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
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
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
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
579bb50dca
Added QMCkl as a git submodule in /home/fcoppens/code/Sherman-Morrison/qmckl. #25
2021-07-19 14:33:25 +02:00
