Pablo de Oliveira Castro
|
599afb0e41
|
Fix broken documentation link
|
2021-06-21 11:18:52 +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 |
|
|
|
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 |
|
|
|
20a5ec4cc3
|
Fix error on MacOS
|
2021-05-13 00:02:13 +02:00 |
|
|
|
b7a0f608c8
|
removed malloc.h
|
2021-05-12 23:57:40 +02:00 |
|
|
|
e65fa310d3
|
removed malloc.h
|
2021-05-12 23:51:59 +02:00 |
|
|
|
bf11388be8
|
Remove MacOS from CI
|
2021-05-12 23:41:43 +02:00 |
|
|
|
f69897f9f6
|
Fixing MacOS
|
2021-05-12 23:39:55 +02:00 |
|
|
|
8636aaf67c
|
Fixing MacOS
|
2021-05-12 23:38:12 +02:00 |
|
|
|
808e3f1ec3
|
Fixing MacOS
|
2021-05-12 23:33:10 +02:00 |
|
|
|
6a36bd1043
|
Fixing MacOS
|
2021-05-12 23:30:46 +02:00 |
|
|
|
df329a4673
|
Fix CI
|
2021-05-12 23:23:42 +02:00 |
|
|
|
60875bf3fa
|
Fix dist
|
2021-05-12 23:18:22 +02:00 |
|
|
|
0ae0f68d01
|
Python script to build makefiles
|
2021-05-12 23:16:09 +02:00 |
|
|
|
7b7c8242bd
|
Fix CI
|
2021-05-12 13:36:25 +02:00 |
|
|
|
0fdaea77c9
|
Fix CI
|
2021-05-12 13:35:38 +02:00 |
|
