qmckl/org/README.org

#+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 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.

# -*- mode: org -*-