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geant4/source/processes/electromagnetic/lowenergy/src/G4ecpssrBaseKxsModel.cc
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2022-07-01 10:44:02 +02:00

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//
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// * technical work of the GEANT4 collaboration. *
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//
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
#include <cmath>
#include <iostream>
#include "G4ecpssrBaseKxsModel.hh"
#include "globals.hh"
#include "G4PhysicalConstants.hh"
#include "G4SystemOfUnits.hh"
#include "G4AtomicTransitionManager.hh"
#include "G4NistManager.hh"
#include "G4Proton.hh"
#include "G4Alpha.hh"
#include "G4SemiLogInterpolation.hh"
#include "G4Exp.hh"
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
G4ecpssrBaseKxsModel::G4ecpssrBaseKxsModel()
{
verboseLevel=0;
// Storing C coefficients for high velocity formula
G4String fileC1("pixe/uf/c1");
tableC1 = new G4CrossSectionDataSet(new G4SemiLogInterpolation, 1.,1.);
G4String fileC2("pixe/uf/c2");
tableC2 = new G4CrossSectionDataSet(new G4SemiLogInterpolation, 1.,1.);
G4String fileC3("pixe/uf/c3");
tableC3 = new G4CrossSectionDataSet(new G4SemiLogInterpolation, 1.,1.);
// Storing FK data needed for medium velocities region
const char* path = G4FindDataDir("G4LEDATA");
if (!path) {
G4Exception("G4ecpssrBaseKxsModel::G4ecpssrBaseKxsModel()", "em0006", FatalException,"G4LEDATA environment variable not set" );
return;
}
std::ostringstream fileName;
fileName << path << "/pixe/uf/FK.dat";
std::ifstream FK(fileName.str().c_str());
if (!FK)
G4Exception("G4ecpssrBaseKxsModel::G4ecpssrBaseKxsModel()", "em0003", FatalException,"error opening FK data file" );
dummyVec.push_back(0.);
while(!FK.eof())
{
double x;
double y;
FK>>x>>y;
// Mandatory vector initialization
if (x != dummyVec.back())
{
dummyVec.push_back(x);
aVecMap[x].push_back(-1.);
}
FK>>FKData[x][y];
if (y != aVecMap[x].back()) aVecMap[x].push_back(y);
}
tableC1->LoadData(fileC1);
tableC2->LoadData(fileC2);
tableC3->LoadData(fileC3);
}
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
void print (G4double elem)
{
G4cout << elem << " ";
}
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
G4ecpssrBaseKxsModel::~G4ecpssrBaseKxsModel()
{
delete tableC1;
delete tableC2;
delete tableC3;
}
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
G4double G4ecpssrBaseKxsModel::ExpIntFunction(G4int n,G4double x)
{
// this "ExpIntFunction" function allows fast evaluation of the n order exponential integral function En(x)
G4int i;
G4int ii;
G4int nm1;
G4double a;
G4double b;
G4double c;
G4double d;
G4double del;
G4double fact;
G4double h;
G4double psi;
G4double ans = 0;
const G4double euler= 0.5772156649;
const G4int maxit= 100;
const G4double fpmin = 1.0e-30;
const G4double eps = 1.0e-7;
nm1=n-1;
if (n<0 || x<0.0 || (x==0.0 && (n==0 || n==1))) {
G4cout << "*** WARNING in G4ecpssrBaseKxsModel::ExpIntFunction: bad arguments in ExpIntFunction" << G4endl;
G4cout << n << ", " << x << G4endl;
}
else {
if (n==0) ans=G4Exp(-x)/x;
else {
if (x==0.0) ans=1.0/nm1;
else {
if (x > 1.0) {
b=x+n;
c=1.0/fpmin;
d=1.0/b;
h=d;
for (i=1;i<=maxit;i++) {
a=-i*(nm1+i);
b +=2.0;
d=1.0/(a*d+b);
c=b+a/c;
del=c*d;
h *=del;
if (std::fabs(del-1.0) < eps) {
ans=h*G4Exp(-x);
return ans;
}
}
} else {
ans = (nm1!=0 ? 1.0/nm1 : -std::log(x)-euler);
fact=1.0;
for (i=1;i<=maxit;i++) {
fact *=-x/i;
if (i !=nm1) del = -fact/(i-nm1);
else {
psi = -euler;
for (ii=1;ii<=nm1;ii++) psi +=1.0/ii;
del=fact*(-std::log(x)+psi);
}
ans += del;
if (std::fabs(del) < std::fabs(ans)*eps) return ans;
}
}
}
}
}
return ans;
}
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
G4double G4ecpssrBaseKxsModel::CalculateCrossSection(G4int zTarget,G4double massIncident, G4double energyIncident)
{
// this K-CrossSection calculation method is done according to W.Brandt and G.Lapicki, Phys.Rev.A23(1981)//
G4NistManager* massManager = G4NistManager::Instance();
G4AtomicTransitionManager* transitionManager = G4AtomicTransitionManager::Instance();
G4double zIncident = 0;
G4Proton* aProtone = G4Proton::Proton();
G4Alpha* aAlpha = G4Alpha::Alpha();
if (massIncident == aProtone->GetPDGMass() )
{
zIncident = (aProtone->GetPDGCharge())/eplus;
}
else
{
if (massIncident == aAlpha->GetPDGMass())
{
zIncident = (aAlpha->GetPDGCharge())/eplus;
}
else
{
G4cout << "*** WARNING in G4ecpssrBaseKxsModel::CalculateCrossSection : we can treat only Proton or Alpha incident particles " << G4endl;
return 0;
}
}
if (verboseLevel>0) G4cout << " massIncident=" << massIncident<< G4endl;
G4double kBindingEnergy = transitionManager->Shell(zTarget,0)->BindingEnergy();
if (verboseLevel>0) G4cout << " kBindingEnergy=" << kBindingEnergy/eV<< G4endl;
G4double massTarget = (massManager->GetAtomicMassAmu(zTarget))*amu_c2;
if (verboseLevel>0) G4cout << " massTarget=" << massTarget<< G4endl;
G4double systemMass =((massIncident*massTarget)/(massIncident+massTarget))/electron_mass_c2; //the mass of the system (projectile, target)
if (verboseLevel>0) G4cout << " systemMass=" << systemMass<< G4endl;
constexpr G4double zkshell= 0.3;
// *** see Brandt, Phys Rev A23, p 1727
G4double screenedzTarget = zTarget-zkshell; // screenedzTarget is the screened nuclear charge of the target
// *** see Brandt, Phys Rev A23, p 1727
constexpr G4double rydbergMeV= 13.6056923e-6;
G4double tetaK = kBindingEnergy/((screenedzTarget*screenedzTarget)*rydbergMeV); //tetaK denotes the reduced binding energy of the electron
// *** see Rice, ADANDT 20, p 504, f 2
if (verboseLevel>0) G4cout << " tetaK=" << tetaK<< G4endl;
G4double velocity =(2./(tetaK*screenedzTarget))*std::pow(((energyIncident*electron_mass_c2)/(massIncident*rydbergMeV)),0.5);
// *** also called xiK
// *** see Brandt, Phys Rev A23, p 1727
// *** see Basbas, Phys Rev A17, p 1656, f4
if (verboseLevel>0) G4cout << " velocity=" << velocity<< G4endl;
const G4double bohrPow2Barn=(Bohr_radius*Bohr_radius)/barn ;
if (verboseLevel>0) G4cout << " bohrPow2Barn=" << bohrPow2Barn<< G4endl;
G4double sigma0 = 8.*pi*(zIncident*zIncident)*bohrPow2Barn*std::pow(screenedzTarget,-4.); //sigma0 is the initial cross section of K shell at stable state
// *** see Benka, ADANDT 22, p 220, f2, for protons
// *** see Basbas, Phys Rev A7, p 1000
if (verboseLevel>0) G4cout << " sigma0=" << sigma0<< G4endl;
const G4double kAnalyticalApproximation= 1.5;
G4double x = kAnalyticalApproximation/velocity;
// *** see Brandt, Phys Rev A23, p 1727
// *** see Brandt, Phys Rev A20, p 469, f16 in expression of h
if (verboseLevel>0) G4cout << " x=" << x<< G4endl;
G4double electrIonizationEnergy;
// *** see Basbas, Phys Rev A17, p1665, f27
// *** see Brandt, Phys Rev A20, p469
// *** see Liu, Comp Phys Comm 97, p325, f A5
if ((0.< x) && (x <= 0.035))
{
electrIonizationEnergy= 0.75*pi*(std::log(1./(x*x))-1.);
}
else
{
if ( (0.035 < x) && (x <=3.))
{
electrIonizationEnergy =G4Exp(-2.*x)/(0.031+(0.213*std::pow(x,0.5))+(0.005*x)-(0.069*std::pow(x,3./2.))+(0.324*x*x));
}
else
{
if ( (3.< x) && (x<=11.))
{
electrIonizationEnergy =2.*G4Exp(-2.*x)/std::pow(x,1.6);
}
else electrIonizationEnergy =0.;
}
}
if (verboseLevel>0) G4cout << " electrIonizationEnergy=" << electrIonizationEnergy<< G4endl;
G4double hFunction =(electrIonizationEnergy*2.)/(tetaK*std::pow(velocity,3)); //hFunction represents the correction for polarization effet
// *** see Brandt, Phys Rev A20, p 469, f16
if (verboseLevel>0) G4cout << " hFunction=" << hFunction<< G4endl;
G4double gFunction = (1.+(9.*velocity)+(31.*velocity*velocity)+(98.*std::pow(velocity,3.))+(12.*std::pow(velocity,4.))+(25.*std::pow(velocity,5.))
+(4.2*std::pow(velocity,6.))+(0.515*std::pow(velocity,7.)))/std::pow(1.+velocity,9.); //gFunction represents the correction for binding effet
// *** see Brandt, Phys Rev A20, p 469, f19
if (verboseLevel>0) G4cout << " gFunction=" << gFunction<< G4endl;
//-----------------------------------------------------------------------------------------------------------------------------
G4double sigmaPSS = 1.+(((2.*zIncident)/(screenedzTarget*tetaK))*(gFunction-hFunction)); //describes the perturbed stationnairy state of the affected atomic electon
// *** also called dzeta
// *** also called epsilon
// *** see Basbas, Phys Rev A17, p1667, f45
if (verboseLevel>0) G4cout << " sigmaPSS=" << sigmaPSS<< G4endl;
if (verboseLevel>0) G4cout << " sigmaPSS*tetaK=" << sigmaPSS*tetaK<< G4endl;
//----------------------------------------------------------------------------------------------------------------------------
const G4double cNaturalUnit= 1/fine_structure_const; // it's the speed of light according to Atomic-Unit-System
if (verboseLevel>0) G4cout << " cNaturalUnit=" << cNaturalUnit<< G4endl;
G4double ykFormula=0.4*(screenedzTarget/cNaturalUnit)*(screenedzTarget/cNaturalUnit)/(velocity/sigmaPSS);
// *** also called yS
// *** see Brandt, Phys Rev A20, p467, f6
// *** see Brandt, Phys Rev A23, p1728
if (verboseLevel>0) G4cout << " ykFormula=" << ykFormula<< G4endl;
G4double relativityCorrection = std::pow((1.+(1.1*ykFormula*ykFormula)),0.5)+ykFormula;// the relativistic correction parameter
// *** also called mRS
// *** see Brandt, Phys Rev A20, p467, f6
if (verboseLevel>0) G4cout << " relativityCorrection=" << relativityCorrection<< G4endl;
G4double reducedVelocity = velocity*std::pow(relativityCorrection,0.5); // presents the reduced collision velocity parameter
// *** also called xiR
// *** see Brandt, Phys Rev A20, p468, f7
// *** see Brandt, Phys Rev A23, p1728
if (verboseLevel>0) G4cout << " reducedVelocity=" << reducedVelocity<< G4endl;
G4double etaOverTheta2 = (energyIncident*electron_mass_c2)/(massIncident*rydbergMeV*screenedzTarget*screenedzTarget)
/(sigmaPSS*tetaK)/(sigmaPSS*tetaK);
// *** see Benka, ADANDT 22, p220, f4 for eta
// then we use sigmaPSS*tetaK == epsilon*tetaK
if (verboseLevel>0) G4cout << " etaOverTheta2=" << etaOverTheta2<< G4endl;
G4double universalFunction = 0;
// low velocity formula
// *****************
if ( velocity < 1. )
// OR
//if ( reducedVelocity/sigmaPSS < 1.)
// *** see Brandt, Phys Rev A23, p1727
// *** reducedVelocity/sigmaPSS is also called xiR/dzeta
// *****************
{
if (verboseLevel>0) G4cout << " Notice : FK is computed from low velocity formula" << G4endl;
universalFunction = (std::pow(2.,9.)/45.)*std::pow(reducedVelocity/sigmaPSS,8.)*std::pow((1.+(1.72*(reducedVelocity/sigmaPSS)*(reducedVelocity/sigmaPSS))),-4.);// is the reduced universal cross section
// *** see Brandt, Phys Rev A23, p1728
if (verboseLevel>0) G4cout << " universalFunction by Brandt 1981 =" << universalFunction<< G4endl;
}
else
{
if ( etaOverTheta2 > 86.6 && (sigmaPSS*tetaK) > 0.4 && (sigmaPSS*tetaK) < 2.9996 )
{
// High and medium energies. Method from Rice ADANDT 20, p506, 1977 on tables from Benka 1978
if (verboseLevel>0) G4cout << " Notice : FK is computed from high velocity formula" << G4endl;
if (verboseLevel>0) G4cout << " sigmaPSS*tetaK=" << sigmaPSS*tetaK << G4endl;
G4double C1= tableC1->FindValue(sigmaPSS*tetaK);
G4double C2= tableC2->FindValue(sigmaPSS*tetaK);
G4double C3= tableC3->FindValue(sigmaPSS*tetaK);
if (verboseLevel>0) G4cout << " C1=" << C1 << G4endl;
if (verboseLevel>0) G4cout << " C2=" << C2 << G4endl;
if (verboseLevel>0) G4cout << " C3=" << C3 << G4endl;
G4double etaK = (energyIncident*electron_mass_c2)/(massIncident*rydbergMeV*screenedzTarget*screenedzTarget);
// *** see Benka, ADANDT 22, p220, f4 for eta
if (verboseLevel>0) G4cout << " etaK=" << etaK << G4endl;
G4double etaT = (sigmaPSS*tetaK)*(sigmaPSS*tetaK)*(86.6); // at any theta, the largest tabulated etaOverTheta2 is 86.6
// *** see Rice, ADANDT 20, p506
if (verboseLevel>0) G4cout << " etaT=" << etaT << G4endl;
G4double fKT = FunctionFK((sigmaPSS*tetaK),86.6)*(etaT/(sigmaPSS*tetaK));
// *** see Rice, ADANDT 20, p506
if (FunctionFK((sigmaPSS*tetaK),86.6)<=0.)
{
G4cout <<
"*** WARNING in G4ecpssrBaseKxsModel::CalculateCrossSection : unable to interpolate FK function in high velocity region ! ***" << G4endl;
return 0;
}
if (verboseLevel>0) G4cout << " FunctionFK=" << FunctionFK((sigmaPSS*tetaK),86.6) << G4endl;
if (verboseLevel>0) G4cout << " fKT=" << fKT << G4endl;
G4double GK = C2/(4*etaK) + C3/(32*etaK*etaK);
if (verboseLevel>0) G4cout << " GK=" << GK << G4endl;
G4double GT = C2/(4*etaT) + C3/(32*etaT*etaT);
if (verboseLevel>0) G4cout << " GT=" << GT << G4endl;
G4double DT = fKT - C1*std::log(etaT) + GT;
if (verboseLevel>0) G4cout << " DT=" << DT << G4endl;
G4double fKK = C1*std::log(etaK) + DT - GK;
if (verboseLevel>0) G4cout << " fKK=" << fKK << G4endl;
G4double universalFunction3= fKK/(etaK/tetaK);
// *** see Rice, ADANDT 20, p505, f7
if (verboseLevel>0) G4cout << " universalFunction3=" << universalFunction3 << G4endl;
universalFunction=universalFunction3;
}
else if ( etaOverTheta2 >= 1.e-3 && etaOverTheta2 <= 86.6 && (sigmaPSS*tetaK) >= 0.4 && (sigmaPSS*tetaK) <= 2.9996 )
{
// From Benka 1978
if (verboseLevel>0) G4cout << " Notice : FK is computed from INTERPOLATED data" << G4endl;
G4double universalFunction2 = FunctionFK((sigmaPSS*tetaK),etaOverTheta2);
if (universalFunction2<=0)
{
G4cout <<
"*** WARNING : G4ecpssrBaseKxsModel::CalculateCrossSection is unable to interpolate FK function in medium velocity region ! ***" << G4endl;
return 0;
}
if (verboseLevel>0) G4cout << " universalFunction2=" << universalFunction2 << " for theta=" << sigmaPSS*tetaK << " and etaOverTheta2=" << etaOverTheta2 << G4endl;
universalFunction=universalFunction2;
}
}
//----------------------------------------------------------------------------------------------------------------------
G4double sigmaPSSR = (sigma0/(sigmaPSS*tetaK))*universalFunction; //sigmaPSSR is the straight-line K-shell ionization cross section
// *** see Benka, ADANDT 22, p220, f1
if (verboseLevel>0) G4cout << " sigmaPSSR=" << sigmaPSSR<< G4endl;
//-----------------------------------------------------------------------------------------------------------------------
G4double pssDeltaK = (4./(systemMass*sigmaPSS*tetaK))*(sigmaPSS/velocity)*(sigmaPSS/velocity);
// *** also called dzetaK*deltaK
// *** see Brandt, Phys Rev A23, p1727, f B2
if (verboseLevel>0) G4cout << " pssDeltaK=" << pssDeltaK<< G4endl;
if (pssDeltaK>1) return 0.;
G4double energyLoss = std::pow(1-pssDeltaK,0.5); //energyLoss incorporates the straight-line energy-loss
// *** also called zK
// *** see Brandt, Phys Rev A23, p1727, after f B2
if (verboseLevel>0) G4cout << " energyLoss=" << energyLoss<< G4endl;
G4double energyLossFunction = (std::pow(2.,-9)/8.)*((((9.*energyLoss)-1.)*std::pow(1.+energyLoss,9.))+(((9.*energyLoss)+1.)*std::pow(1.-energyLoss,9.)));//energy loss function
// *** also called fs
// *** see Brandt, Phys Rev A23, p1718, f7
if (verboseLevel>0) G4cout << " energyLossFunction=" << energyLossFunction<< G4endl;
//----------------------------------------------------------------------------------------------------------------------------------------------
G4double coulombDeflection = (4.*pi*zIncident/systemMass)*std::pow(tetaK*sigmaPSS,-2.)*std::pow(velocity/sigmaPSS,-3.)*(zTarget/screenedzTarget); //incorporates Coulomb deflection parameter
// *** see Brandt, Phys Rev A23, p1727, f B3
if (verboseLevel>0) G4cout << " cParameter-short=" << coulombDeflection<< G4endl;
G4double cParameter = 2.*coulombDeflection/(energyLoss*(energyLoss+1.));
// *** see Brandt, Phys Rev A23, p1727, f B4
if (verboseLevel>0) G4cout << " cParameter-full=" << cParameter<< G4endl;
G4double coulombDeflectionFunction = 9.*ExpIntFunction(10,cParameter); //this function describes Coulomb-deflection effect
// *** see Brandt, Phys Rev A23, p1727
if (verboseLevel>0) G4cout << " ExpIntFunction(10,cParameter) =" << ExpIntFunction(10,cParameter) << G4endl;
if (verboseLevel>0) G4cout << " coulombDeflectionFunction =" << coulombDeflectionFunction << G4endl;
//--------------------------------------------------------------------------------------------------------------------------------------------------
G4double crossSection = 0;
crossSection = energyLossFunction* coulombDeflectionFunction*sigmaPSSR; //this ECPSSR cross section is estimated at perturbed-stationnairy-state(PSS)
//and it's reduced by the energy-loss(E),the Coulomb deflection(C),
//and the relativity(R) effects
//--------------------------------------------------------------------------------------------------------------------------------------------------
if (crossSection >= 0) {
return crossSection * barn;
}
else {return 0;}
}
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
G4double G4ecpssrBaseKxsModel::FunctionFK(G4double k, G4double theta)
{
G4double sigma = 0.;
G4double valueT1 = 0;
G4double valueT2 = 0;
G4double valueE21 = 0;
G4double valueE22 = 0;
G4double valueE12 = 0;
G4double valueE11 = 0;
G4double xs11 = 0;
G4double xs12 = 0;
G4double xs21 = 0;
G4double xs22 = 0;
// PROTECTION TO ALLOW INTERPOLATION AT MINIMUM AND MAXIMUM EtaK/Theta2 values
// (in particular for FK computation at 8.66EXX for high velocity formula)
if (
theta==8.66e-3 ||
theta==8.66e-2 ||
theta==8.66e-1 ||
theta==8.66e+0 ||
theta==8.66e+1
) theta=theta-1e-12;
if (
theta==1.e-3 ||
theta==1.e-2 ||
theta==1.e-1 ||
theta==1.e+00 ||
theta==1.e+01
) theta=theta+1e-12;
// END PROTECTION
auto t2 = std::upper_bound(dummyVec.begin(),dummyVec.end(), k);
auto t1 = t2-1;
auto e12 = std::upper_bound(aVecMap[(*t1)].begin(),aVecMap[(*t1)].end(), theta);
auto e11 = e12-1;
auto e22 = std::upper_bound(aVecMap[(*t2)].begin(),aVecMap[(*t2)].end(), theta);
auto e21 = e22-1;
valueT1 =*t1;
valueT2 =*t2;
valueE21 =*e21;
valueE22 =*e22;
valueE12 =*e12;
valueE11 =*e11;
xs11 = FKData[valueT1][valueE11];
xs12 = FKData[valueT1][valueE12];
xs21 = FKData[valueT2][valueE21];
xs22 = FKData[valueT2][valueE22];
G4double xsProduct = xs11 * xs12 * xs21 * xs22;
if (xs11==0 || xs12==0 ||xs21==0 ||xs22==0) return (0.);
if (xsProduct != 0.)
{
sigma = QuadInterpolator( valueE11, valueE12,
valueE21, valueE22,
xs11, xs12,
xs21, xs22,
valueT1, valueT2,
k, theta );
}
return sigma;
}
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
G4double G4ecpssrBaseKxsModel::LinLogInterpolate(G4double e1,
G4double e2,
G4double e,
G4double xs1,
G4double xs2)
{
G4double d1 = std::log(xs1);
G4double d2 = std::log(xs2);
G4double value = G4Exp(d1 + (d2 - d1)*(e - e1)/ (e2 - e1));
return value;
}
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
G4double G4ecpssrBaseKxsModel::LogLogInterpolate(G4double e1,
G4double e2,
G4double e,
G4double xs1,
G4double xs2)
{
G4double a = (std::log10(xs2)-std::log10(xs1)) / (std::log10(e2)-std::log10(e1));
G4double b = std::log10(xs2) - a*std::log10(e2);
G4double sigma = a*std::log10(e) + b;
G4double value = (std::pow(10.,sigma));
return value;
}
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
G4double G4ecpssrBaseKxsModel::QuadInterpolator(G4double e11, G4double e12,
G4double e21, G4double e22,
G4double xs11, G4double xs12,
G4double xs21, G4double xs22,
G4double t1, G4double t2,
G4double t, G4double e)
{
// Log-Log
G4double interpolatedvalue1 = LogLogInterpolate(e11, e12, e, xs11, xs12);
G4double interpolatedvalue2 = LogLogInterpolate(e21, e22, e, xs21, xs22);
G4double value = LogLogInterpolate(t1, t2, t, interpolatedvalue1, interpolatedvalue2);
return value;
}