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namespace OpenMD { |
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|
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< |
FluctuatingChargeNVT::FluctuatingChargeNVT(SimInfo* info) : |
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< |
FluctuatingChargePropagator(info), chiTolerance_ (1e-6), maxIterNum_(4), |
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< |
thermo(info), |
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> |
FluctuatingChargeNVT::FluctuatingChargeNVT(SimInfo* info, ForceManager* fm) : |
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> |
FluctuatingChargePropagator(info, fm), chiTolerance_ (1e-6), |
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> |
maxIterNum_(4), thermo(info), |
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currentSnapshot_(info->getSnapshotManager()->getCurrentSnapshot()) { |
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< |
|
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< |
if (info_->usesFluctuatingCharges()) { |
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< |
if (info_->getNFluctuatingCharges() > 0) { |
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< |
|
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< |
hasFlucQ_ = true; |
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< |
Globals* simParams = info_->getSimParams(); |
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< |
|
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< |
if (simParams->haveDt()) { |
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< |
dt_ = simParams->getDt(); |
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< |
dt2_ = dt_ * 0.5; |
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< |
} else { |
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< |
sprintf(painCave.errMsg, |
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"FluctuatingChargeNVT Error: dt is not set\n"); |
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< |
painCave.isFatal = 1; |
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simError(); |
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} |
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> |
|
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> |
if (hasFlucQ_) { |
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> |
if (info_->getSimParams()->haveDt()) { |
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> |
dt_ = info_->getSimParams()->getDt(); |
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> |
dt2_ = dt_ * 0.5; |
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> |
} else { |
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> |
sprintf(painCave.errMsg, |
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> |
"FluctuatingChargeNVT Error: dt is not set\n"); |
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painCave.isFatal = 1; |
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> |
simError(); |
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> |
} |
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> |
|
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> |
if (!info_->getSimParams()->getUseIntialExtendedSystemState()) { |
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> |
currentSnapshot_->setChiElectronic(0.0); |
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> |
currentSnapshot_->setIntegralOfChiElectronicDt(0.0); |
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> |
} |
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> |
|
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> |
if (!fqParams_->haveTargetTemp()) { |
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> |
sprintf(painCave.errMsg, "You can't use the FluctuatingChargeNVT " |
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> |
"propagator without a flucQ.targetTemp!\n"); |
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> |
painCave.isFatal = 1; |
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> |
painCave.severity = OPENMD_ERROR; |
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> |
simError(); |
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> |
} else { |
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> |
targetTemp_ = fqParams_->getTargetTemp(); |
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> |
} |
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> |
|
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> |
// We must set tauThermostat. |
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> |
|
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> |
if (!fqParams_->haveTauThermostat()) { |
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> |
sprintf(painCave.errMsg, "If you use the FluctuatingChargeNVT\n" |
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> |
"\tpropagator, you must set flucQ.tauThermostat .\n"); |
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|
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< |
if (!simParams->getUseIntialExtendedSystemState()) { |
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< |
currentSnapshot_->setChiElectronic(0.0); |
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< |
currentSnapshot_->setIntegralOfChiElectronicDt(0.0); |
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< |
} |
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< |
|
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< |
if (!simParams->haveFlucQTargetTemp()) { |
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sprintf(painCave.errMsg, "You can't use the FluctuatingChargeNVT " |
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< |
"propagator without a flucQ.targetTemp!\n"); |
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< |
painCave.isFatal = 1; |
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< |
painCave.severity = OPENMD_ERROR; |
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< |
simError(); |
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< |
} else { |
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< |
targetTemp_ = simParams->getFlucQTargetTemp(); |
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< |
} |
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< |
|
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< |
// We must set tauThermostat. |
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< |
|
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< |
if (!simParams->haveFlucQtauThermostat()) { |
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< |
sprintf(painCave.errMsg, "If you use the FluctuatingChargeNVT\n" |
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< |
"\tpropagator, you must set flucQ.tauThermostat .\n"); |
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< |
|
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< |
painCave.severity = OPENMD_ERROR; |
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< |
painCave.isFatal = 1; |
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< |
simError(); |
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< |
} else { |
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< |
tauThermostat_ = simParams->getFlucQtauThermostat(); |
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< |
} |
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< |
updateSizes(); |
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> |
painCave.severity = OPENMD_ERROR; |
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> |
painCave.isFatal = 1; |
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> |
simError(); |
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> |
} else { |
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> |
tauThermostat_ = fqParams_->getTauThermostat(); |
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} |
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< |
} |
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> |
updateSizes(); |
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> |
} |
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} |
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void FluctuatingChargeNVT::initialize() { |
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< |
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< |
if (!hasFlucQ_) return; |
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< |
|
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< |
SimInfo::MoleculeIterator i; |
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< |
Molecule::FluctuatingChargeIterator j; |
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Molecule* mol; |
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Atom* atom; |
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< |
|
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< |
for (mol = info_->beginMolecule(i); mol != NULL; |
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< |
mol = info_->nextMolecule(i)) { |
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< |
for (atom = mol->beginFluctuatingCharge(j); atom != NULL; |
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< |
atom = mol->nextFluctuatingCharge(j)) { |
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< |
atom->setFlucQPos(0.0); |
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< |
atom->setFlucQVel(0.0); |
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< |
} |
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< |
} |
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< |
|
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< |
cerr << "Yeah, you should probably implement this\n"; |
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> |
FluctuatingChargePropagator::initialize(); |
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} |
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+ |
|
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void FluctuatingChargeNVT::moveA() { |
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if (!hasFlucQ_) return; |
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RealType integralOfChidt = currentSnapshot_->getIntegralOfChiElectronicDt(); |
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RealType instTemp = thermo.getElectronicTemperature(); |
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cerr << "why are we here?\n"; |
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for (mol = info_->beginMolecule(i); mol != NULL; |
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mol = info_->nextMolecule(i)) { |
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cfrc = atom->getFlucQFrc(); |
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cmass = atom->getChargeMass(); |
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< |
// velocity half step |
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< |
cvel += dt2_ *PhysicalConstants::energyConvert/cmass*cfrc - dt2_*chi*cvel; |
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> |
cerr << atom->getType() << "\n"; |
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> |
cerr << "Before\n"; |
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> |
cerr << "cvel: " << cvel << "\tcpos: " << cpos << "\tcfrc: " << cfrc << "\tcmass: " << cmass << "\n"; |
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> |
|
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> |
// velocity half step |
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> |
cvel += dt2_ * cfrc / cmass - dt2_*chi*cvel; |
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// position whole step |
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cpos += dt_ * cvel; |
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< |
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> |
|
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> |
cerr << "After\n"; |
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> |
cerr << "cvel: " << cvel << "\tcpos: " << cpos << "\n\n"; |
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> |
|
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atom->setFlucQVel(cvel); |
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atom->setFlucQPos(cpos); |
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} |
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(tauThermostat_ * tauThermostat_); |
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integralOfChidt += chi * dt2_; |
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+ |
cerr << "Move A instTemp: " << instTemp << "\n"; |
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currentSnapshot_->setChiElectronic(chi); |
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currentSnapshot_->setIntegralOfChiElectronicDt(integralOfChidt); |
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for(int k = 0; k < maxIterNum_; k++) { |
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index = 0; |
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instTemp = thermo.getElectronicTemperature(); |
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< |
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> |
cerr << "MoveB instTemp: " << instTemp << "\n"; |
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// evolve chi another half step using the temperature at t + dt/2 |
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prevChi = chi; |
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chi = oldChi + dt2_ * (instTemp / targetTemp_ - 1.0) / |
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cmass = atom->getChargeMass(); |
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// velocity half step |
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< |
cvel = oldVel_[index] + dt2_/cmass*PhysicalConstants::energyConvert * cfrc - dt2_*chi*oldVel_[index]; |
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> |
cvel = oldVel_[index] + dt2_ * cfrc / cmass - dt2_*chi*oldVel_[index]; |
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atom->setFlucQVel(cvel); |
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++index; |
