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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/rot_inv.cc
 
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/*! \file
 
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    \ingroup CINTS
 
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    \brief Routines for determining the rotational invariance of gradients.
 
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*/
 
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#include <cstdio>
 
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#include <cstdlib>
 
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#include <libipv1/ip_lib.h>
 
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#include <cmath>
 
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#include <masses.h>
 
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#include <libint/libint.h>
 
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#include <psifiles.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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namespace psi { namespace CINTS {
 
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void check_rot_inv()
 
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{
 
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  int atom;
 
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  double cross[] = {0.0, 0.0, 0.0} ;
 
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  double mod_cross;
 
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  for(atom=0; atom<Molecule.num_atoms; atom++) {
 
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    cross[0] += (Molecule.centers[atom].y*Grad[atom][2] - Molecule.centers[atom].z*Grad[atom][1]);
 
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    cross[1] += (Molecule.centers[atom].z*Grad[atom][0] - Molecule.centers[atom].x*Grad[atom][2]);
 
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    cross[2] += (Molecule.centers[atom].x*Grad[atom][1] - Molecule.centers[atom].y*Grad[atom][0]);
 
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  }
 
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  mod_cross = sqrt(cross[0]*cross[0] + cross[1]*cross[1] + cross[2]*cross[2]);
 
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  if (mod_cross > ROT_INV_TOLER) {
 
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    printf("  Rotational invariance of the energy derivative is violated!\n\n");
 
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    fprintf(outfile,"  Rotational invariance of the energy derivative is violated!\n");
 
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    fprintf(outfile,"  |X cross Grad| = %15.12lf\n\n",mod_cross);
 
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    abort();
 
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  }
 
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  else {
 
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    fprintf(outfile,"  Rotational invariance condition satisfied.\n");
 
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    fprintf(outfile,"  |X cross Grad| = %15.12lf   (it is the accuracy of the computed forces)\n",mod_cross);
 
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    fprintf(outfile,"  So long..\n\n");
 
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  }
 
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  return;
 
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}
 
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};};