Francois Coppens
1ee9635590
Added SM Splitting with doc version in Fortran skelleton plus Fortran/C interface.
2023-02-16 14:54:59 +01:00
Francois Coppens
181f662c68
Added macro HPC/DOC switch
2023-02-15 19:03:11 +01:00
Francois Coppens
4f0bdda4ff
...and the Fortran interfaces to the C-functions.
2023-02-15 18:49:12 +01:00
Francois Coppens
54a51b6ecc
Added Slagel splitting back + pedagogical skeleton function and interface.
2023-02-15 18:41:53 +01:00
Francois Coppens
c07553480c
Pedagogical Naive kernel works.
2023-02-15 11:46:48 +01:00
6a637c394e
Merge pull request #103 from haampie/patch-1
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bash -> sh
2023-02-14 13:46:31 +01:00
4c27eb0078
Merge pull request #104 from haampie/patch-2
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Use encoding in open
2023-02-14 13:33:39 +01:00
Harmen Stoppels
13f208165c
Use encoding in open
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Python's open is locale dependent, LC_ALL=C may open it in ascii mode and fail
2023-02-14 11:18:51 +01:00
Harmen Stoppels
eb8d8bf34e
bash -> sh
2023-02-14 11:04:04 +01:00
Francois Coppens
87d6acb49a
Adding documentation to ORG file.
2023-02-13 17:50:20 +01:00
Francois Coppens
42f4556fa3
Adding documentation to ORG file.
2023-02-13 17:49:18 +01:00
Francois Coppens
3482c832ac
Adding documentation to ORG file.
2023-02-13 17:48:31 +01:00
Francois Coppens
707fa17e09
Adding documentation to ORG file.
2023-02-13 17:44:11 +01:00
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.
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Fixed minor SIMD bug in tests.
2023-01-30 17:35:11 +01:00
9a779f2a94
Avoid SIMD length=127
2023-01-30 16:25:02 +01:00
30c3e48d91
Merge pull request #101 from fmgjcoppens/master
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Woodbury 2x2, 3x3 & Slagel Splitting kernel template generator
2023-01-30 08:56:53 +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,
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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
345cf8525b
Merge pull request #100 from fmgjcoppens/master
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Return QMCKL_FAILURE if return code from qmckl_slagel_splitting equal…
2023-01-27 13:16:24 +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
aecf0215fb
Uninitialized value
2023-01-26 18:45:09 +01:00
6da1b73442
Cleaning
2023-01-26 18:42:34 +01:00
858ea62a0a
Shadowing variables
2023-01-26 18:19:24 +01:00
93083fbdfe
Fixed shadowed variables
2023-01-26 17:55:06 +01:00
8a0a7585f9
Fixed memory leak in een_rescaled_e_ij
2023-01-26 17:49:24 +01:00
ebed18a205
Reduce scope of fname and message
2023-01-26 17:46:39 +01:00
ffa7355299
make cutoff const in AO
2023-01-26 17:45:58 +01:00
728a81f96b
Merge pull request #99 from fmgjcoppens/master
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Various SIMD_LENGTH related issues.
2023-01-26 14:07:29 +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.
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- 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
Evgeny Posenitskiy
c7467465a9
[ci] Explicitly build the Python API
2023-01-25 11:54:38 +01:00
92492e394f
Merge branch 'master' of github.com:TREX-CoE/qmckl
2023-01-25 11:02:40 +01:00
f1bffe274b
Fix #95
2023-01-25 11:02:36 +01:00
628e38fd88
Merge pull request #98 from fmgjcoppens/master
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Added kernel template generator with padding based on SIMD_LENGTH.
2023-01-20 18:49:19 +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.
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Tested with 21x21 square matrices with SIMD_LENGTH = 4.
2023-01-20 14:50:03 +01:00
Evgeny Posenitskiy
b288740292
Fix Python API build
2023-01-19 20:04:04 +01:00
4616467c4e
Added SIMD_LENGTH detection
2023-01-17 15:40:00 +01:00
7ac73761fc
Merge branch 'master' of github.com:TREX-CoE/qmckl
2023-01-17 15:00:15 +01:00
d84b44c0c7
Merge pull request #97 from fmgjcoppens/master
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Kernel templates
2022-12-20 11:35:57 +01:00
