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qmckl/org/README.org

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#+TITLE: QMCkl source code documentation
#+PROPERTY: comments org
#+SETUPFILE: ../tools/theme.setup
------------------
#+begin_comment
The .org files is included here in the order specified in the
table_of_contents file.
#+end_comment
#+NAME: toc
#+begin_src sh :exports none
grep TITLE $(cat table_of_contents) | tr ':' ' '
#+end_src
#+RESULTS: toc
| qmckl.org | #+TITLE | Introduction | | |
| qmckl_ao.org | #+TITLE | Atomic | Orbitals | |
| qmckl_blas.org | #+TITLE | BLAS | functions | |
| qmckl_context.org | #+TITLE | Context | | |
| qmckl_determinant.org | #+TITLE | Slater | Determinant | |
| qmckl_distance.org | #+TITLE | Inter-particle | distances | |
| qmckl_electron.org | #+TITLE | Electrons | | |
| qmckl_error.org | #+TITLE | Error | handling | |
| qmckl_jastrow.org | #+TITLE | Jastrow | Factor | |
| qmckl_local_energy.org | #+TITLE | Local | Energy | |
| qmckl_memory.org | #+TITLE | Memory | management | |
| qmckl_mo.org | #+TITLE | Molecular | Orbitals | |
| qmckl_numprec.org | #+TITLE | Numerical | precision | |
| qmckl_nucleus.org | #+TITLE | Nucleus | | |
| qmckl_sherman_morrison_woodbury.org | #+TITLE | Sherman-Morrison-Woodbury | | |
| qmckl_utils.org | #+TITLE | Utility | functions | |
| qmckl_trexio.org | #+TITLE | TREXIO | I/O | library |
| qmckl_verificarlo.org | #+TITLE | Verificarlo | CI | |
| qmckl_tests.org | #+TITLE | Data | for | Tests |
#+begin_src python :var data=toc :exports results :results raw
result = []
for row in data:
filename = row[0].split('.')[0] + ".html"
title = ' '.join(row[2:]).strip()
result += [ f" - [[./{filename}][{title}]]" ]
return '\n'.join(result)
#+end_src
#+RESULTS:
- [[./qmckl.html][Introduction]]
- [[./qmckl_ao.html][Atomic Orbitals]]
- [[./qmckl_blas.html][BLAS functions]]
- [[./qmckl_context.html][Context]]
- [[./qmckl_determinant.html][Slater Determinant]]
- [[./qmckl_distance.html][Inter-particle distances]]
- [[./qmckl_electron.html][Electrons]]
- [[./qmckl_error.html][Error handling]]
- [[./qmckl_jastrow.html][Jastrow Factor]]
- [[./qmckl_local_energy.html][Local Energy]]
- [[./qmckl_memory.html][Memory management]]
- [[./qmckl_mo.html][Molecular Orbitals]]
- [[./qmckl_numprec.html][Numerical precision]]
- [[./qmckl_nucleus.html][Nucleus]]
- [[./qmckl_sherman_morrison_woodbury.html][Sherman-Morrison-Woodbury]]
- [[./qmckl_utils.html][Utility functions]]
- [[./qmckl_trexio.html][TREXIO I/O library]]
- [[./qmckl_verificarlo.html][Verificarlo CI]]
- [[./qmckl_tests.html][Data for Tests]]
--------------------------------
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.
------------------
[[https://trex-coe.eu/sites/default/files/inline-images/euflag.jpg]] [[https://trex-coe.eu][TREX: Targeting Real Chemical Accuracy at the Exascale]] project has received funding from the European Unions 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.
# -*- mode: org -*-