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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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Lines of Context:
src/bin/cints/Default_Deriv1/enuc_deriv1.c
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#include<stdio.h>
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#include<libipv1/ip_lib.h>
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#include<math.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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void enuc_deriv1()
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{
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  int i, j;
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  double rij2, tmp;
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  double **grad_enuc;
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  if (Molecule.num_atoms == 0)
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    return;
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  grad_enuc = block_matrix(Molecule.num_atoms,3);
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  for(i=0; i<Molecule.num_atoms; i++)
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    for(j=0; j<Molecule.num_atoms; j++)
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      if (j != i) {
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        rij2 =  (Molecule.centers[i].x-Molecule.centers[j].x)*(Molecule.centers[i].x-Molecule.centers[j].x);
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        rij2 += (Molecule.centers[i].y-Molecule.centers[j].y)*(Molecule.centers[i].y-Molecule.centers[j].y);
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        rij2 += (Molecule.centers[i].z-Molecule.centers[j].z)*(Molecule.centers[i].z-Molecule.centers[j].z);
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        tmp = Molecule.centers[i].Z_nuc*Molecule.centers[j].Z_nuc/(rij2*sqrt(rij2));
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        grad_enuc[i][0] -= (Molecule.centers[i].x-Molecule.centers[j].x)*tmp;
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        grad_enuc[i][1] -= (Molecule.centers[i].y-Molecule.centers[j].y)*tmp;
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        grad_enuc[i][2] -= (Molecule.centers[i].z-Molecule.centers[j].z)*tmp;
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      }
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  if (UserOptions.print_lvl >= PRINT_OEDERIV)
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    print_atomvec("Nuclear repulsion component of the forces (a.u.)",grad_enuc);
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  add_mat(Grad,grad_enuc,Grad,Molecule.num_atoms,3);
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  free_block(grad_enuc);
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  return;
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}
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