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Viewing changes to src/bin/cints/Default_Deriv2/oe_deriv2.c

  • Committer: Bazaar Package Importer
  • Author(s): Michael Banck
  • Date: 2008-06-07 16:49:57 UTC
  • mfrom: (2.1.2 hardy)
  • Revision ID: james.westby@ubuntu.com-20080607164957-8pifvb133yjlkagn
Tags: 3.3.0-3
http://bugs.debian.org/464867
* debian/rules (DEB_MAKE_CHECK_TARGET): Do not abort test suite on
  failures.
* debian/rules (DEB_CONFIGURE_EXTRA_FLAGS): Set ${bindir} to /usr/lib/psi.
* debian/rules (install/psi3): Move psi3 file to /usr/bin.
* debian/patches/07_464867_move_executables.dpatch: New patch, add
  /usr/lib/psi to the $PATH, so that the moved executables are found.
  (closes: #464867)
* debian/patches/00list: Adjusted.

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src/bin/cints/Default_Deriv2/oe_deriv2.c
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                     struct coordinates PB);
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static double f_n(int k, int l1, int l2, double A, double B);
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static double int_pow(double a, int p);
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static double ***init_box(int a, int b, int c);
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static void free_box(double ***box, int a, int b);
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/*-------------------------------------------------------------
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  This function computes derivatives of one-electron integrals
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   double ab2;
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   double tmp;
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   double inorm, jnorm, over_pf;
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   double norm_pf, normover_pf, dens_pf, wdens_pf, zdens_pf, znormover_pf;
 
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   double norm_pf, normover_pf, dens_pf, wdens_pf, zdens_pf, znormover_pf, hds_norm_pf;
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   double twozeta_a, twozeta_b, upuppfac, updownpfac, s_int, t_int, v_int;
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   double *ptr1, *ptr2, norm1, norm12;
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   double ***AI0;
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                    dens_pf *= norm_pf;
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                    wdens_pf = (-1.0)*Lagr[I][J];
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                    wdens_pf *= norm_pf;
 
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                    hds_norm_pf = norm_pf;
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                    if (I != J) {
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                      dens_pf *= 2.0;
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                      wdens_pf *= 2.0;
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                      wdens_pf *= 0.5;
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                    /*----------------------------------
 
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                      Half-derivative overap integrals
 
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                     ----------------------------------*/
 
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                    /*--- d/dAx ---*/
 
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                    tmp = 2.0*a1*overlap_int(a1, l1+1, m1, n1, inorm, a2, l2, m2, 
 
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                                             n2, jnorm, AB, PA, PB);
 
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                    if (l1)
 
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                      tmp -= l1*overlap_int(a1, l1-1, m1, n1, inorm, a2, l2, m2, 
 
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                                            n2, jnorm, AB, PA, PB);
 
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                    HDS[coord_ax][I][J] += tmp*hds_norm_pf;
 
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                    /*--- d/dAy ---*/
 
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                    tmp = 2.0*a1*overlap_int(a1, l1, m1+1, n1, inorm, a2, l2, m2, 
 
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                                             n2, jnorm, AB, PA, PB);
 
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                    if (m1)
 
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                      tmp -= m1*overlap_int(a1, l1, m1-1, n1, inorm, a2, l2, m2, 
 
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                                            n2, jnorm, AB, PA, PB);
 
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                    HDS[coord_ay][I][J] += tmp*hds_norm_pf;
 
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                    /*--- d/dAz ---*/
 
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                    tmp = 2.0*a1*overlap_int(a1, l1, m1, n1+1, inorm, a2, l2, m2, 
 
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                                             n2, jnorm, AB, PA, PB);
 
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                    if (n1)
 
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                      tmp -= n1*overlap_int(a1, l1, m1, n1-1, inorm, a2, l2, m2, 
 
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                                            n2, jnorm, AB, PA, PB);
 
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                    HDS[coord_az][I][J] += tmp*hds_norm_pf;
 
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                    if(I != J) {
 
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                      /*--- d/dAx ---*/
 
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                      tmp = 2.0*a2*overlap_int(a2, l2+1, m2, n2, jnorm, a1, l1, m1,
 
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                                               n1, inorm, AB, PB, PA);
 
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                      if (l2)
 
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                        tmp -= l2*overlap_int(a2, l2-1, m2, n2, jnorm, a1, l1, m1,
 
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                                              n1, inorm, AB, PB, PA);
 
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                      HDS[coord_bx][J][I] += tmp*hds_norm_pf;
 
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                      /*--- d/dAy ---*/
 
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                      tmp = 2.0*a2*overlap_int(a2, l2, m2+1, n2, jnorm, a1, l1, m1,
 
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                                               n1, inorm, AB, PB, PA);
 
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                      if (m2)
 
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                        tmp -= m2*overlap_int(a2, l2, m2-1, n2, jnorm, a1, l1, m1,
 
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                                              n1, inorm, AB, PB, PA);
 
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                      HDS[coord_by][J][I] += tmp*hds_norm_pf;
 
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                      /*--- d/dAz ---*/
 
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                      tmp = 2.0*a2*overlap_int(a2, l2, m2, n2+1, jnorm, a1, l1, m1,
 
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                                               n1, inorm, AB, PB, PA);
 
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                      if (n2)
 
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                        tmp -= n2*overlap_int(a2, l2, m2, n2-1, jnorm, a1, l1, m1,
 
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                                              n1, inorm, AB, PB, PA);
 
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                      HDS[coord_bz][J][I] += tmp*hds_norm_pf;
 
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                    }
 
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                    /*----------------------------------
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                      First derivative overap integrals
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                     ----------------------------------*/
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                    /*--- d/dAx ---*/
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  return b;
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}
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double ***init_box(int a, int b, int c)
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{
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  int i,j,k;
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  double ***box;
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  box = (double ***) malloc(sizeof(double **)*a);
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  for(i=0;i<a;i++)
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    box[i] = (double **) malloc(sizeof(double *)*b);
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  for(i=0;i<a;i++)
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    for(j=0;j<b;j++) {
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        box[i][j] = (double *) malloc(sizeof(double)*c);
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        bzero((char *) box[i][j],sizeof(double)*c);
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    }
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1585
 
  return box;
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}
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void free_box(double ***box, int a, int b)
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{
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  int i,j;
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  for(i=0;i<a;i++)
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    for(j=0;j<b;j++)
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      free(box[i][j]);
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  for(i=0;i<a;i++)
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    free(box[i]); 
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  free(box);
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  return;
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}
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