qmckl/org/README.org

QMCkl source code documentation

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The .org files is included here in the order specified in the table_of_contents file.

• Introduction
• Atomic Orbitals
• BLAS functions
• Context
• Slater Determinant
• Inter-particle distances
• Electrons
• Error handling
• Jastrow Factor
• Local Energy
• Memory management
• Molecular Orbitals
• Numerical precision
• Nucleus
• Sherman-Morrison-Woodbury
• Utility functions
• TREXIO I/O library
• Verificarlo CI
• Data for Tests

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The ultimate goal of the QMCkl library is to provide a high-performance implementation of the main kernels of Quantum Monte Carlo methods. 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.

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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.