vijay
3f4ace0425
Merge branch 'master' into sherman-morrison-woodbury
2021-07-23 15:08:31 +02:00
Pablo de Oliveira Castro
e5806e676b
Make sure qmckl.h can be imported from C++ ( #26 )
...
When qmckl.h is included in a C++ file wrap the definitions in
an extern "C" block to avoid mangling.
2021-07-23 09:02:25 +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
vijay gopal chilkuri
6b847d6dd3
Everything comipiles smoothly. Fixed link issue. #25
2021-07-20 16:58:38 +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
vijay gopal chilkuri
dce8cad154
Modified autogen functions to incorporate unsigned. #25
2021-07-19 18:24:19 +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
e39a27db08
Merge pull request #23 from v1j4y/jastrow_vj
...
Jastrow Factor
2021-07-08 08:57:48 +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
704fddc7a5
Merge branch 'master' of github.com:TREX-CoE/qmckl
2021-07-08 01:25:17 +02:00
3ac753cc0a
Debugging AOs
2021-07-08 01:25:09 +02:00
