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). |
39 |
< |
* [4] Vardeman & Gezelter, in progress (2009). |
39 |
> |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
40 |
> |
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
41 |
|
*/ |
42 |
|
|
43 |
|
/** |
274 |
|
* @return the first derivative of this polynomial |
275 |
|
*/ |
276 |
|
PolynomialType & getDerivative() { |
277 |
< |
Polynomial<Real> p(); |
277 |
> |
Polynomial<Real> p; |
278 |
|
|
279 |
|
typename Polynomial<Real>::const_iterator i; |
280 |
|
ExponentType exponent; |
337 |
|
Real fC0 = getCoefficient(0); |
338 |
|
roots.push_back( -fC0 / fC1); |
339 |
|
return roots; |
339 |
– |
} |
340 |
|
break; |
341 |
+ |
} |
342 |
|
case 2: { |
343 |
|
Real fC2 = getCoefficient(2); |
344 |
|
Real fC1 = getCoefficient(1); |
631 |
|
*/ |
632 |
|
template<typename Real> |
633 |
|
Polynomial<Real> getDerivative(const Polynomial<Real>& p1) { |
634 |
< |
Polynomial<Real> p(); |
634 |
> |
Polynomial<Real> p; |
635 |
|
|
636 |
|
typename Polynomial<Real>::const_iterator i; |
637 |
|
int exponent; |