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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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< |
|
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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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< |
FluctuatingChargeParameters* fqParams = simParams->getFluctuatingChargeParameters(); |
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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 (!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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< |
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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< |
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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|
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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; |
