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The previous value of epsilon, which was pulled form the qmckl_context and reused fot the qmckl probes, was arout 4.10^-16. It's a good value to use for the tests with IEEE arithmetic, however, MCA introduces some noise which is at this order of magnitude, and caused one probe in particular to fail, while its accuracy was actually satisfying. This value is now multiplied by 16 if VFC_CI is defined (to ask for 4 less significant digits in base 2), which makes more sense for MCA.
QMCkl source code documentation
- Introduction
- Error handling
- Context
- Memory management
- Numerical precision
- Electrons
- Atomic Orbitals
- Inter-particle distances
The ultimate goal of the QMCkl library is to provide a high-performance implementation of the main kernels of QMC. In this particular implementation of the library, we focus on the definition of the API and the tests, and on a pedagogical presentation of the algorithms. We expect the HPC experts to use this repository as a reference for re-writing optimized libraries.
The source code of the library is available at https://github.com/trex-coe/qmckl and bug reports should be submitted at https://github.com/trex-coe/qmckl/issues.
TREX: Targeting Real Chemical Accuracy at the Exascale project has received funding from the European Union’s Horizon 2020 - Research and Innovation program - under grant agreement no. 952165. The content of this document does not represent the opinion of the European Union, and the European Union is not responsible for any use that might be made of such content.
The .org files is included here in the order specified in the table_of_contents file.