//---------------------------------------------------------
// init_filter
// sets up the time filtering operations in all objects
//---------------------------------------------------------
void ATC_CouplingEnergy::init_filter()
{
TimeIntegrator::TimeIntegrationType timeIntegrationType = timeIntegrators_[TEMPERATURE]->time_integration_type();
if (timeFilterManager_.end_equilibrate()) {
if (timeIntegrationType==TimeIntegrator::GEAR) {
if (equilibriumStart_) {
if (atomicRegulator_->regulator_target()==AtomicRegulator::DYNAMICS) { // based on FE equation
DENS_MAT vdotflamMat(-2.*(nodalAtomicFields_[TEMPERATURE].quantity())); // note 2 is for 1/2 vdotflam addition
atomicRegulator_->reset_lambda_contribution(vdotflamMat);
}
else { // based on MD temperature equation
DENS_MAT vdotflamMat(-1.*(nodalAtomicFields_[TEMPERATURE].quantity()));
atomicRegulator_->reset_lambda_contribution(vdotflamMat);
}
}
}
else if (timeIntegrationType==TimeIntegrator::FRACTIONAL_STEP) {
if (equilibriumStart_) {
DENS_MAT powerMat(-1.*(nodalAtomicFields_[TEMPERATURE].quantity()));
atomicRegulator_->reset_lambda_contribution(powerMat);
}
}
}
}
void ATC_TransferThermal::init_filter()
{
// NOTE assume total filtered time derivatives are zero
ATC_Transfer::init_filter();
if (integrationType_==TimeIntegrator::VERLET) {
// initialize restricted fields
// NOTE: comment in to initialize fieldRateNdOld_ to current time deriviative
// current assumption is that it is zero
//DenseMatrix<double> atomicPower(nLocal_,1);
//compute_atomic_power(atomicPower,
// lammpsInterface_->vatom(),
// lammpsInterface_->fatom());
//restrict(atomicPower,fieldRateNdOld_[TEMPERATURE]);
//fieldRateNdOld *= 2.;
DENS_MAT atomicKineticEnergy(nLocal_,1);
DENS_MAT nodalAtomicTemperature(nNodes_,1);
compute_atomic_temperature(atomicKineticEnergy,
lammpsInterface_->vatom());
restrict(atomicKineticEnergy, nodalAtomicTemperature);
nodalAtomicTemperature *= 2.;
fieldNdOld_[TEMPERATURE] = nodalAtomicTemperature;
}
if (timeFilterManager_.end_equilibrate()) { // set up correct initial lambda power to enforce initial temperature rate of 0
if (integrationType_==TimeIntegrator::VERLET) {
if (equilibriumStart_) {
if (thermostat_.get_thermostat_type()==Thermostat::FLUX) { // based on FE equation
DENS_MAT vdotflamMat(-2.*fieldRateNdFiltered_[TEMPERATURE]); // note 2 is for 1/2 vdotflam addition
thermostat_.reset_lambda_power(vdotflamMat);
}
else { // based on MD temperature equation
DENS_MAT vdotflamMat(-1.*fieldRateNdFiltered_[TEMPERATURE]);
thermostat_.reset_lambda_power(vdotflamMat);
}
}
}
}
else { // set up space for filtered atomic power
// should set up all data structures common to equilibration and filtering,
// specifically filtered atomic power
if (integrationType_==TimeIntegrator::FRACTIONAL_STEP) {
dot_atomicTemp.reset(nNodes_,1);
dot_atomicTempOld.reset(nNodes_,1);
dot_dot_atomicTemp.reset(nNodes_,1);
dot_dot_atomicTempOld.reset(nNodes_,1);
}
}
}
