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