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mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-12-23 04:44:03 +01:00
Commit Graph

407 Commits

Author SHA1 Message Date
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
f9219ad204 Added fortran interfaces 2021-07-04 15:19:57 +02:00
04ed140e85 Added missing Fortran interfaces 2021-06-27 15:48:46 +02:00
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
bd86faf1a6 Merge branch 'master' of github.com:TREX-CoE/qmckl 2021-06-24 00:18:24 +02:00
616815b9b4 comment 2021-06-24 00:18:19 +02:00
e329d0a125 Merge branch 'master' of github.com:TREX-CoE/qmckl 2021-06-23 23:59:47 +02:00
2627368c54 Added Fortran interfaces 2021-06-23 23:58:28 +02:00
569b78666e Added Fortran interfaces 2021-06-23 23:44:20 +02:00
vijay
938f362094
Merge branch 'master' into jastrow_vj 2021-06-23 18:19:59 +05:30
vijay gopal chilkuri
7593bf7436 Added jastrow header to context. #22 2021-06-23 17:56:01 +05:30
vijay gopal chilkuri
8d9c02c05c Removed chameleon from header. #22 2021-06-23 17:34:37 +05:30
vijay gopal chilkuri
062a1b8b55 Removed advanced chameleon configure options in this user friendly build. #22 2021-06-23 17:29:39 +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
efd32bcfe8
Merge pull request #18 from v1j4y/rescaled_deriv_vj
Derivatives for two body Jastrow
2021-06-23 09:10:16 +02:00
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
6b2c188475 Computation of shells 2021-06-22 23:33:09 +02:00
f8cb4d5ec4
Merge branch 'master' into rescaled_deriv_vj 2021-06-22 22:45:13 +02:00
vijay gopal chilkuri
2ef767faaf Fixed format in context definition for electrons. #17 2021-06-22 21:05:18 +05:30
vijay gopal chilkuri
4d7e334da7 Fixed format in context definition for electrons. #20 2021-06-22 21:03:39 +05:30
vijay gopal chilkuri
440ac2b752 Added CFLAGS and CPPFLAGS for Chameleon. #20 2021-06-22 20:44:51 +05:30
vijay gopal chilkuri
856adafb16 Added chameleon usage indication in configure output. #20 2021-06-22 20:38:29 +05:30