36f930b8f7
- Removed all Fortran code from the org/qmckl_sherman_morrison_woodbury.org file to prevent the appearance of *_ symbol names in libqmckl.so due to the use of Fortran compiler. - Removed all compiler warings due to imlpicit call to fabs() by including math.h - Removed all the cppcheck warnings of unsused variables by casting return-value function calls to void when the return value is not used. #25 |
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| .. | ||
| hpc | ||
| .gitignore | ||
| chbrclf.png | ||
| Makefile | ||
| qmckl_ao.org | ||
| qmckl_context.org | ||
| qmckl_distance.org | ||
| qmckl_electron.org | ||
| qmckl_error.org | ||
| qmckl_jastrow.org | ||
| qmckl_memory.org | ||
| qmckl_nucleus.org | ||
| qmckl_numprec.org | ||
| qmckl_sherman_morrison_woodbury.org | ||
| qmckl_tests.org | ||
| qmckl_utils.org | ||
| qmckl.org | ||
| README.org | ||
| table_of_contents | ||
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.