| 130 |
|
void NPTf::getPosScale(const Vector3d& pos, const Vector3d& COM, int index, Vector3d& sc) { |
| 131 |
|
|
| 132 |
|
/**@todo */ |
| 133 |
< |
Vector3d rj = (oldPos[index] + pos)/2.0 -COM; |
| 133 |
> |
Vector3d rj = (oldPos[index] + pos)/(RealType)2.0 -COM; |
| 134 |
|
sc = eta * rj; |
| 135 |
|
} |
| 136 |
|
|
| 140 |
|
int j; |
| 141 |
|
int k; |
| 142 |
|
Mat3x3d scaleMat; |
| 143 |
< |
double eta2ij; |
| 144 |
< |
double bigScale, smallScale, offDiagMax; |
| 143 |
> |
RealType eta2ij; |
| 144 |
> |
RealType bigScale, smallScale, offDiagMax; |
| 145 |
|
Mat3x3d hm; |
| 146 |
|
Mat3x3d hmnew; |
| 147 |
|
|
| 230 |
|
|
| 231 |
|
bool NPTf::etaConverged() { |
| 232 |
|
int i; |
| 233 |
< |
double diffEta, sumEta; |
| 233 |
> |
RealType diffEta, sumEta; |
| 234 |
|
|
| 235 |
|
sumEta = 0; |
| 236 |
|
for(i = 0; i < 3; i++) { |
| 242 |
|
return ( diffEta <= etaTolerance ); |
| 243 |
|
} |
| 244 |
|
|
| 245 |
< |
double NPTf::calcConservedQuantity(){ |
| 245 |
> |
RealType NPTf::calcConservedQuantity(){ |
| 246 |
|
|
| 247 |
|
chi= currentSnapshot_->getChi(); |
| 248 |
|
integralOfChidt = currentSnapshot_->getIntegralOfChiDt(); |
| 258 |
|
// of freedom). |
| 259 |
|
fkBT = info_->getNdf()*OOPSEConstant::kB *targetTemp; |
| 260 |
|
|
| 261 |
< |
double conservedQuantity; |
| 262 |
< |
double totalEnergy; |
| 263 |
< |
double thermostat_kinetic; |
| 264 |
< |
double thermostat_potential; |
| 265 |
< |
double barostat_kinetic; |
| 266 |
< |
double barostat_potential; |
| 267 |
< |
double trEta; |
| 261 |
> |
RealType conservedQuantity; |
| 262 |
> |
RealType totalEnergy; |
| 263 |
> |
RealType thermostat_kinetic; |
| 264 |
> |
RealType thermostat_potential; |
| 265 |
> |
RealType barostat_kinetic; |
| 266 |
> |
RealType barostat_potential; |
| 267 |
> |
RealType trEta; |
| 268 |
|
|
| 269 |
|
totalEnergy = thermo.getTotalE(); |
| 270 |
|
|
| 272 |
|
|
| 273 |
|
thermostat_potential = fkBT* integralOfChidt / OOPSEConstant::energyConvert; |
| 274 |
|
|
| 275 |
< |
SquareMatrix<double, 3> tmp = eta.transpose() * eta; |
| 275 |
> |
SquareMatrix<RealType, 3> tmp = eta.transpose() * eta; |
| 276 |
|
trEta = tmp.trace(); |
| 277 |
|
|
| 278 |
|
barostat_kinetic = NkBT * tb2 * trEta /(2.0 * OOPSEConstant::energyConvert); |
