96 Commits

Author	SHA1	Message	Date
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
vijay gopal chilkuri	e0a291d4a7	Finalizing things before factor_een. #22	2021-07-07 13:40:28 +05:30
vijay gopal chilkuri	b6bb9be359	Finished een_rescale_n. #22	2021-07-07 12:40:23 +05:30
vijay gopal chilkuri	a7c1fe526e	Working on factor_een. #22	2021-07-07 11:23:04 +05:30
vijay gopal chilkuri	2af6e36252	Reinstated all tests. #22	2021-07-06 21:29:42 +05:30
vijay gopal chilkuri	2055cc59be	Reinstated some tests. #22	2021-07-06 21:24:44 +05:30
vijay gopal chilkuri	dfd1b01cbd	Testing include of n2 file. #22	2021-07-06 20:58:11 +05:30
vijay gopal chilkuri	5d17992339	Removed n2 header from jastrow tests. #22	2021-07-06 20:55:15 +05:30
vijay gopal chilkuri	a94c6a598a	Fixed issue with tests header. Reinstated Jastrow tests. #22	2021-07-06 20:37:08 +05:30
vijay gopal chilkuri	9b55720fa0	Removed jastrow tests for checking github ci. #22	2021-07-06 20:05:03 +05:30
vijay gopal chilkuri	4c20982d6f	Fixed memory lead in malloc caught by valgrind. #22	2021-07-06 19:49:22 +05:30
vijay gopal chilkuri	9df44ee026	Finished factor_en_deriv_e. #22	2021-07-06 18:57:14 +05:30
vijay gopal chilkuri	b0f4069c5b	Removed asserts for checking github build. #22	2021-07-06 17:13:39 +05:30
vijay gopal chilkuri	a5a1e6dc2f	Fixed unused variables warning. #22	2021-07-06 17:12:31 +05:30
vijay gopal chilkuri	0f761ae86c	Working on factor_en_deriv_e. #22	2021-07-06 16:20:17 +05:30
vijay gopal chilkuri	7c226d0a99	Finished factor_en. #22	2021-07-06 15:51:51 +05:30
vijay gopal chilkuri	0df816c0ba	Finished ee_deriv_e. #20	2021-07-06 12:57:14 +05:30
vijay gopal chilkuri	c9decf482f	Working on factor_ee_deriv_e. #22	2021-07-05 22:58:04 +05:30
vijay	9b5c14b284	Merge branch 'master' into jastrow_vj	2021-07-05 18:34:38 +05:30
vijay gopal chilkuri	360587ef36	Factor ee implemented. #22	2021-07-05 18:32:05 +05:30
vijay gopal chilkuri	ad824d0f71	Renamed test file to n2 and fixed a few bugs. #162	2021-07-05 14:37:09 +05:30
Anthony Scemama	04ed140e85	Added missing Fortran interfaces	2021-06-27 15:48:46 +02:00
Anthony Scemama	f005f587e7	Error in FOrtran interface fixed	2021-06-25 17:37:45 +02:00
vijay gopal chilkuri	931d364b1d	Jastrow specific test b2.h header added. #22	2021-06-25 11:54:53 +05:30
vijay gopal chilkuri	32c0e7c723	Added function to compute asymmetric factor. #22	2021-06-25 08:54:50 +05:30
vijay gopal chilkuri	7bac20bfae	Check if electron is provided in provide shell vgl.	2021-06-25 07:48:54 +05:30
vijay gopal chilkuri	97ad53fd76	Added public get and set functions. #22	2021-06-25 07:48:08 +05:30
vijay gopal chilkuri	01516c84c5	Added checking providers for electron and nucleus distance. #22	2021-06-24 17:32:42 +05:30
vijay gopal chilkuri	de65455eee	moved the provided function. #22	2021-06-24 17:26:24 +05:30
vijay gopal chilkuri	06ad700b29	Started work on finalizing Jastrow. #22	2021-06-24 17:09:39 +05:30
vijay gopal chilkuri	d487b5365f	Implemented setters and getters. #22	2021-06-24 17:05:16 +05:30
vijay	88977ea349	Merge branch 'master' into jastrow_vj	2021-06-24 14:46:47 +05:30
vijay gopal chilkuri	04de6a5b52	Fixed typos and bugs. #22	2021-06-24 14:44:43 +05:30
vijay gopal chilkuri	c945514e56	Added all the required tables and data for Jastrow. #22	2021-06-24 14:42:33 +05:30
Anthony Scemama	bd86faf1a6	Merge branch 'master' of github.com:TREX-CoE/qmckl	2021-06-24 00:18:24 +02:00
Anthony Scemama	616815b9b4	comment	2021-06-24 00:18:19 +02:00
Anthony Scemama	2627368c54	Added Fortran interfaces	2021-06-23 23:58:28 +02:00
vijay gopal chilkuri	7593bf7436	Added jastrow header to context. #22	2021-06-23 17:56:01 +05:30
vijay gopal chilkuri	5461d75161	Added jastrow context. #22	2021-06-23 17:27:01 +05:30
vijay gopal chilkuri	25b30382dc	Modified library function. #20	2021-06-23 15:08:38 +05:30
vijay gopal chilkuri	b63f28ee72	Working on context.	2021-06-23 14:25:59 +05:30
vijay gopal chilkuri	fe0d51b968	Started working on Jastrow. #20	2021-06-23 12:18:43 +05:30
vijay gopal chilkuri	a0087ee4f2	Merge branch 'rescaled_deriv_vj' into chameleon_build_vj	2021-06-23 11:31:07 +05:30
vijay gopal chilkuri	5a9f6da803	Renamed nucleus_kappa to rescale_factor_kappa after merge. #17	2021-06-23 11:22:02 +05:30
vijay	4c3479d1bd	Merge branch 'master' into rescaled_deriv_vj	2021-06-23 06:10:50 +05:30
Anthony Scemama	6b2c188475	Computation of shells	2021-06-22 23:33:09 +02:00
Anthony Scemama	f8cb4d5ec4	Merge branch 'master' into rescaled_deriv_vj	2021-06-22 22:45:13 +02:00