01-06 02:28:13 +01:00
Anthony Scemama	2587a046de	Fixed #48	2021-10-14 21:40:14 +02:00
v1j4y	8463793114	Fixed bug in factor_een_e_deriv_e. Now everything checks out.	2021-09-27 11:27:49 +02:00
v1j4y	d19fa51ded	Fixed bugs. Now gives the correct J_{een}.	2021-09-27 10:58:20 +02:00
v1j4y	3474987940	deactivate factor_een test atm.	2021-09-22 15:51:28 +02:00
v1j4y	b0a4d08ad8	Fixed sub in een_rescaled_e.	2021-09-22 15:47:39 +02:00
v1j4y	e4beaff674	Test added for een_rescale_n_deriv_e.	2021-09-22 12:20:39 +02:00
v1j4y	06c02101e4	Test added for een_rescale_e_deriv_e.	2021-09-22 11:42:45 +02:00
v1j4y	3fcccef686	Checking the build.	2021-09-21 12:43:23 +02:00
v1j4y	54e1b2af31	Working on remaining tests.	2021-09-21 12:05:03 +02:00
v1j4y	99cf1cfca0	Cleaned some tests.	2021-09-21 11:52:46 +02:00
Anthony Scemama	e8a5103c92	Changed order of indices in AOs	2021-07-08 19:25:15 +02:00
vijay gopal chilkuri	af978e1b03	Everything good. Ready for merge. #22	2021-07-08 12:22:28 +05:30
vijay gopal chilkuri	45bc54d0f9	Reinstated tests for een_rescaled_n. #22	2021-07-08 12:11:26 +05:30
vijay gopal chilkuri	bcba93ee7e	Reinstated tests for een_rescaled_e. #22	2021-07-08 12:09:22 +05:30
vijay gopal chilkuri	c8aef0d9ac	Reinstated tests for factor_en_deriv_e. #22	2021-07-08 12:07:13 +05:30
vijay gopal chilkuri	2cd5a31cba	Fixed bug in type_nucl_vector dim. #22	2021-07-08 12:03:42 +05:30
vijay gopal chilkuri	672f0e771c	Fixed bug in factor_en. #22	2021-07-08 11:58:46 +05:30
vijay gopal chilkuri	be341f3afd	Reinstated tests for factor_en. #22	2021-07-08 11:53:13 +05:30
vijay gopal chilkuri	0575638e5b	Reinstate tests for factor_ee_deriv_e. #22	2021-07-08 11:49:52 +05:30
vijay gopal chilkuri	0342449621	Reinstate tests for factor_ee. #22	2021-07-08 11:41:32 +05:30
vijay gopal chilkuri	371b943aac	Fixed some bugs in aord_vector dims. #22	2021-07-08 11:36:47 +05:30
vijay gopal chilkuri	dcff0cf4b4	Fixed bug in bord_vector dimension. #22	2021-07-08 11:30:07 +05:30
vijay gopal chilkuri	1821089880	Testing IX. #22	2021-07-08 11:10:10 +05:30
vijay gopal chilkuri	c838dabe3c	Fix for type_nucl_vector. #22	2021-07-08 10:59:24 +05:30
vijay gopal chilkuri	b1d63752fb	Fixed some warnings. #22	2021-07-08 10:40:24 +05:30
vijay gopal chilkuri	751d918147	Fixed size_t to int64_t. #22	2021-07-08 10:28:15 +05:30
vijay gopal chilkuri	0383b29b88	Testing - VIII. #22	2021-07-07 22:09:08 +05:30
vijay gopal chilkuri	a09c29eb64	Testing - VII. #22	2021-07-07 22:02:27 +05:30
vijay gopal chilkuri	0391efe5b8	Testing - VI. #22	2021-07-07 21:04:33 +05:30
vijay gopal chilkuri	c4b60c25f6	Testing - V. #22	2021-07-07 20:55:46 +05:30
vijay gopal chilkuri	e821fab575	Testing - IV. #22	2021-07-07 20:53:10 +05:30
vijay gopal chilkuri	49a3b3d414	Testing - III. #22	2021-07-07 20:48:49 +05:30
vijay gopal chilkuri	478ce7cc38	Testing - II. #22	2021-07-07 20:45:55 +05:30