void main(int argc, char *argv[])
{
int Ntemp = NTEMP;
/* double temp[NTEMP] = {3.0E+3, 5.0E+3, 7.0E+3, 1.0E+4, 2.0E+4,
3.0E+4, 1.0E+5}; */
double temp[NTEMP] = {1264.9, 2249.4, 4000.0, 7113.1, 12649.1, 22493.6, 40000.0,
71131.1, 126491.0, 224936.0, 400000.0, 711312.0, 1264910.0};
FILE *fp_out;
Atom atom;
commandline.quiet = FALSE;
commandline.logfile = stderr;
if (argc >=3) {
if ((fp_out = fopen(argv[2], "w")) == NULL) {
sprintf(messageStr, "Unable to open output file %s", argv[1]);
Error(ERROR_LEVEL_2, argv[0], messageStr);
}
} else if (argc == 2)
fp_out = stdout;
else {
fprintf(stderr, " Usage: %s atomFile [outFile]\n", argv[0]);
exit(0);
}
rawAtom(&atom, argv[1]);
E_Rydberg = E_RYDBERG / (1.0 + M_ELECTRON / (atom.weight * AMU));
quantumNumbers(&atom);
crossSection(&atom, Ntemp, temp, fp_out);
fclose(fp_out);
}
//------------------------------------------------------------------------------
double HydrogenLike::evaluate(const vec &r)
{
int dim = r.n_rows;
double laguerre = 1;
double rNorm = norm(r,2);
for(int d=0; d<dim; d++){
laguerre *= laguerrePolynomial(quantumNumbers(d+1), r(d));
}
return laguerre*exp(-rNorm);
}
