| 35 |
|
* |
| 36 |
|
* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 37 |
|
* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
| 38 |
< |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
| 38 |
> |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
| 39 |
|
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
|
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
|
*/ |
| 42 |
< |
|
| 42 |
> |
|
| 43 |
> |
#include "config.h" |
| 44 |
|
#include <stdio.h> |
| 45 |
|
#include <cmath> |
| 46 |
|
#include <limits> |
| 68 |
|
// |
| 69 |
|
RealType SphericalHarmonic::LegendreP(int l,int m, RealType x) { |
| 70 |
|
|
| 71 |
< |
RealType temp1, temp2, temp3, temp4, result; |
| 71 |
< |
RealType temp5; |
| 72 |
< |
int i, ll; |
| 71 |
> |
RealType result; |
| 72 |
|
|
| 73 |
|
if (fabs(x) > 1.0) { |
| 74 |
|
printf("LegendreP: x out of range: l = %d\tm = %d\tx = %lf\n", l, m, x); |
| 84 |
|
printf("LegendreP: m < 0: l = %d\tm = %d\tx = %lf\n", l, m, x); |
| 85 |
|
return std::numeric_limits <RealType>:: quiet_NaN(); |
| 86 |
|
} else { |
| 87 |
+ |
RealType temp1, temp2, temp3, temp4, temp5; |
| 88 |
|
temp3=1.0; |
| 89 |
|
|
| 90 |
|
if (m>0) { |
| 91 |
|
temp1=sqrt(1.0-pow(x,2)); |
| 92 |
|
temp5 = 1.0; |
| 93 |
< |
for (i=1;i<=m;++i) { |
| 93 |
> |
for (int i=1;i<=m;++i) { |
| 94 |
|
temp3 *= -temp5*temp1; |
| 95 |
|
temp5 += 2.0; |
| 96 |
|
} |
| 102 |
|
if (l==(m+1)) { |
| 103 |
|
result = temp4; |
| 104 |
|
} else { |
| 105 |
< |
for (ll=(m+2);ll<=l;++ll) { |
| 105 |
> |
for (int ll=(m+2);ll<=l;++ll) { |
| 106 |
|
temp2 = (x*(2.*ll-1.)*temp4-(ll+m-1.)*temp3)/(RealType)(ll-m); |
| 107 |
|
temp3=temp4; |
| 108 |
|
temp4=temp2; |
