00001
00005 #include <cmath>
00006 #include <stdio.h>
00007 #include <stdlib.h>
00008 #include <libipv1/ip_lib.h>
00009 #include <libciomr/libciomr.h>
00010 #include <libqt/qt.h>
00011
00012 #include"defines.h"
00013 #define EXTERN
00014 #include"global.h"
00015 #include <stdexcept>
00016
00017
00018 namespace psi { namespace CINTS {
00019
00020 double calc_exp_basis(int shell_num, double rr){
00021
00022 int i;
00023 int shell_type;
00024 int shell_start;
00025 int shell_end;
00026 double expon,coeff;
00027 double bastmp;
00028
00029 shell_type = BasisSet.shells[shell_num].am;
00030 shell_start = BasisSet.shells[shell_num].fprim-1;
00031 shell_end = shell_start+BasisSet.shells[shell_num].n_prims;
00032
00033 bastmp = 0.0;
00034 for(i=shell_start;i<shell_end;i++){
00035 expon = -BasisSet.cgtos[i].exp;
00036 coeff = BasisSet.cgtos[i].ccoeff[shell_type-1];
00037 bastmp += coeff*exp(expon*rr);
00038 }
00039
00040 return bastmp;
00041 }
00042
00043 double calc_radial_bas(int shell_num, double rr, double r){
00044
00045 int i;
00046 int shell_type;
00047 int end;
00048 double bastmp;
00049
00050 shell_type = BasisSet.shells[BasisSet.am2shell[shell_num]].am-1;
00051 bastmp = calc_exp_basis(shell_num,rr);
00052 for(i=0;i<shell_type;i++)
00053 bastmp *= r;
00054
00055 return bastmp;
00056 }
00057
00058 };
00059
00060 };
