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
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
499178c3da
Hide problemo print
2022-12-09 11:20:36 +01:00
0c5c2bed41
Moved qmckl_f.F90 into include
2022-12-09 11:19:26 +01:00
2fdc4ea432
Added qmckl.h to make source
2022-12-09 11:12:27 +01:00
32366c2f19
Clean tangle
2022-12-08 18:34:32 +01:00
68f11784ff
Merge pull request #94 from tgorni/master
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Added make source target to generate source code only
2022-12-01 09:53:37 +01:00
Tommaso Gorni
4022f1050d
Added make source target to generate source code only
2022-11-30 16:23:34 +01:00
088bca96f3
Fix maintainer mode
2022-11-24 16:21:11 +01:00
cb96b1122f
Merge remote-tracking branch 'origin/qmckl_extra'
2022-11-24 16:18:01 +01:00
ca22f0c277
Maintainer mode file
2022-11-24 16:17:47 +01:00
Otto Kohulak
84217bd3c1
Add qmckl_extra pointer
2022-11-24 15:21:32 +01:00
ea11fd3b15
Fixing CI
2022-11-18 14:15:13 +01:00
20da9cc7d8
Better Error handling in point
2022-11-18 14:08:16 +01:00
0f1cf7d147
Fixed wrong dimensions
2022-11-18 13:30:54 +01:00
1b93955506
Fixed unused variable ‘rc’
2022-11-18 09:28:13 +01:00
6fb14c9a3a
Fixed Jastrow with asymptotic values
2022-11-17 19:20:12 +01:00
da2d8f6250
1-body jastrow dimensioned by nucl type
2022-11-17 16:54:49 +01:00
5a6d064ce0
Added asymp_a
2022-11-17 15:45:22 +01:00
ca15c2866d
Added rescaling MO coefs
2022-11-17 14:50:29 +01:00
68ea4ad588
Fixed security in CI
2022-11-16 23:09:25 +01:00
e7ab147194
Fix CI
2022-11-16 23:02:53 +01:00
79f3298343
Create flawfinder.yml
2022-11-16 23:02:02 +01:00
5a1a8aae10
Fix security issues in CI
2022-11-16 22:55:50 +01:00
13d1661428
Token permissions in CI
2022-11-16 22:55:50 +01:00
aa42d62ac0
Create devskim.yml
2022-11-16 22:55:24 +01:00
