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template<typename T> double NPTf<T>::getConservedQuantity(void){ |
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double conservedQuantity; |
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< |
double Energy; |
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> |
double totalEnergy; |
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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 trEta; |
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double a[3][3], b[3][3]; |
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< |
Energy = tStats->getTotalE(); |
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> |
totalEnergy = tStats->getTotalE(); |
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thermostat_kinetic = fkBT* tt2 * chi * chi / |
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(2.0 * eConvert); |
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barostat_potential = (targetPressure * tStats->getVolume() / p_convert) / |
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eConvert; |
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< |
conservedQuantity = Energy + thermostat_kinetic + thermostat_potential + |
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> |
conservedQuantity = totalEnergy + thermostat_kinetic + thermostat_potential + |
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barostat_kinetic + barostat_potential; |
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// cout.width(8); |