| 104 |
|
template<typename T> double NPTi<T>::getConservedQuantity(void){ |
| 105 |
|
|
| 106 |
|
double conservedQuantity; |
| 107 |
– |
double Three_NkBT; |
| 107 |
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double Energy; |
| 108 |
|
double thermostat_kinetic; |
| 109 |
|
double thermostat_potential; |
| 110 |
|
double barostat_kinetic; |
| 111 |
|
double barostat_potential; |
| 112 |
< |
double tb2; |
| 114 |
< |
double eta2; |
| 115 |
< |
|
| 112 |
> |
|
| 113 |
|
Energy = tStats->getTotalE(); |
| 114 |
|
|
| 115 |
< |
thermostat_kinetic = fkBT* tauThermostat * tauThermostat * chi * chi / |
| 115 |
> |
thermostat_kinetic = fkBT* tt2 * chi * chi / |
| 116 |
|
(2.0 * eConvert); |
| 117 |
|
|
| 118 |
|
thermostat_potential = fkBT* integralOfChidt / eConvert; |
| 119 |
|
|
| 120 |
|
|
| 121 |
< |
barostat_kinetic = 3.0 * NkBT * tauBarostat * tauBarostat * eta * eta / |
| 121 |
> |
barostat_kinetic = 3.0 * NkBT * tb2 * eta * eta / |
| 122 |
|
(2.0 * eConvert); |
| 123 |
|
|
| 124 |
|
barostat_potential = (targetPressure * tStats->getVolume() / p_convert) / |
