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
858bdbf7f4
Cleaned qmckl_dgemm integration
2022-09-22 16:43:57 +02:00
vijay
eb27207bd9
Merge branch 'master' into qmckl_dgemm_integration
2022-09-22 09:51:31 +02:00
368604633d
Moved rescale factors in Jastrow, removed kappa from names
2022-09-09 13:55:07 +02:00
9f4731ff94
Make eN scaling nucleus-specific
2022-09-08 14:05:09 +02:00
e8c7a69c5a
Add qmckl_adjugate_safe proxy function
2022-08-22 17:31:15 +02:00
0d6a07705c
Merge branch 'master' into add-python-api
2022-08-22 12:11:07 +02:00
e05b589e79
Add qmckl_dgemm_safe proxy function
2022-08-22 12:05:28 +02:00
5fffb52513
Fixed Fortran interface for MOs
2022-08-18 16:13:51 +02:00
5666b52d92
Added qmckl_mo_basis_select_mo
2022-08-17 13:42:17 +02:00
d5289057cd
Documentation in MOs
2022-08-17 12:56:57 +02:00
5512c1b41c
Fixed bug in ao_value
2022-08-14 16:09:58 +02:00
vijay
cbabbd8490
Merge branch 'master' into qmckl_dgemm_integration
2022-08-11 15:45:51 +02:00
725e488199
Fortran interface for qmckl_last_error
2022-08-10 16:19:33 +02:00
v1j4y
9a5178b011
Fixed indices caused by typo.
2022-08-09 17:09:09 +02:00
v1j4y
e822694a56
Protected qmckldgemm stuff with ifdefs.
2022-08-09 16:11:40 +02:00
v1j4y
46a26c7028
Added modified qmckl_blas including qmckl_dgemm_tiled_avx2 call.
2022-08-09 16:01:48 +02:00
60ef0dc7a6
Redesign walkers
2022-08-07 15:28:00 +02:00
7ad69a5426
Introduced qmckl_last_error
2022-08-02 14:12:58 +02:00
2aa904bed9
auto-generation of providers
2022-08-02 14:12:58 +02:00
1600041f6c
Fix the qmckl_context test to pass in DEBUG mode
2022-07-11 10:21:16 +02:00
cdd3d91e3a
Fix Jastrow test
2022-07-11 10:09:34 +02:00
b8f0142597
Merge branch 'master' into fix-memory-leaks
2022-07-11 09:47:24 +02:00
062e06693a
Fix qmckl_memory test
2022-07-11 09:46:13 +02:00
e08456bd61
Introduced write_provider org functions
2022-07-09 13:11:20 +02:00
8ee9e9dcca
check mask in jastrow
2022-07-09 11:34:38 +02:00
21a9d6c51e
mask in MOs
2022-07-09 11:17:52 +02:00
daf85efe67
Fix some memory leaks in the tests
2022-07-08 17:43:11 +02:00
6ba83ee33f
Avoid duplicate storage of constant parameters in nucleus and electron
2022-07-08 09:43:42 +02:00
06e6221d33
Avoid duplicate storage of constant parameters in AO
2022-07-08 09:15:17 +02:00
1b846de413
Check in malloc
2022-07-07 18:25:49 +02:00
cd6de216b8
Memory alignment in qmckl_malloc
2022-06-29 13:59:09 +02:00
d5fcd2e0fe
Intrinsics for AOs and alignment
2022-06-29 13:31:58 +02:00
1b6cf47f0d
Fixed bug in HPC version of AOs
2022-06-15 23:21:31 +02:00
28fe475425
Fix examples in doc
2022-06-15 19:17:05 +02:00
3b6a85d404
Fix typo
2022-06-15 16:20:12 +02:00
b5423dca3d
Add missing fortran line
2022-06-15 16:13:15 +02:00
c0e82939ac
Switch for asm in AOs
2022-06-14 22:30:33 +02:00
07e1e44f05
Include assembly in qmckl_ao
2022-06-11 10:57:58 +02:00
2784e894d4
python -> python3
2022-06-07 15:55:48 +02:00
222574e985
transa -> transb: Thanks to Axel Auweter ;-)
2022-06-03 15:38:02 +02:00
7e854175cc
Added Python example.
2022-05-20 23:20:06 +02:00
ce1aeb324d
Change point API to make it consistent for Python
2022-05-20 19:57:01 +02:00
bd299126c1
Fix tests
2022-05-20 19:22:56 +02:00
e00e034497
Merge branch 'master' into add-python-api
2022-05-20 19:19:42 +02:00
ec7201783f
Possibility to compute only values
2022-05-10 19:18:19 +02:00
b2c5542031
Fixed bug in AO HPC
2022-05-06 11:30:21 +02:00
d1e88ad475
Fixed efence compilation
2022-05-06 11:29:46 +02:00
e54ec07e6b
warnings
2022-05-06 00:21:55 +02:00
b70dd91db9
Fix bad style
2022-05-06 00:18:23 +02:00
2ea9e50421
Fixed cppcheck
2022-05-06 00:15:40 +02:00
922dbe8112
Merge branch 'master' of github.com:TREX-CoE/qmckl
2022-05-05 21:02:31 +02:00
cc81057ff2
Renaming
2022-05-05 21:00:50 +02:00
1889fed100
Fixed mo bug
2022-05-05 20:49:44 +02:00
5a833cf3f0
Restored dgemm for AO to MO in doc version
2022-05-05 16:25:32 +02:00
7fd6a7322a
Update local energy (size_max)
2022-05-04 17:47:06 +02:00
4367d03353
Fix typos in function names
2022-05-02 16:37:15 +02:00
5c5c13f5b3
Fix previous commit
2022-04-20 16:11:06 +02:00
e995d81b7e
Add Fortran interfaces in MOs
2022-04-20 15:56:10 +02:00
b60fc16601
Add Fortran interfaces in MOs
2022-04-20 15:55:59 +02:00
Aurelien Delval
ad531dddf9
Configure cuBLAS with --enable-gpu and clean code
2022-04-08 11:11:15 +02:00
Max Hoffer
9b806aa071
Merge branch 'gpu' into gpu
2022-04-08 10:43:42 +02:00
hoffer
d4f0ccee3b
Add cublas batch Dgemm
2022-04-08 10:44:48 +02:00
07cc64bb31
Changed enable-cublas into with-cublas
2022-04-08 10:32:38 +02:00