TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-11-05 13:44:07 +01:00
Code Issues Projects Releases Wiki Activity
1,113 Commits 16 Branches 9 Tags 89 MiB
858ea62a0a
Commit Graph

63 Commits

Author SHA1 Message Date
François
4a9cecff61 Removed unnecessary __restrict keywords from public exposed functoin headers. 2023-01-26 11:50:58 +01:00
Francois Coppens
70241915aa Throw away some return values that cause 'variable not used' warnings. 2023-01-25 19:16:46 +01:00
Francois Coppens
c54521a1f8 - Added test data for SIMD_LENGTH values 1, 2, 4, 8. 
- Added macros that automatically select the correct test data for a
  given value of SIMD_LENGTH.

- Updated the kernel test code to deal correcly with zero padded
  matrices.

- Fixed kernels that genereated false negatives due to bugs in the
  kernels that surfaced only after feeding them padded matrices.
 2023-01-25 18:55:26 +01:00
Francois Coppens
9c608166ec Added compiler dependent macros that define vectorization pragmas. 2023-01-20 14:50:03 +01:00
Francois Coppens
fcf0907b82 Added kernel template generator with padding based on SIMD_LENGTH. 
Tested with 21x21 square matrices with SIMD_LENGTH = 4.
 2023-01-20 14:50:03 +01:00
Francois Coppens
792e430f66 Return statement in wrong scope. 2022-12-16 12:04:42 +01:00
Francois Coppens
0415b68513 Added QMCkl NULL-context checking in template. 2022-12-16 11:43:52 +01:00
Francois Coppens
1af5ddc76c Added partial Python C-template generation for the qmckl_sherman_morrison kernel. 2022-12-15 16:14:57 +01:00
Anthony Scemama
94035929e4 Fixed cppcheck 2022-04-05 11:45:02 +02:00
Anthony Scemama
5abcd8c469 Moved the Shermann-Morrison tests out of org-mode 2021-11-25 15:21:44 +01:00
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
Anthony Scemama
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
Anthony Scemama
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