``getallPsisdebug.c''

 

#include <stdio.h>
#include <math.h>
#include "p480.h"
#include "nrutil.h"

#define Nmx 400
main()
{
  /* Change of variables info */
  double *r,*dr;
  int N;

  /* Physics variables */
  double *V,Z;
  int lmax,*nmax,nmaxmax;
  double **E,***Psi;

  /* Working variables */
  int n,l,k;
  double x;

  /* Value of pi */
  const double pi=4.*atan(1.);

  /* Specifications for hydrogen */
  Z=1.;
  lmax=1;

  nmax=ivector(0,lmax);
  nmax[0]=1;
  nmax[1]=0;

  nmaxmax=0; /* Find max of all nmax's */
  for (l=0; l<=lmax; l++)
    if (nmax[l]>nmaxmax) nmaxmax=nmax[l];

  /* The rest is now general for ANY case */
  E=dmatrix(0,lmax,0,nmaxmax); /* Make space for E's and Psi's */
  Psi=d3tensor(0,lmax,0,nmaxmax,0,Nmx);

  /* Grid vectors */
  r=dvector(0,Nmx); 
  dr=dvector(0,Nmx);
  V=dvector(0,Nmx);

  /* Set up grid */
  N=400;
  for (k=0; k<=N; k++) {
    x=((double) k)/((double) N);
    r[k]=1./(1.-x)-1.-x-x*x;
    dr[k]=1./(1.-x)/(1.-x)-1.-2*x;
    V[k]=-Z/r[k];
  }
  V[0]=0.; dr[N]=0.;

  /* Test section */  
  getallEs(E,lmax,nmax,Z,V,r,dr,N);
  getallPsis(Psi,E,lmax,nmax,V,r,dr,N);

  for (k=0; k<=N; k++)
    printf("1s: %20.12f %15.12f %15.12f\n",r[k],Psi[0][0][k],
	   2*r[k]*exp(-r[k]));

  for (k=0; k<=N; k++)
    printf("2s: %20.12f %15.12f %15.12f\n",r[k],Psi[0][1][k],
	   r[k]*(r[k]-2.)*exp(-r[k]/2)/sqrt(8.));


  for (k=0; k<=N; k++)
    printf("2p: %20.12f %15.12f %15.12f\n",r[k],Psi[1][0][k],
	   r[k]*r[k]*exp(-r[k]/2)/sqrt(24.));

  /* Be a good citizen and clean up... */
  free_dvector(r,0,Nmx);
  free_dvector(dr,0,Nmx);
  free_dvector(V,0,Nmx);

  free_dmatrix(E,0,lmax,0,nmaxmax);
  free_d3tensor(Psi,0,lmax,0,nmaxmax,0,Nmx);
}