vijay gopal chilkuri
|
acf2dc217e
|
Checking tests. #22
|
2021-07-07 20:22:51 +05:30 |
|
vijay gopal chilkuri
|
1fb5615035
|
Commented some tests. #22
|
2021-07-07 20:17:45 +05:30 |
|
vijay gopal chilkuri
|
21937c1e36
|
Activated all tests. #22
|
2021-07-07 19:56:58 +05:30 |
|
vijay gopal chilkuri
|
9d46ed28c5
|
Activated tests 1. #22
|
2021-07-07 19:46:18 +05:30 |
|
vijay gopal chilkuri
|
48436607d6
|
Activated header. #22
|
2021-07-07 19:42:07 +05:30 |
|
vijay gopal chilkuri
|
852e12ce91
|
Fixed names of argument lists. #22
|
2021-07-07 19:37:58 +05:30 |
|
vijay gopal chilkuri
|
56eae6d0ea
|
Fix for kind in call to iand. #22
|
2021-07-07 19:22:15 +05:30 |
|
vijay gopal chilkuri
|
b4c7a8b0ac
|
Removed jastrow tests for debugging github ci. #22
|
2021-07-07 19:18:11 +05:30 |
|
vijay gopal chilkuri
|
1b74243155
|
Done with factor_een_deriv_e. Needs testing. #22
|
2021-07-07 18:08:56 +05:30 |
|
vijay gopal chilkuri
|
9b697278d7
|
Added derivatives of rescale_een_e and rescale_een_n. #22
|
2021-07-07 17:49:03 +05:30 |
|
vijay gopal chilkuri
|
55ac5b3787
|
Added factor_een. #22
|
2021-07-07 14:06:18 +05:30 |
|
vijay gopal chilkuri
|
e0a291d4a7
|
Finalizing things before factor_een. #22
|
2021-07-07 13:40:28 +05:30 |
|
vijay gopal chilkuri
|
b6bb9be359
|
Finished een_rescale_n. #22
|
2021-07-07 12:40:23 +05:30 |
|
vijay gopal chilkuri
|
a7c1fe526e
|
Working on factor_een. #22
|
2021-07-07 11:23:04 +05:30 |
|
vijay gopal chilkuri
|
2af6e36252
|
Reinstated all tests. #22
|
2021-07-06 21:29:42 +05:30 |
|
vijay gopal chilkuri
|
2055cc59be
|
Reinstated some tests. #22
|
2021-07-06 21:24:44 +05:30 |
|
vijay gopal chilkuri
|
dfd1b01cbd
|
Testing include of n2 file. #22
|
2021-07-06 20:58:11 +05:30 |
|
vijay gopal chilkuri
|
5d17992339
|
Removed n2 header from jastrow tests. #22
|
2021-07-06 20:55:15 +05:30 |
|
vijay gopal chilkuri
|
a94c6a598a
|
Fixed issue with tests header. Reinstated Jastrow tests. #22
|
2021-07-06 20:37:08 +05:30 |
|
vijay gopal chilkuri
|
9b55720fa0
|
Removed jastrow tests for checking github ci. #22
|
2021-07-06 20:05:03 +05:30 |
|
vijay gopal chilkuri
|
4c20982d6f
|
Fixed memory lead in malloc caught by valgrind. #22
|
2021-07-06 19:49:22 +05:30 |
|
vijay gopal chilkuri
|
9df44ee026
|
Finished factor_en_deriv_e. #22
|
2021-07-06 18:57:14 +05:30 |
|
vijay gopal chilkuri
|
b0f4069c5b
|
Removed asserts for checking github build. #22
|
2021-07-06 17:13:39 +05:30 |
|
vijay gopal chilkuri
|
a5a1e6dc2f
|
Fixed unused variables warning. #22
|
2021-07-06 17:12:31 +05:30 |
|
vijay gopal chilkuri
|
0f761ae86c
|
Working on factor_en_deriv_e. #22
|
2021-07-06 16:20:17 +05:30 |
|
vijay gopal chilkuri
|
7c226d0a99
|
Finished factor_en. #22
|
2021-07-06 15:51:51 +05:30 |
|
vijay gopal chilkuri
|
0df816c0ba
|
Finished ee_deriv_e. #20
|
2021-07-06 12:57:14 +05:30 |
|
vijay gopal chilkuri
|
c9decf482f
|
Working on factor_ee_deriv_e. #22
|
2021-07-05 22:58:04 +05:30 |
|
vijay
|
9b5c14b284
|
Merge branch 'master' into jastrow_vj
|
2021-07-05 18:34:38 +05:30 |
|
vijay gopal chilkuri
|
360587ef36
|
Factor ee implemented. #22
|
2021-07-05 18:32:05 +05:30 |
|
vijay gopal chilkuri
|
ad824d0f71
|
Renamed test file to n2 and fixed a few bugs. #162
|
2021-07-05 14:37:09 +05:30 |
|
|
|
f9219ad204
|
Added fortran interfaces
|
2021-07-04 15:19:57 +02:00 |
|
|
|
04ed140e85
|
Added missing Fortran interfaces
|
2021-06-27 15:48:46 +02:00 |
|
|
|
f005f587e7
|
Error in FOrtran interface fixed
|
2021-06-25 17:37:45 +02:00 |
|
vijay gopal chilkuri
|
931d364b1d
|
Jastrow specific test b2.h header added. #22
|
2021-06-25 11:54:53 +05:30 |
|
vijay gopal chilkuri
|
32c0e7c723
|
Added function to compute asymmetric factor. #22
|
2021-06-25 08:54:50 +05:30 |
|
vijay gopal chilkuri
|
7bac20bfae
|
Check if electron is provided in provide shell vgl.
|
2021-06-25 07:48:54 +05:30 |
|
vijay gopal chilkuri
|
97ad53fd76
|
Added public get and set functions. #22
|
2021-06-25 07:48:08 +05:30 |
|
vijay gopal chilkuri
|
01516c84c5
|
Added checking providers for electron and nucleus distance. #22
|
2021-06-24 17:32:42 +05:30 |
|
vijay gopal chilkuri
|
de65455eee
|
moved the provided function. #22
|
2021-06-24 17:26:24 +05:30 |
|
vijay gopal chilkuri
|
06ad700b29
|
Started work on finalizing Jastrow. #22
|
2021-06-24 17:09:39 +05:30 |
|
vijay gopal chilkuri
|
d487b5365f
|
Implemented setters and getters. #22
|
2021-06-24 17:05:16 +05:30 |
|
vijay
|
88977ea349
|
Merge branch 'master' into jastrow_vj
|
2021-06-24 14:46:47 +05:30 |
|
vijay gopal chilkuri
|
04de6a5b52
|
Fixed typos and bugs. #22
|
2021-06-24 14:44:43 +05:30 |
|
vijay gopal chilkuri
|
c945514e56
|
Added all the required tables and data for Jastrow. #22
|
2021-06-24 14:42:33 +05:30 |
|
|
|
bd86faf1a6
|
Merge branch 'master' of github.com:TREX-CoE/qmckl
|
2021-06-24 00:18:24 +02:00 |
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|
|
616815b9b4
|
comment
|
2021-06-24 00:18:19 +02:00 |
|
|
|
2627368c54
|
Added Fortran interfaces
|
2021-06-23 23:58:28 +02:00 |
|
vijay gopal chilkuri
|
7593bf7436
|
Added jastrow header to context. #22
|
2021-06-23 17:56:01 +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 |
|
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
|
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 |
|
|
|
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 |
|
|
|
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 |
|
