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
hoffer
69b9e0fb89
Add cublas batched
2022-04-07 18:44:59 +02:00
Gianfranco Abrusci
4ee83a48d0
Merge branch 'gpu' into jastrow_hpc
2022-04-07 18:43:11 +02:00
185c1c3cb7
Merge branch 'gpu' of github.com:TREX-CoE/qmckl into gpu
...
Conflicts:
org/qmckl_jastrow.org
2022-04-07 17:07:41 +02:00
47d63aa9d3
Fix cublas
2022-04-07 17:02:36 +02:00
Gianfranco Abrusci
0a3f427ace
removed unused variable in doc and hpc of compute_factor_ee_deriv_e
2022-04-07 16:21:29 +02:00
Gianfranco Abrusci
61495786db
merged gpu with compute_factor_ee_deriv_e
2022-04-07 15:51:50 +02:00
Gianfranco Abrusci
12ccb09b86
test passed
2022-04-07 15:41:22 +02:00
Aurelien Delval
3cd30bc8f3
Fix OpenACC and OpenMP implementations
2022-04-07 13:57:20 +02:00
a7fac59f04
Merge branch 'gpu' of github.com:TREX-CoE/qmckl into gpu
2022-04-07 13:35:08 +02:00
7dc02571e9
Fix build
2022-04-07 13:33:50 +02:00
d1dc35eaa4
First working OpenMP version
2022-04-06 17:58:05 +02:00
Max Hoffer
7aad2a79a2
Merge branch 'gpu' into gpu
2022-04-06 17:17:16 +02:00
aeec721774
Merge branch 'gpu' of github.com:TREX-CoE/qmckl into gpu
2022-04-06 17:11:26 +02:00
3ea90bc4a5
OpenMP
2022-04-06 17:11:21 +02:00
9cef7048d3
Fix CI
2022-04-06 17:10:23 +02:00
hoffer
fe277b7a6e
Ok for openmp and Cublas
2022-04-06 17:04:00 +02:00
88e8404b2a
Merge branch 'gpu' of github.com:TREX-CoE/qmckl into gpu
2022-04-06 16:38:19 +02:00
cc5f6914f6
Cleaning
2022-04-06 16:26:35 +02:00
hoffer
3b5221531c
Add openmp and cublas
2022-04-06 16:20:29 +02:00
Gianfranco Abrusci
e496667189
debugging factor_ee_deriv_e
2022-04-06 15:59:12 +02:00
Gianfranco Abrusci
ff6d2e17f2
Merge branch 'gpu' into jastrow_hpc
2022-04-06 14:13:24 +02:00
Gianfranco Abrusci
b79a23897d
qmckl_compute_een_rescaled_e_hpc (c version) working
2022-04-06 14:01:13 +02:00
0d5d14b8e4
Fix openacc
2022-04-06 11:51:36 +02:00
hoffer
39bcc569e0
Start implementing cublas
2022-04-06 11:16:17 +02:00
0966e1e2b1
Fix OpenACC
2022-04-06 10:42:00 +02:00
2323
72fad819bf
Fix flags
2022-04-06 10:03:56 +02:00
a3a1cc6428
Merge branch 'gpu' of github.com:TREX-CoE/qmckl into gpu
2022-04-05 16:52:43 +02:00
c3424216de
Fix info
2022-04-05 16:52:35 +02:00
Aurélien Delval
63c7f8ea72
Replace placeholder cuBLAS kernels with new C HPC implementation
2022-04-05 16:29:52 +02:00
Aurélien Delval
0ce0a93522
Fix preprocessor else and remove old cuBLAS interface
2022-04-05 14:37:57 +02:00
Aurélien Delval
eb71a752f5
Fixed naive GPU kernels and ignored variable issue
2022-04-05 14:28:35 +02:00
Gianfranco Abrusci
586eb92801
compute_cord_vect_full done
2022-04-05 14:23:20 +02:00
Aurélien Delval
bc43113b6f
Merge branch 'gpu' into master
2022-04-05 11:46:12 +02:00
94035929e4
Fixed cppcheck
2022-04-05 11:45:02 +02:00
Aurélien Delval
0e43d33a1d
Merge branch 'gpu' into master
2022-04-05 11:39:16 +02:00
6fb261d635
warnings
2022-04-05 11:15:42 +02:00
731fded4a8
warnings
2022-04-05 11:03:30 +02:00
Aurélien Delval
98097e8fa7
Convert GPU implementations to C
...
TODO : Fix naive implementation which seems to be incorrect (probably an
issue with indexing)
2022-04-05 11:02:08 +02:00
511eba5843
Fixed dgemm bug
2022-04-05 09:56:13 +02:00
bcdbc49d5f
Cleaning
2022-04-04 23:53:58 +02:00
dd045452f6
Fixed documentation
2022-04-04 17:30:38 +02:00
1f9ea610d4
Moved C version of Jastrow into HPC
2022-04-04 16:56:33 +02:00
Aurélien Delval
84013a5f76
Cleanup before merging into QMCkl's GPU branch
2022-04-04 12:12:11 +02:00
7e56b3e2ed
Merge branch 'master' into gpu
2022-04-04 12:11:57 +02:00
bac1eb33f0
Fixed configure for Nvidian compilers
2022-04-04 12:11:26 +02:00
Gianfranco Abrusci
35e15205df
Merge branch 'master' into jastrow_c
2022-04-04 11:22:17 +02:00
Aurélien Delval
26bbd6f341
Start work on cuBLAS implementation
...
TODO Replace CPU BLAS calls by cuBLAS calls (will probably require to write a Fortran to the functions we're interested in, at least DGEMMs)
2022-04-01 09:19:56 +02:00
Aurélien Delval
9428eaa19e
Implement computation of tmp_c and dtmp_c in OpenACC
...
These 2 kernels seem to give good speedup compared to the CPU BLAS
versions. However, the current GPU implementation of factor_een_deriv seems to
be slightly slower (on the tested machine).
TODO:
- Try to improve factor_een_deriv GPU implem
- Try out a cuBLAS implementation of tmp_c and dtmp_c
2022-03-30 16:16:06 +02:00
Aurelien Delval
99306473a4
Start OpenACC implementation in Jastro, including compute_dtmp_c
2022-03-30 09:01:32 +02:00
91811079d3
Fixed bugs. Travis OK.
2022-03-28 18:29:29 +02:00
b9cd2ed1ab
Fix type error
2022-03-28 18:26:20 +02:00
bab87884cd
Accelerated HPC AO->MO transformation
2022-03-28 17:58:03 +02:00
1b0bfd40be
HPC version of AO->MO transformation
2022-03-28 17:37:50 +02:00
9b1f648437
Accelerated AO->MO transformation
2022-03-28 16:53:36 +02:00
