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_error.org    | #+TITLE | Error          | handling   |
  | qmckl_context.org  | #+TITLE | Context        |            |
  | qmckl_memory.org   | #+TITLE | Memory         | management |
  | qmckl_numprec.org  | #+TITLE | Numerical      | precision  |
  | qmckl_electron.org | #+TITLE | Electrons      |            |
  | qmckl_ao.org       | #+TITLE | Atomic         | Orbitals   |
  | qmckl_distance.org | #+TITLE | Inter-particle | distances  |

  #+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_error.html][Error handling]]
   - [[./qmckl_context.html][Context]]
   - [[./qmckl_memory.html][Memory management]]
   - [[./qmckl_numprec.html][Numerical precision]]
   - [[./qmckl_electron.html][Electrons]]
   - [[./qmckl_ao.html][Atomic Orbitals]]
   - [[./qmckl_distance.html][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.

------------------

  [[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 -*-