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mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-12-23 04:44:03 +01:00
Commit Graph

1110 Commits

Author SHA1 Message Date
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
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.
- 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
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.
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
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
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
90d4cbfd20
Create scorecards.yml 2022-11-16 22:35:56 +01:00
dbd5530878 Fix GH workflow 2022-11-16 22:24:18 +01:00
f180d6fcf4 Improve GitHub actions 2022-11-16 22:21:25 +01:00
a19b1804ad Fix CI 2022-11-16 22:16:14 +01:00
fab7df908b Cleaning Jastrow 2022-11-16 17:54:59 +01:00
841e756420 Renaming *ord_v* in Jastrow 2022-11-16 11:58:44 +01:00
e66950bbea Fixed Fortran interface of Jastrow (2) 2022-11-14 15:06:58 +01:00