| 255 |
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template<typename T> double NVT<T>::getConservedQuantity(void){ |
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|
|
| 257 |
|
double conservedQuantity; |
| 258 |
< |
double E_NVT; |
| 259 |
< |
|
| 260 |
< |
//HNVE |
| 261 |
< |
conservedQuantity = tStats->getTotalE(); |
| 262 |
< |
//HNVE |
| 263 |
< |
|
| 264 |
< |
E_NVT = (info->getNDF() * kB * targetTemp * |
| 265 |
< |
(integralOfChidt + tauThermostat * tauThermostat * chi * chi / 2.0 )) / eConvert; |
| 258 |
> |
double fkBT; |
| 259 |
> |
double Energy; |
| 260 |
> |
double thermostat_kinetic; |
| 261 |
> |
double thermostat_potential; |
| 262 |
|
|
| 263 |
< |
conservedQuantity += E_NVT; |
| 263 |
> |
fkBT = (double)(info->getNDF() ) * kB * targetTemp; |
| 264 |
> |
|
| 265 |
> |
Energy = tStats->getTotalE(); |
| 266 |
|
|
| 267 |
< |
//cerr << info->getTime() << "\t" << chi << "\t" << integralOfChidt << "\t" << E_NVT << endl; |
| 267 |
> |
thermostat_kinetic = fkBT* tauThermostat * tauThermostat * chi * chi / |
| 268 |
> |
(2.0 * eConvert); |
| 269 |
|
|
| 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; |
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+ |
|
| 277 |
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return conservedQuantity; |
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} |
