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#include <cmath> |
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#include <math.h> |
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#include "Atom.hpp" |
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#include "SRI.hpp" |
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#include "AbstractClasses.hpp" |
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template<typename T> double NPTi<T>::getConservedQuantity(void){ |
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double conservedQuantity; |
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double Three_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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Energy = tStats->getTotalE(); |
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thermostat_kinetic = fkBT* tauThermostat * tauThermostat * chi * chi / |
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thermostat_kinetic = fkBT* tt2 * chi * chi / |
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(2.0 * eConvert); |
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thermostat_potential = fkBT* integralOfChidt / eConvert; |
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barostat_kinetic = 3.0 * NkBT * tauBarostat * tauBarostat * eta * eta / |
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barostat_kinetic = 3.0 * NkBT * tb2 * eta * eta / |
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(2.0 * eConvert); |
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barostat_potential = (targetPressure * tStats->getVolume() / p_convert) / |