François Coppens
a53af2cbf7
Changed names of GH action scripts
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Changed VFC checkout action version from 2 to 3
2022-09-07 13:37:17 +02:00
François Coppens
4551eccb75
Merge pull request #55 from Thukisdo/dev
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Merge random cycle generator into official repo
2022-08-30 15:46:12 +02:00
Francois Coppens
ee6d98b36b
Removed QMCkl dependency.
2022-08-30 15:37:42 +02:00
Francois Coppens
b7eb74e154
Disabled qmckl_test_c make target because of incompatible call signatures. Will look at that later.
2022-08-30 15:26:34 +02:00
Francois Coppens
bef15cf3e8
Readded qmckl submodule
2022-08-30 15:18:07 +02:00
François Coppens
437d87239d
Update compile.yml
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Disabled TREXIO
2022-08-30 13:31:43 +02:00
Thukisdo
871b3e1def
Added back compilation GitHub action
2022-08-30 11:36:59 +02:00
Thukisdo
59321bc06f
Merged random cycle generator into the main scherman-morrison repository
2022-08-30 11:31:18 +02:00
Francois Coppens
f35ad6a777
Small bugfix in qmckl_slagel_splitting()
2022-07-21 08:16:25 +02:00
Francois Coppens
0a083e2875
Added first version of K x K Woodbury kernel using only CBLAS and LAPACK calls
2022-07-20 19:09:55 +02:00
Francois Coppens
732045284a
Added independent test harness, written in C. It has it's own Makefile and datasets. It is completely independent of the main tree.
2022-07-11 14:48:59 +02:00
François Coppens
8bab304cb5
Create LICENSE
2021-10-28 14:40:30 +02:00
François Coppens
cb09cd0614
Merge pull request #54 from fmgjcoppens/performance-tuning
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Performance tuning
2021-10-04 10:48:21 +02:00
Francois Coppens
c255a9e035
Updated qmckl submodule status
2021-10-04 10:44:56 +02:00
Francois Coppens
9b13f818f0
Small changes in tests.
2021-10-04 09:06:05 +02:00
Francois Coppens
b094b74e48
Small changes to help with performance measurements.
2021-09-30 16:36:18 +02:00
François Coppens
0bd71c1968
Merge pull request #53 from fmgjcoppens/qmckl_integration
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Qmckl integration
2021-09-21 14:48:08 +02:00
Francois Coppens
5e9da43c93
Added submodule support in workflow.
2021-09-21 14:42:57 +02:00
Francois Coppens
846d236b5f
Added QMCkl build to build-check Github workflow
2021-09-21 14:32:12 +02:00
Francois Coppens
0614971437
More minor bug fixes
2021-09-21 14:20:41 +02:00
Francois Coppens
c9d1abd29d
Fixed minor bug
2021-09-21 13:42:44 +02:00
Francois Coppens
177411f472
Removed binary file.
2021-09-21 12:30:59 +02:00
Francois Coppens
71e7fcc1b3
Added test that uses SMW kernes in QMCkl from Fortran.
2021-09-21 12:30:43 +02:00
Aurélien Delval
8b39bc44c2
Merge pull request #52 from PurplePachyderm/dev
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Update integration of vfc_probes
2021-09-02 12:44:05 +02:00
Aurélien Delval
7e42a000c4
Update integration of vfc_probes
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vfc_probes used to be built along the code in the previous versions.
This has been removed so that the verison used is the one provided
system wide by Verificarlo. Moreover, vfc_test_h5.cpp has been update to
reflect the name changes of vfc_probes functions.
2021-09-02 12:37:22 +02:00
Pablo Oliveira
ecb6018cc0
Install HDF5 dependencies
2021-09-02 11:06:22 +02:00
vfcci
5796e8e970
[auto] Set up Verificarlo CI on this branch
2021-09-02 10:43:13 +02:00
Francois Coppens
3a90248cc1
Cleanup and compiler flags.
2021-07-30 11:51:04 +02:00
Francois Coppens
74bb333de1
- Passing break-down threshold as a function argument
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- Renaming kernels to correspond with the ones in QMCkl
- In the qmckl-version of the test program, chaning the way integer data is read from the HDF5 file.
2021-07-29 12:01:26 +02:00
Francois Coppens
6ce2055e59
* Removed dependency on qmckl_threshhold() and the accompanying preprocessor definition.
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The break-down threshold now has to be passed explicitly as a function argument.
* Break-down threshold must now be passed on the command line together with the residual threshold.
2021-07-26 17:48:52 +02:00
Francois Coppens
7fb5ead349
Added and tested Woodbury 3x3 kernel to QMCkl.
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Residual = wb3 14 9.92936e-07 1.90518e-11
ok -- cycle 14
Residual = qmckl_wb3 14 9.92936e-07 1.90518e-11
ok -- cycle 14.
2021-07-22 11:44:37 +02:00
Francois Coppens
e188871df4
Fixed unsigned int/uint64_t/H5::PredType::STD_U32LE problem in qmckl_test_h5.cpp that caused the segmentation faults due to array indices running out of bounds. Naive Sherman-Morrison and Woodbury 2x2 kernels are working correctly from QMCkl with good accuracy.
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Residual = sm1 23 2.665e-07 5.85161e-13
ok -- cycle 23
Residual = qmckl_sm1 23 2.665e-07 5.85161e-13
ok -- cycle 23
Residual = wb2 23 2.665e-07 5.85161e-13
ok -- cycle 23
Residual = qmckl_wb2 23 2.665e-07 5.85161e-13
ok -- cycle 23
2021-07-22 10:45:21 +02:00
Francois Coppens
675f5bef41
Changes in qmckl
2021-07-21 17:40:07 +02:00
Francois Coppens
e314987bb7
Added Woodbury 2x2 to QMCkl test program tests/qmckl_test_h5.cpp. For now it crashes with a segmentation fault when run on a cycle with 2 updates (qmckl_test_h5 wb2 3 3 1e-3 1) .
2021-07-21 17:37:21 +02:00
Francois Coppens
d4cb4afb85
- Cleaned up unnecessary symlinks
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- Switched Intel compiler back to icpx
2021-07-21 16:32:13 +02:00
Francois Coppens
b9cc63cf8c
Fixed test so it uses the qmc=chem dataset. Test passes but segfaults on cycles with more than one update.
2021-07-21 16:25:02 +02:00
François Coppens
4f29412bbb
Merge pull request #1 from pablooliveira/qmckl_integration
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Fix linking problem against libqmckl
2021-07-21 13:19:04 +02:00
Pablo Oliveira
0f7d613956
Fix linking problem against libqmckl
2021-07-21 12:24:01 +02:00
Francois Coppens
b7764bb229
Trying to fix linking against QMCkl.
2021-07-21 11:48:32 +02:00
Francois Coppens
8961f78ea2
- Added a new test program tests/qmckl_test_h5.cpp that uses SM1 (qmckl_sherman_morrison_c) from the QMCkl library.
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- Added build entry in Makefile for tests/qmckl_test_h5.cpp. #25
2021-07-20 16:58:04 +02:00
Francois Coppens
0849e23100
New commits. See QMCkl repo.
2021-07-19 14:51:14 +02:00
Francois Coppens
579bb50dca
Added QMCkl as a git submodule in /home/fcoppens/code/Sherman-Morrison/qmckl. #25
2021-07-19 14:33:25 +02:00
François Coppens
5ca2ac4d5c
Merge pull request #51 from fmgjcoppens:qmckl_integration
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qmckl_integration
2021-07-19 08:17:01 +02:00
Francois Coppens
2ec8fb278c
Minor modifications to test programs.
2021-07-17 11:40:59 +02:00
François Coppens
f10502da9d
Cleaning 2
2021-07-15 18:15:46 +02:00
François Coppens
3c87cb311e
Simplified SM2(...) {...}
2021-07-15 18:14:47 +02:00
François Coppens
2a39aabaf0
Cleanup 1
2021-07-15 17:56:33 +02:00
François Coppens
08e4e56e50
Merge pull request #50 from fmgjcoppens/woodbury-perf-tweaks
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More performance enhancements to WB2 and WB3.
2021-07-12 16:39:47 +02:00
Francois Coppens
bff7e0c389
More performance enhancements to WB2 and WB3.
2021-07-12 16:36:42 +02:00
François Coppens
05473c81d4
Merge pull request #49 from fmgjcoppens/optimise_wb3
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Woodbury 3x3 optimisations
2021-07-12 08:20:19 +02:00