Ejemplo n.º 1
0
double doublefact(int n){

  if(n==-1) return 1;
  else if (n==0) return 1; 
  else if (n==1) return 1;  
  else return n*doublefact(n-2);
}
Ejemplo n.º 2
0
double  volintegral (double d1, double d2, double d3, int l, int m, int n, int shape)
{
  if ((l%2==1) || (m%2==1) || (n%2==1)) return 0.0; 
  else 
    switch (shape) {
      /* ell. cylinder shape */
    case 1: return 4.0*PI*pow(d1, l+1)*pow(d2, m+1)*pow(d3, n+1)/(double)(n+1)
	      *doublefact(l-1)*doublefact(m-1)/doublefact(l+m+2);
    /* spheroid shape */
    case 2:  return 4.0*PI*pow(d1, l+1)*pow(d2, m+1)*pow(d3, n+1)
	       *doublefact(l-1)*doublefact(m-1)*doublefact(n-1)/
	       doublefact(l+m+n+3);
    /* rp shape */
    default: return 8.0/((l+1)*(m+1)*(n+1))*pow(d1, l+1)*pow(d2,m+1)*
	       pow(d3, n+1);
    }
}
Ejemplo n.º 3
0
std::vector<contr_t> slater_fit_midpoint(double zeta, int am, int nf) {
  // Returned basis
  std::vector<contr_t> ret(nf);

  // Weight must have decayed to
  const double decayfac=1e-6;
  // Determine the limits
  double min, max;
  determine_slater_limits(zeta,am,decayfac,min,max);

  // Convert to logarithm scale used in the integration
  min=log10(min);
  max=log10(max);
  //  printf("lower=%e, max at %e, upper=%e\n",min,log10(maxz),max);

  // Quadrature points
  std::vector<double> lga(nf);
  double dlga=(max-min)/nf;

  // Form quadrature points
  for(int i=0;i<nf;i++) {
    lga[i]=min+(i+0.5)*dlga;
    ret[i].z=pow(10.0,lga[i]);
  }

  // Initialize weights
  for(int i=0;i<nf;i++) {
    ret[i].c=0.0;
  }

  // Common factor is
  double cfac=pow(zeta,am+5.0/2.0)/(pow(2.0,5.0/4.0)*pow(M_PI,1.0/4.0))*sqrt(doublefact(2*am+1)/fact(2*am+2))/log(10.0)*dlga;

  // Calculate weights using midpoint method
  for(int i=0;i<nf;i++)
    ret[i].c=cfac*calc_slater_weight(zeta,ret[i].z,am);


  return ret;
}