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  • Committer: Bazaar Package Importer
  • Author(s): Michael Banck, Michael Banck, Daniel Leidert
  • Date: 2009-02-23 00:12:02 UTC
  • mfrom: (1.1.2 upstream)
  • Revision ID: james.westby@ubuntu.com-20090223001202-rutldoy3dimfpesc
Tags: 3.4.0-1
* New upstream release.

[ Michael Banck ]
* debian/patches/01_DESTDIR.dpatch: Refreshed.
* debian/patches/02_FHS.dpatch: Removed, applied upstream.
* debian/patches/03_debian_docdir: Likewise.
* debian/patches/04_man.dpatch: Likewise.
* debian/patches/06_466828_fix_gcc_43_ftbfs.dpatch: Likewise.
* debian/patches/07_464867_move_executables: Fixed and refreshed.
* debian/patches/00list: Adjusted.
* debian/control: Improved description.
* debian/patches-held: Removed.
* debian/rules (install/psi3): Do not ship the ruby bindings for now.

[ Daniel Leidert ]
* debian/rules: Fix txtdir via DEB_MAKE_INSTALL_TARGET.
* debian/patches/01_DESTDIR.dpatch: Refreshed.

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src/bin/cints/Default_Deriv1/symmetrize_deriv1.cc
 
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/*! \file
 
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    \ingroup CINTS
 
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    \brief Enter brief description of file here 
 
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*/
 
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#include <cstdio>
 
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#include <cmath>
 
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#include <vector>
 
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#include <libipv1/ip_lib.h>
 
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#include <libciomr/libciomr.h>
 
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#include <libint/libint.h>
 
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#include "defines.h"
 
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#define EXTERN
 
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#include "global.h"
 
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using namespace std;
 
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namespace psi { namespace CINTS {
 
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void symmetrize_deriv1()
 
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{
 
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  int atom, atom2;
 
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  int symop;
 
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  double grad[3];
 
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  vector<vector<double> > symm_grad(Molecule.num_atoms);
 
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  for(atom=0; atom<Molecule.num_atoms; atom++) {
 
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    vector<double> vdummy(3);
 
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    symm_grad[atom]=vdummy;
 
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    grad[0] = grad[1] = grad[2] = 0.0;
 
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    for(symop=0;symop<Symmetry.nirreps;symop++) {
 
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      atom2 = Symmetry.ict[symop][atom]-1;
 
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      grad[0] += Symmetry.cartrep[symop][0]*Grad[atom2][0] +
 
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        Symmetry.cartrep[symop][1]*Grad[atom2][1] +
 
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        Symmetry.cartrep[symop][2]*Grad[atom2][2];
 
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      grad[1] += Symmetry.cartrep[symop][3]*Grad[atom2][0] +
 
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        Symmetry.cartrep[symop][4]*Grad[atom2][1] +
 
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        Symmetry.cartrep[symop][5]*Grad[atom2][2];
 
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      grad[2] += Symmetry.cartrep[symop][6]*Grad[atom2][0] +
 
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        Symmetry.cartrep[symop][7]*Grad[atom2][1] +
 
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        Symmetry.cartrep[symop][8]*Grad[atom2][2];
 
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    }
 
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    symm_grad[atom][0] = grad[0]/Symmetry.nirreps;
 
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    symm_grad[atom][1] = grad[1]/Symmetry.nirreps;
 
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    symm_grad[atom][2] = grad[2]/Symmetry.nirreps;
 
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  }
 
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  for(atom=0;atom<Molecule.num_atoms;atom++) {
 
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    Grad[atom][0] = symm_grad[atom][0];
 
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    Grad[atom][1] = symm_grad[atom][1];
 
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    Grad[atom][2] = symm_grad[atom][2];
 
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  }
 
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  return;
 
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}
 
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};};