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
Aurelien Delval
383c6ac78a
Add OFFLOAD_FLAGS, OFFLOAD_CFLAGS and OFFLOAD_FCFLAGS vars to configure
2022-03-28 07:58:01 +02:00
Aurelien Delval
bcc49ca312
Minor fixes to previous commit
...
TODO Start modifying dedicated function to implement offloading
Also, as of now, Fortran preprocessor flags should be passed manually,
we need to manage this in the configure.ac in the future. For now, when
using gfortran, you should pass FCFLAGS="-cpp -DWITH_OPENMP_OFFLOAD" to
enable offloading.
2022-03-25 13:03:35 +01:00
Aurelien Delval
5e3231e7e3
Add selection mechanism for offload mode in Jastrow
...
This system adds an additional field to the QMCkl context to store the
offload mode currently in use for each kernel (in this commit, this has
been implemented for Jastrow as an example). This will be useful to test
different offloading versions that can be easily toggled on/off at
compilation and at runtime.
2022-03-24 16:35:29 +01:00
Aurélien Delval
79d4cf130b
Add detection of configure arguments to enable GPU offloading
...
As of now, only OpenMP offload will be implemented as a test.
2022-03-24 10:06:25 +01:00
5ecb1d6326
Faster AOs
2022-03-21 18:32:39 +01:00
Gianfranco Abrusci
3ce162a384
dtmp_c done
2022-03-17 22:27:10 +01:00
Gianfranco Abrusci
6b45157212
tmp_c done
2022-03-17 17:46:21 +01:00
Gianfranco Abrusci
b222ee3156
lkpm works
2022-03-14 11:21:31 +01:00
9124c9209a
Merge branch 'master' of github.com:TREX-CoE/qmckl
2022-03-11 13:16:48 +01:00
Gianfranco Abrusci
712f595ed6
Merge branch 'jastrow_c' into qmckl_compute_dim_cord_vect_f
2022-03-09 11:23:43 +01:00
Gianfranco Abrusci
88e3fc1100
Merge branch 'master' into jastrow_c
2022-03-09 11:18:45 +01:00
Gianfranco Abrusci
a4ba5deac4
compute_dim_cord_vect done
2022-03-09 11:15:15 +01:00
7585e1a1c8
Merge pull request #69 from TREX-CoE/add-find-qmckl-cmake
...
Add FindQMCKL module for CMake
2022-03-07 23:21:21 +01:00
Evgeny Posenitskiy
aa3af91fea
Merge branch 'master' into add-find-qmckl-cmake
2022-03-07 18:58:18 +01:00
f85c52f3f8
Add linking instructions to README
2022-03-04 11:29:56 +01:00
11cb1de4a5
Create FindQMCKL module
2022-03-04 11:27:59 +01:00
Gianfranco Abrusci
d13693a822
to be cleaned from print
2022-03-02 10:18:45 +01:00
Evgeny Posenitskiy
370a12803a
Fix test-build GitHub Action ( #67 )
...
* Fix bugs in the .yml file
* Fix test step in the GitHub CI
When using out of source build all `make` rules should be executed in the corresponding directory (e.g. `_build`)
* Add CI step to test TREXIO on MacOS
* Explicitly provide gcc-10 and gfortran-10 to configure
2022-03-02 09:13:50 +01:00
5b6f530255
Fix debug build
...
Added missing preprocessor wrapper
2022-03-01 14:17:38 +01:00
7628b61742
Merge pull request #68 from TREX-CoE/fix-build
...
Fix broken build
2022-02-28 23:56:41 +01:00
8b7b56b57b
Fix broken build
...
Recent HPC-related additions break the current build (make) process. This is because the HPC-related functions are not wrapped in the preprocessor ifdef statement.
2022-02-28 22:28:11 +01:00
Gianfranco Abrusci
4fac9f06c9
to be checked
2022-02-28 17:47:24 +01:00
22cd823edf
Working on generalized contractions
2022-02-27 23:31:52 +01:00
26fe759209
Added examples.org
2022-02-27 12:35:58 +01:00
5e35df226a
Fortran interface
2022-02-27 11:18:26 +01:00
ad86cb7d67
Working on HPC version of AOs
2022-02-25 20:39:20 +01:00
9eef4e8c12
Compiling options with gcc
2022-02-25 16:39:44 +01:00
b6a31b8c58
Optimize AOs
2022-02-25 16:30:16 +01:00
ff526a18cb
Fix Clang build
2022-02-25 13:57:13 +01:00
1a5b76157b
Updated documentation
2022-02-24 19:06:19 +01:00
Gianfranco Abrusci
3bd249176f
Merge branch 'jastrow_c' into qmckl_compute_een_rescaled_n
2022-02-22 14:55:55 +01:00
Gianfranco Abrusci
5151f1bd36
Merge branch 'master' into jastrow_c
2022-02-22 14:53:00 +01:00
Gianfranco Abrusci
2427d1b56e
working qmckl_compute_een_rescaled_n
2022-02-22 14:52:21 +01:00
173b73b5f1
Merge branch 'master' of github.com:TREX-CoE/qmckl
2022-02-19 19:24:31 +01:00
d919c53c42
Fix bug in HPC AOs
2022-02-19 19:24:18 +01:00
78a05b15f8
Small fix in Makefile
2022-02-18 01:54:41 +01:00
73399e24ec
Fix fortran strings in trexio interface
2022-02-18 01:24:37 +01:00
2ffcf25492
Out of source build
2022-02-17 23:40:44 +01:00
c93e7828c5
Added qmckl_context_touch for benchmarking
2022-02-17 22:29:53 +01:00
45e7eab963
Fixing MacOS CI
2022-02-17 16:08:22 +01:00
39bc0fb2e8
Fixing MacOS CI
2022-02-17 15:49:41 +01:00
22e281560e
Accelerate AOs in HPC
2022-02-17 15:37:57 +01:00
41c0effa10
Accelerated AOs in HPC
2022-02-17 12:36:16 +01:00
7fe73e0104
Fix bug in fast AOs
2022-02-17 01:36:45 +01:00
cc4d0f62f8
Fix CI build
2022-02-16 19:49:05 +01:00
733d941c30
Optimized polynomials
2022-02-16 19:40:14 +01:00
Gianfranco Abrusci
bb2e8384e8
fix reorder of nex function
2022-02-16 18:13:57 +01:00
Gianfranco Abrusci
bf8cec7f3c
reordered index in ee_distance_rescaled that makes sense
2022-02-16 18:09:02 +01:00
