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 |
|
vijay gopal chilkuri
|
43197f390a
|
Changed variable kappa etc to rescaled_factor_kappa. #15
|
2021-05-26 13:32:48 +05:30 |
|
|
|
80c218f0aa
|
Typo
|
2021-05-26 10:02:23 +02:00 |
|
|
|
388fd1974f
|
Update README
|
2021-05-26 10:01:33 +02:00 |
|
vijay gopal chilkuri
|
2e955f230d
|
Fixed distances_rescaled. #15
|
2021-05-26 13:19:31 +05:30 |
|
vijay gopal chilkuri
|
7f9117434d
|
Finished adding all rescaled distances. Need to add tests. #15
|
2021-05-26 13:03:54 +05:30 |
|
vijay gopal chilkuri
|
c02d8871d8
|
Function to calculate rescaled distances for elec-nucl. #15
|
2021-05-26 12:52:28 +05:30 |
|
vijay gopal chilkuri
|
ef51934c7c
|
Added kappa (distance rescale factor) to electron and nucleus structs along with tests. #15
|
2021-05-26 11:59:03 +05:30 |
|
vijay gopal chilkuri
|
f416799623
|
Completed tests for qmckl_error and added expression for rescaled distances. #15
|
2021-05-26 09:36:38 +05:30 |
|
vijay gopal chilkuri
|
e3a08947bd
|
Working on rescaled distances. #15
|
2021-05-25 17:48:25 +05:30 |
|
vijay gopal chilkuri
|
8fc3aa9330
|
Added test for qmckl_set_error and qmckl_get_error. #15
|
2021-05-25 17:16:21 +05:30 |
|
vijay gopal chilkuri
|
7c7a166bb8
|
Added test for qmckl_est_error. #15
|
2021-05-25 13:34:33 +05:30 |
|
vijay gopal chilkuri
|
97e74c6c3f
|
Working on tests for QMCKL_ERROR. #15
|
2021-05-25 13:29:37 +05:30 |
|
vijay gopal chilkuri
|
9479ec51ff
|
Fixed typo in qmckl.org and added a rule to use Python3 in init.el. #15
|
2021-05-25 13:07:24 +05:30 |
|
vijay gopal chilkuri
|
42def4a977
|
Changed install instructions in README and README.md. #15
|
2021-05-25 09:00:12 +05:30 |
|
vijay gopal chilkuri
|
d87621c391
|
Revert "Changed install instructions in README and README.md. #15"
This reverts commit d450a9b77f.
|
2021-05-25 08:58:45 +05:30 |
|
vijay gopal chilkuri
|
d450a9b77f
|
Changed install instructions in README and README.md. #15
|
2021-05-25 08:56:53 +05:30 |
|
|
|
2bbef647f5
|
No bugs with Clang static analyzer
|
2021-05-19 22:49:32 +02:00 |
|
|
|
bbb6fac5db
|
Added cppcheck
|
2021-05-19 01:49:41 +02:00 |
|
|
|
16595f898b
|
Fixed Makefile
|
2021-05-19 01:35:34 +02:00 |
|
|
|
1504330500
|
Added 'N' and 'T' in coord
|
2021-05-19 00:28:56 +02:00 |
|
|
|
d78890e31b
|
Added eN distances
|
2021-05-18 12:32:28 +02:00 |
|
|
|
f2b109e14b
|
Added nucleus
|
2021-05-16 01:31:08 +02:00 |
|
|
|
0fea378698
|
Improve electron module
|
2021-05-15 23:19:13 +02:00 |
|
