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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
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
|
1bbded3153
|
Added doc for en distances. #17
|
2021-06-22 18:28:42 +05:30 |
|
vijay gopal chilkuri
|
fc8cb4a5a8
|
Added proper tests for ee and en rescaled distances. #17
|
2021-06-22 18:26:05 +05:30 |
|
|
|
0db9c6009d
|
Ideas for improvement
|
2021-06-14 12:53:38 +02:00 |
|
|
|
4bcb9b980c
|
Implemented AO primitives
|
2021-06-10 23:54:39 +02:00 |
|
|
|
4ae5517641
|
Working on AOs
|
2021-06-10 00:10:19 +02:00 |
|
|
|
8090edc771
|
Fix AO tests
|
2021-06-03 22:34:23 +02:00 |
|
|
|
58cd3f009d
|
Added test data for ch3clbrf
|
2021-06-03 18:26:00 +02:00 |
|
|
|
d88ade486b
|
Clean cppcheck
|
2021-06-03 01:48:26 +02:00 |
|
|
|
36293d892e
|
Clean configure
|
2021-06-03 01:32:50 +02:00 |
|
vijay gopal chilkuri
|
45670c83d6
|
Improved doc. #17
|
2021-06-01 13:45:09 +05:30 |
|
