|
|
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 |
|
vijay gopal chilkuri
|
79077f3a06
|
Fixed indent in configure.ac. #20
|
2021-06-22 20:31:37 +05:30 |
|
vijay gopal chilkuri
|
20a73f27c7
|
Modify readme 2. #20
|
2021-06-22 20:27:30 +05:30 |
|
vijay gopal chilkuri
|
5b68b96b73
|
Modify readme. #20
|
2021-06-22 19:59:05 +05:30 |
|
vijay gopal chilkuri
|
2a0469eb01
|
Update README.md to reflect installation with chameleon. #20
|
2021-06-22 19:54:55 +05:30 |
|
vijay gopal chilkuri
|
4430414dc9
|
Begin inclusion of chameleon in qmckl. #20
|
2021-06-22 19:52:11 +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 |
|
|
|
e192c7329c
|
Merge branch 'master' of github.com:TREX-CoE/qmckl
|
2021-06-21 11:21:34 +02:00 |
|
|
|
ddeb5f82f4
|
Update README.md
|
2021-06-21 11:20:34 +02:00 |
|
|
|
50c42b2106
|
Killed 'main' branch
|
2021-06-21 11:19:24 +02:00 |
|
Pablo de Oliveira Castro
|
599afb0e41
|
Fix broken documentation link
|
2021-06-21 11:18:52 +02:00 |
|
|
|
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 |
|
|
|
eb09d47bc0
|
Fixing Actions
|
2021-06-03 01:50:51 +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 |
|
vijay gopal chilkuri
|
e802e8d8f2
|
Added en_distance_rescaled derivatives vs e. #17
|
2021-06-01 13:43:13 +05:30 |
|
vijay gopal chilkuri
|
b2995f3073
|
Fixed typo in org block header. #17
|
2021-06-01 13:27:38 +05:30 |
|
vijay gopal chilkuri
|
cb70c1f568
|
Created a function to provide the derivative functions along with Doc. #17
|
2021-06-01 13:01:14 +05:30 |
|
vijay gopal chilkuri
|
55d749f5c6
|
First a function to take the derivative vs e coords. #17
|
2021-06-01 13:00:26 +05:30 |
|
vijay gopal chilkuri
|
59f284d765
|
Added variables and doc for derivatives of ee_distance_rescaled. #17
|
2021-06-01 10:31:26 +05:30 |
|
|
|
d29f3a039b
|
Merge pull request #16 from v1j4y/rescaled_vj
Rescaled Distances
|
2021-05-26 11:41:13 +02:00 |
|
vijay gopal chilkuri
|
86634c373e
|
Changed doc for rescaled distances. #15
|
2021-05-26 14:22:52 +05:30 |
|
vijay gopal chilkuri
|
7924600602
|
Extended error arg list to 20 and restored nuclear charge test. #15
|
2021-05-26 14:21:11 +05:30 |
|
vijay gopal chilkuri
|
937d7aa9eb
|
Merge branch 'rescaled_vj' of https://github.com/v1j4y/qmckl into rescaled_vj
|
2021-05-26 14:09:44 +05:30 |
|
vijay gopal chilkuri
|
1208ddd73b
|
Added checks for LDB and LDC in qmckl_distance. #15
|
2021-05-26 14:08:09 +05:30 |
|
|
|
440c7317e9
|
Merge branch 'master' into rescaled_vj
|
2021-05-26 10:03:59 +02:00 |
|
