| 61 |
|
|
| 62 |
|
#include "config.h" |
| 63 |
|
#include <cmath> |
| 64 |
< |
#include <cstdlib> |
| 64 |
> |
#include <iostream> |
| 65 |
|
#include "math/Factorials.hpp" |
| 66 |
|
|
| 67 |
|
#ifndef NONBONDED_SLATERINTEGRALS_HPP |
| 94 |
|
{ |
| 95 |
|
RealType Term = 1.; |
| 96 |
|
RosenA_ = Term; |
| 97 |
< |
for (unsigned nu=1; nu<=n; nu++) |
| 97 |
> |
for (int nu=1; nu<=n; nu++) |
| 98 |
|
{ |
| 99 |
|
Term *= a / nu; |
| 100 |
|
RosenA_ += Term; |
| 173 |
|
* @note N. Rosen, Phys. Rev., 38 (1931), 255 |
| 174 |
|
*/ |
| 175 |
|
inline RealType RosenD(int m, int n, int p) |
| 176 |
– |
// [?ERROR?] can't return int |
| 176 |
|
{ |
| 178 |
– |
printf("RosenD\n"); |
| 179 |
– |
exit(0); |
| 177 |
|
if (m+n+p > maxFact) |
| 178 |
|
{ |
| 179 |
|
printf("Error, arguments exceed maximum factorial computed %d > %d\n", m+n+p, maxFact); |
| 233 |
|
else |
| 234 |
|
{ |
| 235 |
|
// Not implemented |
| 236 |
< |
printf("ERROR, sSTOCoulInt cannot compute from arguments\n"); |
| 237 |
< |
printf("a = %lf b = %lf m = %d n = %d R = %lf\n",a, b, m, n, R); |
| 238 |
< |
exit(0); |
| 236 |
> |
cerr << "ERROR, sSTOCoulInt cannot compute from arguments\n"; |
| 237 |
> |
cerr << "a = " << a << "\tb = " << b << "\tm = " << m <<"\tn = " << n << "\t R = " << R << "\n"; |
| 238 |
> |
//printf("ERROR, sSTOCoulInt cannot compute from arguments\n"); |
| 239 |
> |
//printf("a = %lf b = %lf m = %d n = %d R = %lf\n",a, b, m, n, R); |
| 240 |
> |
//exit(0); |
| 241 |
|
} |
| 242 |
|
} |
| 243 |
|
else |
