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lammps/lib/atc/ElectronChargeDensity.cpp
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ElectronChargeDensity.cpp
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#include "ElectronChargeDensity.h"
#include "ATC_Error.h"
#include <iostream>
#include <vector>
using ATC_Utility::command_line;
using ATC_Utility::str2dbl;
using ATC_Utility::str2int;
using std::fstream;
using std::map;
using std::string;
using std::vector;
namespace ATC {
ElectronChargeDensityInterpolation::ElectronChargeDensityInterpolation(
fstream &fileId, map<string,double> & parameters)
: ElectronChargeDensity(), n_()
{
if (!fileId.is_open()) throw ATC_Error("cannot open material file");
vector<string> line;
int npts = 0;
double coef = 1.;
while(fileId.good()) {
command_line(fileId, line);
if (line.size() == 0) continue;
if (line[0] == "end") return;
else if (line[0] == "scale") coef = str2dbl(line[1]);
else if (line[0] == "number_of_points") {
npts = str2int(line[1]);
n_.initialize(npts,fileId,coef);
}
}
}
ElectronChargeDensityLinear::ElectronChargeDensityLinear(
fstream &fileId, map<string,double> & parameters)
: ElectronChargeDensity()
{
if (!fileId.is_open()) throw ATC_Error("cannot open material file");
vector<string> line;
while(fileId.good()) {
command_line(fileId, line);
if (line.size() == 0) continue;
if (line[0] == "end") return;
double value = str2dbl(line[1]);
if (line[0] == "coefficient") {
C_ = value;
parameters["coefficient"] = C_;
}
}
}
ElectronChargeDensityExponential::ElectronChargeDensityExponential(
fstream &fileId, map<string,double> & parameters)
: ElectronChargeDensity(),
intrinsicConcentration_(0),
intrinsicEnergy_(0),
referenceTemperature_(0)
{
if (!fileId.is_open()) throw ATC_Error("cannot open material file");
vector<string> line;
while(fileId.good()) {
command_line(fileId, line);
if (line.size() == 0) continue;
if (line[0] == "end") return;
double value = str2dbl(line[1]);
if (line[0] == "intrinsic_concentration") {
intrinsicConcentration_ = value;
parameters["intrinsic_concentration"] = intrinsicConcentration_;
}
else if (line[0] == "intrinsic_energy") {
intrinsicEnergy_ = value;
parameters["intrinsic_energy"] = intrinsicEnergy_;
}
else if (line[0] == "reference_temperature") {
referenceTemperature_ = value;
parameters["reference_temperature"] = referenceTemperature_;
}
else {
throw ATC_Error( "unrecognized material function "+line[0]);
}
}
}
ElectronChargeDensityFermiDirac::ElectronChargeDensityFermiDirac(
fstream &fileId, map<string,double> & parameters)
: ElectronChargeDensity(),
Ef_(0),
referenceTemperature_(0),
Ed_(0), Nd_(0), Eb_(0),
hasReferenceTemperature_(false),
donorIonization_(false)
{
if (!fileId.is_open()) throw ATC_Error("cannot open material file");
vector<string> line;
while(fileId.good()) {
command_line(fileId, line);
if (line.size() == 0) continue;
if (line[0] == "end") return;
double value = str2dbl(line[1]);
if (line[0] == "fermi_energy") {
Ef_ = value;
parameters["fermi_energy"] = Ef_;
}
else if (line[0] == "reference_temperature") {
hasReferenceTemperature_ = true;
referenceTemperature_ = value;
parameters["reference_temperature"] = referenceTemperature_;
}
else if (line[0] == "band_edge") {
Eb_ = value;
parameters["band_edge_potential"] = Eb_;
}
else if (line[0] == "donor_ionization_energy") {
donorIonization_ = true;
Ed_ = value;
parameters["donor_ionization_energy"] = Ed_;
}
else if (line[0] == "donor_concentration") {
donorIonization_ = true;
Nd_ = value;
parameters["donor_concentration"] = Nd_;
}
else {
throw ATC_Error( "unrecognized material function "+line[0]);
}
}
}
}
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