| 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 |
|
/** |
| 226 |
|
* @param s the scalar value |
| 227 |
|
*/ |
| 228 |
|
inline void mul( const DynamicVector<Real>& v1, Real s) { |
| 229 |
+ |
this->resize(v1.size()); |
| 230 |
|
for (unsigned int i = 0; i < this->size(); i++) |
| 231 |
|
(*this)[i] = s * v1[i]; |
| 232 |
|
} |
| 272 |
|
inline DynamicVector<Real>& operator /=( Real s ) { |
| 273 |
|
div(s); |
| 274 |
|
return *this; |
| 275 |
+ |
} |
| 276 |
+ |
|
| 277 |
+ |
/** zero out the vector */ |
| 278 |
+ |
inline void setZero( ) { |
| 279 |
+ |
for (unsigned int i = 0; i < this->size(); i++) |
| 280 |
+ |
(*this)[i] = 0; |
| 281 |
|
} |
| 282 |
|
|
| 283 |
|
/** |
| 343 |
|
*/ |
| 344 |
|
template<typename Real> |
| 345 |
|
inline DynamicVector<Real> operator +(const DynamicVector<Real>& v1, const DynamicVector<Real>& v2) { |
| 346 |
< |
DynamicVector<Real> result; |
| 347 |
< |
|
| 346 |
> |
assert(v1.size() == v2.size()); |
| 347 |
> |
DynamicVector<Real>result(v1.size()); |
| 348 |
|
result.add(v1, v2); |
| 349 |
|
return result; |
| 350 |
|
} |
| 357 |
|
*/ |
| 358 |
|
template<typename Real> |
| 359 |
|
DynamicVector<Real> operator -(const DynamicVector<Real>& v1, const DynamicVector<Real>& v2) { |
| 360 |
< |
DynamicVector<Real> result; |
| 360 |
> |
assert(v1.size() == v2.size()); |
| 361 |
> |
DynamicVector<Real> result(v1.size()); |
| 362 |
|
result.sub(v1, v2); |
| 363 |
|
return result; |
| 364 |
|
} |
| 370 |
|
* @param s the scalar value |
| 371 |
|
*/ |
| 372 |
|
template<typename Real> |
| 373 |
< |
DynamicVector<Real> operator * ( const DynamicVector<Real>& v1, Real s) { |
| 374 |
< |
DynamicVector<Real> result; |
| 373 |
> |
DynamicVector<Real> operator *( const DynamicVector<Real>& v1, Real s) { |
| 374 |
> |
DynamicVector<Real> result(v1.size()); |
| 375 |
|
result.mul(v1,s); |
| 376 |
|
return result; |
| 377 |
|
} |
| 383 |
|
* @param v1 the source vector |
| 384 |
|
*/ |
| 385 |
|
template<typename Real> |
| 386 |
< |
DynamicVector<Real> operator * ( Real s, const DynamicVector<Real>& v1 ) { |
| 387 |
< |
DynamicVector<Real> result; |
| 386 |
> |
DynamicVector<Real> operator *( Real s, const DynamicVector<Real>& v1 ) { |
| 387 |
> |
DynamicVector<Real> result(v1.size()); |
| 388 |
|
result.mul(v1, s); |
| 389 |
|
return result; |
| 390 |
|
} |
| 396 |
|
* @param s the scalar value |
| 397 |
|
*/ |
| 398 |
|
template<typename Real> |
| 399 |
< |
DynamicVector<Real> operator / ( const DynamicVector<Real>& v1, Real s) { |
| 400 |
< |
DynamicVector<Real> result; |
| 399 |
> |
DynamicVector<Real> operator / ( const DynamicVector<Real>& v1, Real s) { |
| 400 |
> |
DynamicVector<Real> result(v1.size()); |
| 401 |
|
result.div( v1,s); |
| 402 |
|
return result; |
| 403 |
|
} |