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namespace oopse { |
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< |
double NPTxyz::calcConservedQuantity(){ |
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> |
RealType NPTxyz::calcConservedQuantity(){ |
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// We need NkBT a lot, so just set it here: This is the RAW number |
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// of integrableObjects, so no subtraction or addition of constraints or |
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// of freedom). |
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fkBT = info_->getNdf()*OOPSEConstant::kB *targetTemp; |
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< |
double conservedQuantity; |
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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 barostat_potential; |
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< |
double trEta; |
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> |
RealType conservedQuantity; |
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> |
RealType totalEnergy; |
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> |
RealType thermostat_kinetic; |
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> |
RealType thermostat_potential; |
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> |
RealType barostat_kinetic; |
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> |
RealType barostat_potential; |
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> |
RealType trEta; |
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totalEnergy = thermo.getTotalE(); |
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thermostat_potential = fkBT* integralOfChidt / OOPSEConstant::energyConvert; |
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< |
SquareMatrix<double, 3> tmp = eta.transpose() * eta; |
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> |
SquareMatrix<RealType, 3> tmp = eta.transpose() * eta; |
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trEta = tmp.trace(); |
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barostat_kinetic = NkBT * tb2 * trEta /(2.0 * OOPSEConstant::energyConvert); |
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int i,j,k; |
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Mat3x3d scaleMat; |
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< |
double eta2ij, scaleFactor; |
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< |
double bigScale, smallScale, offDiagMax; |
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> |
RealType eta2ij, scaleFactor; |
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> |
RealType bigScale, smallScale, offDiagMax; |
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Mat3x3d hm; |
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Mat3x3d hmnew; |
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