|
|
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 |
|
