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mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-12-22 20:36:01 +01:00
Commit Graph

389 Commits

Author SHA1 Message Date
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
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
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
1208ddd73b Added checks for LDB and LDC in qmckl_distance. #15 2021-05-26 14:08:09 +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
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
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
b7a0f608c8 removed malloc.h 2021-05-12 23:57:40 +02:00
e65fa310d3 removed malloc.h 2021-05-12 23:51:59 +02:00
5c40916bf3 Fixed module depend 2021-05-12 01:51:26 +02:00
4adcfa1df4 Complete build OK 2021-05-12 00:22:51 +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
90474fee2d parallel tangle OK 2021-05-11 12:34:12 +02:00
c61556ef77 Working on automake 2021-05-11 11:45:49 +02:00