| 108 |
|
dAtom->setA( A ); |
| 109 |
|
} |
| 110 |
|
} |
| 111 |
+ |
|
| 112 |
+ |
if (nConstrained){ |
| 113 |
+ |
constrainA(); |
| 114 |
+ |
} |
| 115 |
|
|
| 116 |
|
// Finally, evolve chi a half step (just like a velocity) using |
| 117 |
|
// temperature at time t, not time t+dt/2 |
| 194 |
|
} |
| 195 |
|
} |
| 196 |
|
|
| 197 |
+ |
if (nConstrained){ |
| 198 |
+ |
constrainB(); |
| 199 |
+ |
} |
| 200 |
+ |
|
| 201 |
|
if (fabs(prevChi - chi) <= chiTolerance) break; |
| 202 |
|
} |
| 203 |
|
|
| 255 |
|
template<typename T> double NVT<T>::getConservedQuantity(void){ |
| 256 |
|
|
| 257 |
|
double conservedQuantity; |
| 258 |
< |
double E_NVT; |
| 258 |
> |
double fkBT; |
| 259 |
> |
double Energy; |
| 260 |
> |
double thermostat_kinetic; |
| 261 |
> |
double thermostat_potential; |
| 262 |
|
|
| 263 |
< |
//HNVE |
| 264 |
< |
conservedQuantity = tStats->getTotalE(); |
| 265 |
< |
//HNVE |
| 255 |
< |
|
| 256 |
< |
E_NVT = (info->getNDF() * kB * targetTemp * |
| 257 |
< |
(integralOfChidt + tauThermostat * tauThermostat * chi * chi / 2.0 )) / eConvert; |
| 263 |
> |
fkBT = (double)(info->getNDF() ) * kB * targetTemp; |
| 264 |
> |
|
| 265 |
> |
Energy = tStats->getTotalE(); |
| 266 |
|
|
| 267 |
< |
conservedQuantity += E_NVT; |
| 267 |
> |
thermostat_kinetic = fkBT* tauThermostat * tauThermostat * chi * chi / |
| 268 |
> |
(2.0 * eConvert); |
| 269 |
|
|
| 270 |
< |
//cerr << info->getTime() << "\t" << chi << "\t" << integralOfChidt << "\t" << E_NVT << endl; |
| 270 |
> |
thermostat_potential = fkBT * integralOfChidt / eConvert; |
| 271 |
|
|
| 272 |
+ |
conservedQuantity = Energy + thermostat_kinetic + thermostat_potential; |
| 273 |
+ |
|
| 274 |
+ |
cerr << info->getTime() << "\t" << Energy << "\t" << thermostat_kinetic << |
| 275 |
+ |
"\t" << thermostat_potential << "\t" << conservedQuantity << endl; |
| 276 |
+ |
|
| 277 |
|
return conservedQuantity; |
| 278 |
|
} |
