143 Commits

Author	SHA1	Message	Date
Francois Coppens	81f5696950	Changed internal functions to static functions. Changed function names to conform with QMCkl naming conventions. Removed irrelevant debug output. qmckl_sherman_morrison() now returns false if the denominator is too close to 0 and true if it is ok. #25	2021-07-19 16:15:28 +02:00
vijay gopal chilkuri	4e31dc4ac4	Added Tests block and set the noexport tags. #25	2021-07-19 17:34:47 +05:30
vijay gopal chilkuri	897eb3f34e	Added call to generate_f_interface in template. #25	2021-07-19 17:31:34 +05:30
vijay gopal chilkuri	6c2866967d	Added call to generate_c_interface in template. #25	2021-07-19 17:31:11 +05:30
vijay gopal chilkuri	36e414aacd	Added call to generate_c_header to template. #25	2021-07-19 17:30:10 +05:30
vijay gopal chilkuri	b0fd86db40	Added missing org file. #25	2021-07-19 15:31:07 +05:30
vijay gopal chilkuri	269f8d33d2	Added template org file for Francois. #25	2021-07-19 15:29:32 +05:30
Francois Coppens	f873b36213	First stage of QMCkl integration of Sherman-Morrison-Woodbury kernels.	2021-07-19 09:55:58 +02:00
Anthony Scemama	c8cad59922	Added Fortran interfaces	2021-07-19 09:26:05 +02:00
Anthony Scemama	cdf92e2464	Added AO_factor to AOs	2021-07-13 09:54:43 +02:00
Anthony Scemama	75a93d12c6	Added AO polynomials	2021-07-12 15:04:21 +02:00
Anthony Scemama	fba34e4982	Addd AO functions	2021-07-09 00:45:17 +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	cf9c3c0e3d	Merge branch 'master' into jastrow_vj	2021-07-08 10:10:13 +05:30
Anthony Scemama	3ac753cc0a	Debugging AOs	2021-07-08 01:25:09 +02:00
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
vijay gopal chilkuri	22c8f01bab	Testing. #22	2021-07-07 20:41:25 +05:30
vijay gopal chilkuri	dce0d9373e	Part 1 test. #22	2021-07-07 20:30:19 +05:30
vijay gopal chilkuri	acf2dc217e	Checking tests. #22	2021-07-07 20:22:51 +05:30
vijay gopal chilkuri	1fb5615035	Commented some tests. #22	2021-07-07 20:17:45 +05:30
vijay gopal chilkuri	21937c1e36	Activated all tests. #22	2021-07-07 19:56:58 +05:30
vijay gopal chilkuri	9d46ed28c5	Activated tests 1. #22	2021-07-07 19:46:18 +05:30
vijay gopal chilkuri	48436607d6	Activated header. #22	2021-07-07 19:42:07 +05:30
vijay gopal chilkuri	852e12ce91	Fixed names of argument lists. #22	2021-07-07 19:37:58 +05:30
vijay gopal chilkuri	56eae6d0ea	Fix for kind in call to iand. #22	2021-07-07 19:22:15 +05:30
vijay gopal chilkuri	b4c7a8b0ac	Removed jastrow tests for debugging github ci. #22	2021-07-07 19:18:11 +05:30
vijay gopal chilkuri	1b74243155	Done with factor_een_deriv_e. Needs testing. #22	2021-07-07 18:08:56 +05:30
vijay gopal chilkuri	9b697278d7	Added derivatives of rescale_een_e and rescale_een_n. #22	2021-07-07 17:49:03 +05:30
vijay gopal chilkuri	55ac5b3787	Added factor_een. #22	2021-07-07 14:06:18 +05:30