qmckl/src/qmckl.org

# -*- mode: org -*-
# vim: syntax=c
#+TITLE: QMCkl C header

#+HTML_HEAD: <link rel="stylesheet" type="text/css" href="http://www.pirilampo.org/styles/readtheorg/css/htmlize.css"/>
#+HTML_HEAD: <link rel="stylesheet" type="text/css" href="http://www.pirilampo.org/styles/readtheorg/css/readtheorg.css"/>
#+HTML_HEAD: <script src="https://ajax.googleapis.com/ajax/libs/jquery/2.1.3/jquery.min.js"></script>
#+HTML_HEAD: <script src="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.4/js/bootstrap.min.js"></script>
#+HTML_HEAD: <script type="text/javascript" src="http://www.pirilampo.org/styles/lib/js/jquery.stickytableheaders.js"></script>
#+HTML_HEAD: <script type="text/javascript" src="http://www.pirilampo.org/styles/readtheorg/js/readtheorg.js"></script>

This file produces the =qmckl.h= header file, which is included in all
other C header files. It is the main entry point to the library.

We also create the =qmckl_f.f90= which is the Fortran equivalent.

#+BEGIN_SRC C :tangle qmckl.h
#ifndef QMCKL_H
#define QMCKL_H
#include <stdlib.h>
#include <stdint.h>
#+END_SRC

#+BEGIN_SRC f90 :tangle qmckl_f.f90
module qmckl
  use, intrinsic :: iso_c_binding
#+END_SRC

* Constants

** Success/failure

   These are the codes returned by the functions to indicate success
   or failure. All such functions should have as a return type =qmckl_exit_code=.

    #+BEGIN_SRC C :tangle qmckl.h
#define QMCKL_SUCCESS 0
#define QMCKL_FAILURE 1

typedef int32_t qmckl_exit_code;
typedef int64_t qmckl_context ;

    #+END_SRC

#+BEGIN_SRC f90 :tangle qmckl_f.f90
integer, parameter :: QMCKL_SUCCESS = 0
integer, parameter :: QMCKL_FAILURE = 0
#+END_SRC

** Precision-related constants

   Controlling numerical precision enables optimizations. Here, the
   default parameters determining the target numerical precision and
   range are defined.

    #+BEGIN_SRC C :tangle qmckl.h
#define QMCKL_DEFAULT_PRECISION 53
#define QMCKL_DEFAULT_RANGE     11
    #+END_SRC

#+BEGIN_SRC f90 :tangle qmckl_f.f90
integer, parameter :: QMCKL_DEFAULT_PRECISION = 53
integer, parameter :: QMCKL_DEFAULT_RANGE = 11
#+END_SRC

* Header files

  All the functions expoed in the API are defined in the following
  header files.

   #+BEGIN_SRC C :tangle qmckl.h

#include "qmckl_memory.h"
#include "qmckl_context.h"

#include "qmckl_distance.h"
#include "qmckl_ao.h"
   #+END_SRC

#+BEGIN_SRC f90 :tangle qmckl_f.f90
! include 'qmckl_memory.fh'
include 'qmckl_context.fh'
include 'qmckl_distance.fh'
include 'qmckl_ao.fh'
#+END_SRC

* End of header

#+BEGIN_SRC C :tangle qmckl.h
#endif
#+END_SRC


#+BEGIN_SRC f90 :tangle qmckl_f.f90
end module qmckl
#+END_SRC


* Include all other org files here                                 :noexport:
  
#+INCLUDE: qmckl_memory.org
#+INCLUDE: qmckl_context.org
#+INCLUDE: qmckl_distance.org
#+INCLUDE: qmckl_ao.org