6437591b66
- context (and other variables) passing between C-C. Can now passed by value. - removed unnecessary Fortran C-interface; trailing underscore in C-function no longer necessary - renamed C-function and Fortran-interface to C-function from qmckl_sherman_morrison_c_/qmckl_sherman_morrison to qmckl_sherman_morrison/qmckl_sherman_morrison - removed unneccesary artificial pointer variables in qmckl_sherman_morrison and pass them by value. |
||
|---|---|---|
| .. | ||
| hpc | ||
| .gitignore | ||
| chbrclf.png | ||
| Makefile | ||
| qmckl_ao.org | ||
| qmckl_blas.org | ||
| qmckl_context.org | ||
| qmckl_distance.org | ||
| qmckl_electron.org | ||
| qmckl_error.org | ||
| qmckl_jastrow.org | ||
| qmckl_memory.org | ||
| qmckl_mo.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.