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
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
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
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
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
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
a3a649898f
Fixed Fortran interface of Jastrow
2022-11-14 15:01:56 +01:00
d69e4ca2a5
Introduce Fortran interface for Jastrow
2022-11-14 14:57:16 +01:00
50e6037f93
removed intrinsics header
2022-10-20 14:41:22 +02:00
99fb6269a5
Openmp in AOs if more than 16 points to compute
2022-10-13 11:53:49 +02:00
3e2ea5f2ca
Inline powers in AOs
2022-10-13 11:48:40 +02:00
485571f771
Added restrict in AOs sparse
2022-10-13 11:31:44 +02:00
1b02b49f51
Sparse AO contraction coefficients
2022-10-11 17:46:30 +02:00
be376d70d0
Fix CI
2022-10-11 09:55:07 +02:00
4dd397f630
Test 5 in AO
2022-10-11 09:49:42 +02:00
v1j4y
b1103a1ae5
Fixed tests.
2022-10-09 11:32:07 +02:00
v1j4y
b925cac7e2
Added provide local energy.
2022-10-09 00:04:15 +02:00
v1j4y
77d399f460
Fixed error message.
2022-10-09 00:04:03 +02:00
v1j4y
86a92f2494
Added size_max for set determinant.
2022-10-09 00:03:45 +02:00
c83dc804b4
Clean VFC probes
2022-09-28 16:37:50 +02:00
Aurelien Delval
72274cda4e
Conditional ignore for qmckl_probes calls in distance test
2022-09-27 14:29:30 +00:00
Aurelien Delval
f10a2fe91e
Modify the vfc_ci wrapper and its config
...
- init and dump have to be called manually
- Few config changes to fix CI
2022-09-27 13:37:06 +00:00
