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template<typename T> double NPTi<T>::getConservedQuantity(void){ |
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|
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double conservedQuantity; |
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+ |
double LkBT; |
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double fkBT; |
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double f1kBT; |
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double f2kBT; |
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double NkBT; |
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double Energy; |
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double thermostat_kinetic; |
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double thermostat_potential; |
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double barostat_kinetic; |
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double barostat_potential; |
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double tb2; |
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double eta2; |
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double E_NPT; |
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double U; |
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double TS; |
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double PV; |
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double extra; |
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> |
|
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LkBT = (double)(info->getNDF() + 4) * kB * targetTemp; // 3N + 1 |
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fkBT = (double)(info->getNDF() ) * kB * targetTemp; // 3N - 3 |
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f1kBT = (double)(info->getNDF()+ 1) * kB * targetTemp; // 3N - 3 + 1 |
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NkBT = (double)(info->getNDF() + 3) * kB * targetTemp; // 3N |
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f2kBT = (double)(info->getNDF()+ 2) * kB * targetTemp; // 3N - 3 + 1 |
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|
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U = tStats->getTotalE(); |
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Energy = tStats->getTotalE(); |
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|
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TS = fkBT * |
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(integralOfChidt + tauThermostat * tauThermostat * chi * chi / 2.0) / eConvert; |
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|
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PV = (targetPressure * tStats->getVolume() / p_convert) / eConvert; |
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< |
|
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tb2 = tauBarostat * tauBarostat; |
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eta2 = eta * eta; |
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> |
thermostat_kinetic = fkBT* tauThermostat * tauThermostat * chi * chi / |
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> |
(2.0 * eConvert); |
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|
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thermostat_potential = fkBT* integralOfChidt / eConvert; |
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|
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extra = ((double)info->ndfTrans * kB * targetTemp * tb2 * eta2 / 2.0) / eConvert; |
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|
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barostat_kinetic = fkBT * tauBarostat * tauBarostat * eta * eta / |
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(2.0 * eConvert); |
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+ |
|
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barostat_potential = (targetPressure * tStats->getVolume() / p_convert) / |
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eConvert; |
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+ |
|
| 425 |
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conservedQuantity = Energy + thermostat_kinetic + thermostat_potential + |
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barostat_kinetic + barostat_potential; |
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+ |
|
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cout.width(8); |
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cout.precision(8); |
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|
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< |
|
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< |
// cout << info->getTime() << "\t" |
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< |
// << chi << "\t" |
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< |
// << eta << "\t" |
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< |
// << U << "\t" |
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< |
// << TS << "\t" |
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< |
// << PV << "\t" |
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< |
// << extra << "\t" |
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< |
// << U+TS+PV+extra << endl; |
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> |
cerr << info->getTime() << "\t" << Energy << "\t" << thermostat_kinetic << |
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> |
"\t" << thermostat_potential << "\t" << barostat_kinetic << |
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> |
"\t" << barostat_potential << "\t" << conservedQuantity << endl; |
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|
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conservedQuantity = U+TS+PV+extra; |
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return conservedQuantity; |
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} |
