Francois Coppens
2536c59432
Pass extra LDS parameter to allow for rectangular Slater matrices.
2021-10-29 16:32:12 +02:00
Francois Coppens
65974c50aa
Added determinant to Fortran interface
2021-10-29 16:31:54 +02:00
f8e80b2113
Remove unused variables
2021-10-14 18:54:48 +02:00
Pablo de Oliveira Castro
9c2d01b33d
Typo in orgmode table
2021-10-13 13:19:35 +02:00
Pablo Oliveira
1859a2b6d7
Fix indentation
2021-10-13 12:03:18 +02:00
Pablo Oliveira
4f2e8b6d8e
Update determinant in the SM+WB splitting versions
2021-10-13 11:55:20 +02:00
Pablo Oliveira
9ca88679f9
Update determinant in Woodbury 3x3
2021-10-13 10:51:42 +02:00
Pablo Oliveira
94e9b13963
Update determinant in Woodbury 2x2 and fix tests
2021-10-13 10:45:54 +02:00
Pablo Oliveira
b05390a273
Update determinant in qmckl_sherman_morrison
2021-10-13 10:31:24 +02:00
Francois Coppens
cd978e31d7
Repeated fixes for the rest of the kernels.
...
- Context no longer corrupted due to inconsistent interface
- No longer any need for manual explicit trailing underscore in the function names of the C-source to compensate for the unnecessary C-interface in fortran.
- All tests pass.
2021-10-09 22:23:12 +02:00
Francois Coppens
6437591b66
Fixed
...
- context (and other variables) passing between C-C. Can now passed by value.
- removed unnecessary Fortran C-interface; trailing underscore in C-function no longer necessary
- renamed C-function and Fortran-interface to C-function from qmckl_sherman_morrison_c_/qmckl_sherman_morrison to qmckl_sherman_morrison/qmckl_sherman_morrison
- removed unneccesary artificial pointer variables in qmckl_sherman_morrison and pass them by value.
2021-10-08 18:03:11 +02:00
af54e7a7dc
Checking context in SM
2021-10-06 23:44:06 +02:00
Francois Coppens
0a179be8f3
- Regularised function declarations argument syntax.
...
- Added asserts in test to check for NULL pointers.
2021-09-18 18:07:05 +02:00
Francois Coppens
908e52b855
All Fortran interfaces to C/C++ added and tested. Library and tests compile smoothly.
2021-09-16 17:24:19 +02:00
Francois Coppens
c9e6bcdab1
Almost done with fixing interfaces.
2021-09-16 13:44:12 +02:00
Francois Coppens
51bddd0864
- Added Fortran- and C-interface blocks in Naive Sherman Morrison section.
...
- Changed the name qmckl_sherman_morrison_c to qmckl_sherman_morrison_c_ to compensate for added '_' by Fortran compiler.
2021-09-15 10:52:00 +02:00
Francois Coppens
37a408c9dd
Add fortran interface
2021-09-14 15:08:26 +02:00
v1j4y
65a9b79b7c
Added Properties for interface auto generation.
2021-09-14 12:13:17 +02:00
Francois Coppens
36f930b8f7
- Removed AM_FCFLAGS = -fno-underscoring from Makefile.am again.
...
- Removed all Fortran code from the org/qmckl_sherman_morrison_woodbury.org file to prevent the appearance of *_ symbol names in libqmckl.so due to the use of Fortran compiler.
- Removed all compiler warings due to imlpicit call to fabs() by including math.h
- Removed all the cppcheck warnings of unsused variables by casting return-value function calls to void when the return value is not used. #25
2021-09-10 17:29:40 +02:00
Francois Coppens
37d5ff61ff
- Updated Perfomance recommendations, did some rewriting of parts of the text and removed more typos.
2021-09-07 12:22:39 +02:00
Francois Coppens
78c574af49
Improved documentation and Requirements sections.
2021-09-07 11:22:54 +02:00
Francois Coppens
dcd6428c50
* Moved Helper functions to the end
...
* Typo fixed
2021-09-07 09:28:36 +02:00
Francois Coppens
ef04e3df9b
Added realistic tests to all kernels. Everything compiles fine.
2021-09-05 11:22:41 +02:00
Francois Coppens
435628a5d0
Finished first draft of the documentation
2021-09-02 17:56:42 +02:00
Francois Coppens
abb3461893
Put info in the wrong place.
2021-09-01 16:10:59 +02:00
Francois Coppens
bbd20ce87a
More documentation added.
2021-09-01 16:06:51 +02:00
Francois Coppens
9e58ab4bb9
Started adding anf polishing documentation.
2021-09-01 15:29:14 +02:00
Francois Coppens
978e20ac42
Removed local context var declarations from kernels and pass along context from passed arguments. #25
2021-07-30 11:48:08 +02:00
Francois Coppens
a5e58c80d7
Passing argument context instead of creating and passing a locally created context. #25
2021-07-29 11:48:38 +02:00
Francois Coppens
afc6e115d3
Resolved compiler warnings about initialising 'objects' with 'const objects'. #25
2021-07-27 08:48:28 +02:00
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
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
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
