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lammps/lib/atc/ElectronHeatCapacity.h
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ElectronHeatCapacity.h
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#ifndef ELECTRON_HEAT_CAPACITY_H
#define ELECTRON_HEAT_CAPACITY_H
#include <map>
#include <string>
#include "ATC_TypeDefs.h"
#include "Material.h"
namespace ATC {
/**
* @class ElectronHeatCapacity
* @brief Base class for defining the heat capcity of the electron gas
*/
class ElectronHeatCapacity
{
public:
ElectronHeatCapacity() {};
virtual ~ElectronHeatCapacity() {};
/** computes heat capacity */
virtual void electron_heat_capacity(const FIELD_MATS &fields,
DENS_MAT &capacity)=0;
/** derivative of electron heat capacity */
virtual void D_electron_heat_capacity(const FIELD_MATS &fields,
const GRAD_FIELD_MATS &gradFields,
DENS_MAT_VEC & Dcapacity)=0;
/** computes thermal energy */
virtual void electron_thermal_energy(const FIELD_MATS &fields,
DENS_MAT &energy)=0;
};
//-------------------------------------------------------------------
/**
* @class ElectronHeatCapacityConstant
* @brief Class for a constant electron heat capacity
*/
class ElectronHeatCapacityConstant : public ElectronHeatCapacity
{
public:
ElectronHeatCapacityConstant(std::fstream &matfile,
std::map<std::string,double> & parameters);
virtual ~ElectronHeatCapacityConstant() {};
virtual void electron_heat_capacity(const FIELD_MATS &fields,
DENS_MAT &capacity)
{
FIELD_MATS::const_iterator etField = fields.find(ELECTRON_TEMPERATURE);
const DENS_MAT & T = etField->second;
capacity.resize(T.nRows(),T.nCols());
capacity = electronHeatCapacity_;
};
virtual void D_electron_heat_capacity(const FIELD_MATS &fields,
const GRAD_FIELD_MATS &gradFields,
DENS_MAT_VEC & Dcapacity)
{
FIELD_MATS::const_iterator etField = fields.find(ELECTRON_TEMPERATURE);
zeroWorkspace_.reset((etField->second).nRows(),(etField->second).nCols());
Dcapacity[0] = zeroWorkspace_;
Dcapacity[1] = zeroWorkspace_;
Dcapacity[2] = zeroWorkspace_;
}
virtual void electron_thermal_energy(const FIELD_MATS &fields,
DENS_MAT &energy)
{
FIELD_MATS::const_iterator etField = fields.find(ELECTRON_TEMPERATURE);
const DENS_MAT & T = etField->second;
energy = electronHeatCapacity_ * T;
};
protected:
double electronHeatCapacity_;
DENS_MAT zeroWorkspace_;
};
//-------------------------------------------------------------------
/**
* @class ElectronHeatCapacityLinear
* @brief Class for an electron capacity that is directly proportional to the electron temperature
*/
class ElectronHeatCapacityLinear : public ElectronHeatCapacity
{
public:
ElectronHeatCapacityLinear(std::fstream &matfile,
std::map<std::string,double> & parameters);
virtual ~ElectronHeatCapacityLinear() {};
virtual void electron_heat_capacity(const FIELD_MATS &fields,
DENS_MAT &capacity)
{
FIELD_MATS::const_iterator etField = fields.find(ELECTRON_TEMPERATURE);
const DENS_MAT & T = etField->second;
capacity = electronHeatCapacity_*T;
};
virtual void D_electron_heat_capacity(const FIELD_MATS &fields,
const GRAD_FIELD_MATS &gradFields,
DENS_MAT_VEC &Dcapacity)
{
GRAD_FIELD_MATS::const_iterator dEtField = gradFields.find(ELECTRON_TEMPERATURE);
const DENS_MAT_VEC & dT = dEtField->second;
Dcapacity[0] = electronHeatCapacity_ * dT[0];
Dcapacity[1] = electronHeatCapacity_ * dT[1];
Dcapacity[2] = electronHeatCapacity_ * dT[2];
}
virtual void electron_thermal_energy(const FIELD_MATS &fields,
DENS_MAT &energy)
{
FIELD_MATS::const_iterator etField = fields.find(ELECTRON_TEMPERATURE);
const DENS_MAT & T = etField->second;
energy = electronHeatCapacity_ * T;
energy *= T;
};
protected:
double electronHeatCapacity_;
};
//-------------------------------------------------------------------
/**
* @class ElectronHeatCapacityConstantAddDensity
* @brief Class for a constant electron specific heat capacity (i.e, does not include the electron density)
*/
class ElectronHeatCapacityConstantAddDensity : public ElectronHeatCapacityConstant
{
public:
ElectronHeatCapacityConstantAddDensity(std::fstream &matfile,
std::map<std::string,double> & parameters,
Material * material);
virtual ~ElectronHeatCapacityConstantAddDensity() {};
virtual void electron_heat_capacity(const FIELD_MATS &fields,
DENS_MAT &capacity)
{
ElectronHeatCapacityConstant::electron_heat_capacity(fields,capacity);
FIELD_MATS::const_iterator edField = fields.find(ELECTRON_DENSITY);
const DENS_MAT & density = edField->second;
capacity = capacity.mult_by_element(density);
};
virtual void D_electron_heat_capacity(const FIELD_MATS &fields,
const GRAD_FIELD_MATS &gradFields,
DENS_MAT_VEC &Dcapacity)
{
ElectronHeatCapacityConstant::D_electron_heat_capacity(fields,gradFields,Dcapacity);
FIELD_MATS::const_iterator edField = fields.find(ELECTRON_DENSITY);
const DENS_MAT & density = edField->second;
Dcapacity[0] *= density;
Dcapacity[1] *= density;
Dcapacity[2] *= density;
GRAD_FIELD_MATS::const_iterator dEdField = gradFields.find(ELECTRON_DENSITY);
const DENS_MAT_VEC & Ddensity = dEdField->second;
ElectronHeatCapacityConstant::electron_heat_capacity(fields,capacityMat_);
Dcapacity[0] += Ddensity[0].mult_by_element(capacityMat_);
Dcapacity[1] += Ddensity[1].mult_by_element(capacityMat_);
Dcapacity[2] += Ddensity[2].mult_by_element(capacityMat_);
}
virtual void electron_thermal_energy(const FIELD_MATS &fields,
DENS_MAT &energy)
{
ElectronHeatCapacityConstant::electron_thermal_energy(fields,energy);
FIELD_MATS::const_iterator edField = fields.find(ELECTRON_DENSITY);
const DENS_MAT & density = edField->second;
energy *= density;
};
protected:
Material * material_;
DENS_MAT capacityMat_; // avoid resizing if possible
};
//-------------------------------------------------------------------
/**
* @class ElectronHeatCapacityLinearAddDensity
* @brief Class for a electron specific heat capacity that is proportional to the temperature (i.e., does not include density)
*/
class ElectronHeatCapacityLinearAddDensity : public ElectronHeatCapacityLinear
{
public:
ElectronHeatCapacityLinearAddDensity(std::fstream &matfile,
std::map<std::string,double> & parameters,
Material * material);
virtual ~ElectronHeatCapacityLinearAddDensity() {};
virtual void electron_heat_capacity(const FIELD_MATS &fields,
DENS_MAT &capacity)
{
ElectronHeatCapacityLinear::electron_heat_capacity(fields,capacity);
FIELD_MATS::const_iterator edField = fields.find(ELECTRON_DENSITY);
const DENS_MAT & density = edField->second;
capacity *= density;
};
virtual void D_electron_heat_capacity(const FIELD_MATS &fields,
const GRAD_FIELD_MATS &gradFields,
DENS_MAT_VEC &Dcapacity)
{
ElectronHeatCapacityLinear::D_electron_heat_capacity(fields,gradFields,Dcapacity);
FIELD_MATS::const_iterator edField = fields.find(ELECTRON_DENSITY);
const DENS_MAT & density = edField->second;
Dcapacity[0] *= density;
Dcapacity[1] *= density;
Dcapacity[2] *= density;
GRAD_FIELD_MATS::const_iterator dEdField = gradFields.find(ELECTRON_DENSITY);
const DENS_MAT_VEC & Ddensity = dEdField->second;
ElectronHeatCapacityLinear::electron_heat_capacity(fields,capacityWorkspace_);
Dcapacity[0] += Ddensity[0].mult_by_element(capacityWorkspace_);
Dcapacity[1] += Ddensity[1].mult_by_element(capacityWorkspace_);
Dcapacity[2] += Ddensity[2].mult_by_element(capacityWorkspace_);
}
virtual void electron_thermal_energy(const FIELD_MATS &fields,
DENS_MAT &energy)
{
ElectronHeatCapacityLinear::electron_thermal_energy(fields,energy);
FIELD_MATS::const_iterator edField = fields.find(ELECTRON_DENSITY);
const DENS_MAT & density = edField->second;
energy *= density;
};
protected:
Material * material_;
DENS_MAT capacityWorkspace_; // avoid resizing if possible
};
}
#endif
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