|
|
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
|
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 |
|
|
|
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 |
|
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
|
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 |
|
vijay gopal chilkuri
|
43197f390a
|
Changed variable kappa etc to rescaled_factor_kappa. #15
|
2021-05-26 13:32:48 +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 |
|
|
|
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 |
|
|
|
ee9e3c5b55
|
Removed need for munit
|
2021-05-11 16:47:22 +02:00 |
|
|
|
d4711206f0
|
Introduced qmckl.h in org files
|
2021-05-11 13:57:23 +02:00 |
|
|
|
c61556ef77
|
Working on automake
|
2021-05-11 11:45:49 +02:00 |
|
