|
|
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 |
|
|
|
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 |
|
