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
