Francois Coppens
0e4ea1f81b
Fixed tests. Everything compiles successfully and passes all tests. #25
2021-07-27 06:59:44 +02:00
Francois Coppens
41be86fe59
Removed dependency on qmckl_threshhold() and the accompanying preprocessor definition. The break-down threshold now has to be passed explicitly as a function argument. #25
2021-07-26 17:41:21 +02:00
Francois Coppens
decd977fff
Added mixed kernel with Woodbury 3x3 and update splitting. #25
2021-07-26 12:19:29 +02:00
vijay gopal chilkuri
d2eb9f5a5d
Added interfaces and fortran versions and fixed return for smw2s. #25
2021-07-23 19:58:24 +02:00
Francois Coppens
159fb149a4
Added Woobury 3x3, 2x2 and Sherman-Morrison-Splitting mixed kernels. Compiles fine but test still fail. #25
2021-07-23 18:28:25 +02:00
vijay gopal chilkuri
90b6333560
Splitting tests bug fix. #25
2021-07-22 18:20:20 +02:00
Francois Coppens
e1b325ab18
Added Sherman-Morrison with update splitting. For now the headers for qmckl_slagel_splitting_c and qmckl_sherman_morrison_splitting_c are not generated. #25
2021-07-22 18:05:39 +02:00
Francois Coppens
c6d00d5c5b
Added and tested Woodbury 3x3 kernel to QMCkl.
...
Residual = wb3 14 9.92936e-07 1.90518e-11
ok -- cycle 14
Residual = qmckl_wb3 14 9.92936e-07 1.90518e-11
ok -- cycle 14. #25
2021-07-22 11:41:47 +02:00
vijay gopal chilkuri
fdb8f5d50a
changed unsigned int to uint64_t for consistency. #25
2021-07-22 09:59:02 +02:00
vijay gopal chilkuri
83dbab7f6b
Try not to export org-mode lisp stuff. #25
2021-07-21 17:56:04 +02:00
vijay gopal chilkuri
081e27dd92
Bug fix in tests. #25
2021-07-21 17:42:48 +02:00
Francois Coppens
11eee81f84
- Added Woodbury 2x2 to org-mode file. QMCkl compiles but the testsuite fails with a segementation fault. #25
2021-07-21 17:31:25 +02:00
vijay gopal chilkuri
04d2ec2d70
Added an example usage of qmckl_sherman_morrison function as a test. #25
2021-07-20 19:34:51 +02:00
Francois Coppens
7b2a8caeab
- Added documentation to helper functions
...
- Removed redundant #include qmckl.h
- Commented out the #ifdef DEBUG ... #endif blocks
- Changed Sherman-Morrison break-down check to use qmckl_exit_code qmckl_sherman_morrison_threshold double* const thresh ). #25
2021-07-20 12:09:43 +02:00
Francois Coppens
f325f4feda
- Replaced <cmath> with <math.h> and std::fabs() with fabs().
...
- Changed return values 'true' and 'false' to `QMCKL_SUCCESS` and `QMCKL_FAILURE`.
- Commented out the '#ifdef DEBUG ... #endif' blocks because debug messages are not implemented yet. #25
2021-07-20 11:40:27 +02:00
Francois Coppens
80c9a2291c
Replaced <cmath> with <math.h> and std::fabs() with fabs() to be C-complient. #25
2021-07-20 11:15:33 +02:00
vijay gopal chilkuri
dcb4816941
Added threshold function. Tests still dont compile. #25
2021-07-20 10:51:21 +02:00
vijay gopal chilkuri
6e047046f4
Get the sherman morrison to compile. Tests still dont compile. #25
2021-07-19 18:25:10 +02:00
Francois Coppens
7849f510f4
Started integration of naive Sherman-Morrison in the org-mode file. #25
2021-07-19 17:39:01 +02:00
Francois Coppens
81f5696950
Changed internal functions to static functions. Changed function names to conform with QMCkl naming conventions. Removed irrelevant debug output. qmckl_sherman_morrison() now returns false if the denominator is too close to 0 and true if it is ok. #25
2021-07-19 16:15:28 +02:00
vijay gopal chilkuri
4e31dc4ac4
Added Tests block and set the noexport tags. #25
2021-07-19 17:34:47 +05:30
vijay gopal chilkuri
897eb3f34e
Added call to generate_f_interface in template. #25
2021-07-19 17:31:34 +05:30
vijay gopal chilkuri
6c2866967d
Added call to generate_c_interface in template. #25
2021-07-19 17:31:11 +05:30
vijay gopal chilkuri
36e414aacd
Added call to generate_c_header to template. #25
2021-07-19 17:30:10 +05:30
vijay gopal chilkuri
b0fd86db40
Added missing org file. #25
2021-07-19 15:31:07 +05:30
vijay gopal chilkuri
269f8d33d2
Added template org file for Francois. #25
2021-07-19 15:29:32 +05:30
Francois Coppens
f873b36213
First stage of QMCkl integration of Sherman-Morrison-Woodbury kernels.
2021-07-19 09:55:58 +02:00
c8cad59922
Added Fortran interfaces
2021-07-19 09:26:05 +02:00
cdf92e2464
Added AO_factor to AOs
2021-07-13 09:54:43 +02:00
75a93d12c6
Added AO polynomials
2021-07-12 15:04:21 +02:00
fba34e4982
Addd AO functions
2021-07-09 00:45:17 +02:00
e8a5103c92
Changed order of indices in AOs
2021-07-08 19:25:15 +02:00
vijay gopal chilkuri
af978e1b03
Everything good. Ready for merge. #22
2021-07-08 12:22:28 +05:30
vijay gopal chilkuri
45bc54d0f9
Reinstated tests for een_rescaled_n. #22
2021-07-08 12:11:26 +05:30
vijay gopal chilkuri
bcba93ee7e
Reinstated tests for een_rescaled_e. #22
2021-07-08 12:09:22 +05:30
vijay gopal chilkuri
c8aef0d9ac
Reinstated tests for factor_en_deriv_e. #22
2021-07-08 12:07:13 +05:30
vijay gopal chilkuri
2cd5a31cba
Fixed bug in type_nucl_vector dim. #22
2021-07-08 12:03:42 +05:30
vijay gopal chilkuri
672f0e771c
Fixed bug in factor_en. #22
2021-07-08 11:58:46 +05:30
vijay gopal chilkuri
be341f3afd
Reinstated tests for factor_en. #22
2021-07-08 11:53:13 +05:30
vijay gopal chilkuri
0575638e5b
Reinstate tests for factor_ee_deriv_e. #22
2021-07-08 11:49:52 +05:30
vijay gopal chilkuri
0342449621
Reinstate tests for factor_ee. #22
2021-07-08 11:41:32 +05:30
vijay gopal chilkuri
371b943aac
Fixed some bugs in aord_vector dims. #22
2021-07-08 11:36:47 +05:30
vijay gopal chilkuri
dcff0cf4b4
Fixed bug in bord_vector dimension. #22
2021-07-08 11:30:07 +05:30
vijay gopal chilkuri
1821089880
Testing IX. #22
2021-07-08 11:10:10 +05:30
vijay gopal chilkuri
c838dabe3c
Fix for type_nucl_vector. #22
2021-07-08 10:59:24 +05:30
vijay gopal chilkuri
b1d63752fb
Fixed some warnings. #22
2021-07-08 10:40:24 +05:30
vijay gopal chilkuri
751d918147
Fixed size_t to int64_t. #22
2021-07-08 10:28:15 +05:30
vijay
cf9c3c0e3d
Merge branch 'master' into jastrow_vj
2021-07-08 10:10:13 +05:30
3ac753cc0a
Debugging AOs
2021-07-08 01:25:09 +02:00
vijay gopal chilkuri
0383b29b88
Testing - VIII. #22
2021-07-07 22:09:08 +05:30
vijay gopal chilkuri
a09c29eb64
Testing - VII. #22
2021-07-07 22:02:27 +05:30
vijay gopal chilkuri
0391efe5b8
Testing - VI. #22
2021-07-07 21:04:33 +05:30
vijay gopal chilkuri
c4b60c25f6
Testing - V. #22
2021-07-07 20:55:46 +05:30
vijay gopal chilkuri
e821fab575
Testing - IV. #22
2021-07-07 20:53:10 +05:30
vijay gopal chilkuri
49a3b3d414
Testing - III. #22
2021-07-07 20:48:49 +05:30
vijay gopal chilkuri
478ce7cc38
Testing - II. #22
2021-07-07 20:45:55 +05:30
vijay gopal chilkuri
22c8f01bab
Testing. #22
2021-07-07 20:41:25 +05:30
vijay gopal chilkuri
dce0d9373e
Part 1 test. #22
2021-07-07 20:30:19 +05:30
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
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
