TREX/qmckl
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1,131 Commits 16 Branches 9 Tags 89 MiB
c0d4f766b1
Commit Graph

76 Commits

Author SHA1 Message Date
Francois Coppens
c0d4f766b1 Reorganising ORG file. 2023-02-13 15:08:37 +01:00
Francois Coppens
6ad4aabdfa Still working 2023-02-10 17:16:08 +01:00
Francois Coppens
cc17b79316 Still working 2023-02-10 16:45:22 +01:00
Francois Coppens
06127f24cb added return value to fortran interface. 2023-02-02 17:34:33 +01:00
Francois Coppens
8a89003bf2 Commented call to _doc kernel. 2023-02-02 17:23:14 +01:00
Francois Coppens
d3aebe52ff Started adding the pedagogical kernels for the HAVE_DOC builds. 2023-02-02 17:04:34 +01:00
Francois Coppens
2e45927e04 Added AVX2 detection to autoconfig script. 
Fixed minor SIMD bug in tests.
 2023-01-30 17:35:11 +01:00
Francois Coppens
31ea30cdc3 Added Slagel Splitting kernel template generator. 2023-01-27 19:33:27 +01:00
Francois Coppens
6c0430a509 Added Woodbury 3x3 kernel template generator. 2023-01-27 17:41:32 +01:00
Francois Coppens
549413abca Pulled out kernel template range so it can be set at the top, 
instead of at 8 different places throughout the code.
 2023-01-27 15:24:52 +01:00
Francois Coppens
c58cf3c7f6 Added Woodbury 2x2 kernel template generator. 2023-01-27 14:31:25 +01:00
Francois Coppens
2d02b8cd63 Trivial rename 2023-01-27 14:31:25 +01:00
Francois Coppens
5c0024f3f2 Return QMCKL_FAILURE if return code from qmckl_slagel_splitting equals QMCKL_FAILURE 2023-01-27 11:13:57 +01:00
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