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CrystalFieldEnergies.cpp
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CrystalFieldEnergies.cpp
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// Mantid Repository : https://github.com/mantidproject/mantid
//
// Copyright © 2018 ISIS Rutherford Appleton Laboratory UKRI,
// NScD Oak Ridge National Laboratory, European Spallation Source,
// Institut Laue - Langevin & CSNS, Institute of High Energy Physics, CAS
// SPDX - License - Identifier: GPL - 3.0 +
#include "MantidCurveFitting/Algorithms/CrystalFieldEnergies.h"
//#include "MantidKernel/ArrayLengthValidator.h"
#include "MantidKernel/ArrayProperty.h"
#include "MantidKernel/BoundedValidator.h"
#include "MantidCurveFitting/Functions/CrystalElectricField.h"
#include <sstream>
namespace Mantid {
namespace CurveFitting {
using Mantid::CurveFitting::ComplexFortranMatrix;
using Mantid::CurveFitting::DoubleFortranMatrix;
using Mantid::CurveFitting::DoubleFortranVector;
using Mantid::CurveFitting::Functions::calculateEigensystem;
using Mantid::Kernel::Direction;
// Register the algorithm into the AlgorithmFactory
DECLARE_ALGORITHM(CrystalFieldEnergies)
//----------------------------------------------------------------------------------------------
/// Algorithms name for identification. @see Algorithm::name
const std::string CrystalFieldEnergies::name() const { return "CrystalFieldEnergies"; }
/// Algorithm's version for identification. @see Algorithm::version
int CrystalFieldEnergies::version() const { return 1; }
/// Algorithm's category for identification. @see Algorithm::category
const std::string CrystalFieldEnergies::category() const { return "Inelastic"; }
/// Algorithm's summary for use in the GUI and help. @see Algorithm::summary
const std::string CrystalFieldEnergies::summary() const {
return "Calculates crystal field energies and wave functions for rare earth "
"ions given the field parameters.";
}
//----------------------------------------------------------------------------------------------
/** Initialize the algorithm's properties.
*/
void CrystalFieldEnergies::init() {
// Input
auto bounds = std::make_shared<Kernel::BoundedValidator<int>>(-99, 13);
declareProperty("Nre", 1, bounds,
"A rare earth ion. Possible values are: "
"1=Ce 2=Pr 3=Nd 4=Pm 5=Sm 6=Eu 7=Gd 8=Tb "
"9=Dy 10=Ho 11=Er 12=Tm 13=Yb, or "
"negative values for arbitrary J with "
"J=-nre/2 up to nre=-99 (J=99/2)");
declareProperty("BmolX", 0.0, "The x-component of the molecular field.");
declareProperty("BmolY", 0.0, "The y-component of the molecular field.");
declareProperty("BmolZ", 0.0, "The z-component of the molecular field.");
declareProperty("BextX", 0.0, "The x-component of the external field.");
declareProperty("BextY", 0.0, "The y-component of the external field.");
declareProperty("BextZ", 0.0, "The z-component of the external field.");
declareProperty("B20", 0.0, "Real part of the B20 field parameter.");
declareProperty("B21", 0.0, "Real part of the B21 field parameter.");
declareProperty("B22", 0.0, "Real part of the B22 field parameter.");
declareProperty("B40", 0.0, "Real part of the B40 field parameter.");
declareProperty("B41", 0.0, "Real part of the B41 field parameter.");
declareProperty("B42", 0.0, "Real part of the B42 field parameter.");
declareProperty("B43", 0.0, "Real part of the B43 field parameter.");
declareProperty("B44", 0.0, "Real part of the B44 field parameter.");
declareProperty("B60", 0.0, "Real part of the B60 field parameter.");
declareProperty("B61", 0.0, "Real part of the B61 field parameter.");
declareProperty("B62", 0.0, "Real part of the B62 field parameter.");
declareProperty("B63", 0.0, "Real part of the B63 field parameter.");
declareProperty("B64", 0.0, "Real part of the B64 field parameter.");
declareProperty("B65", 0.0, "Real part of the B65 field parameter.");
declareProperty("B66", 0.0, "Real part of the B66 field parameter.");
declareProperty("IB20", 0.0, "Imaginary part of the B20 field parameter.");
declareProperty("IB21", 0.0, "Imaginary part of the B21 field parameter.");
declareProperty("IB22", 0.0, "Imaginary part of the B22 field parameter.");
declareProperty("IB40", 0.0, "Imaginary part of the B40 field parameter.");
declareProperty("IB41", 0.0, "Imaginary part of the B41 field parameter.");
declareProperty("IB42", 0.0, "Imaginary part of the B42 field parameter.");
declareProperty("IB43", 0.0, "Imaginary part of the B43 field parameter.");
declareProperty("IB44", 0.0, "Imaginary part of the B44 field parameter.");
declareProperty("IB60", 0.0, "Imaginary part of the B60 field parameter.");
declareProperty("IB61", 0.0, "Imaginary part of the B61 field parameter.");
declareProperty("IB62", 0.0, "Imaginary part of the B62 field parameter.");
declareProperty("IB63", 0.0, "Imaginary part of the B63 field parameter.");
declareProperty("IB64", 0.0, "Imaginary part of the B64 field parameter.");
declareProperty("IB65", 0.0, "Imaginary part of the B65 field parameter.");
declareProperty("IB66", 0.0, "Imaginary part of the B66 field parameter.");
// Output
declareProperty(std::make_unique<Kernel::ArrayProperty<double>>("Energies", Kernel::Direction::Output),
"The energies starting at 0 in ascending order.");
declareProperty(std::make_unique<Kernel::ArrayProperty<double>>("Eigenvectors", Kernel::Direction::Output),
"The eigenvectors.");
declareProperty(std::make_unique<Kernel::ArrayProperty<double>>("Hamiltonian", Kernel::Direction::Output),
"The Hamiltonian.");
}
//----------------------------------------------------------------------------------------------
/** Execute the algorithm.
*/
void CrystalFieldEnergies::exec() {
int nre = getProperty("Nre");
double BmolX = getProperty("BmolX");
double BmolY = getProperty("BmolY");
double BmolZ = getProperty("BmolZ");
DoubleFortranVector bmol(1, 3);
bmol(1) = BmolX;
bmol(2) = BmolY;
bmol(3) = BmolZ;
double BextX = getProperty("BextX");
double BextY = getProperty("BextY");
double BextZ = getProperty("BextZ");
DoubleFortranVector bext(1, 3);
bext(1) = BextX;
bext(2) = BextY;
bext(3) = BextZ;
double B20 = getProperty("B20");
double B21 = getProperty("B21");
double B22 = getProperty("B22");
double B40 = getProperty("B40");
double B41 = getProperty("B41");
double B42 = getProperty("B42");
double B43 = getProperty("B43");
double B44 = getProperty("B44");
double B60 = getProperty("B60");
double B61 = getProperty("B61");
double B62 = getProperty("B62");
double B63 = getProperty("B63");
double B64 = getProperty("B64");
double B65 = getProperty("B65");
double B66 = getProperty("B66");
double IB20 = getProperty("IB20");
double IB21 = getProperty("IB21");
double IB22 = getProperty("IB22");
double IB40 = getProperty("IB40");
double IB41 = getProperty("IB41");
double IB42 = getProperty("IB42");
double IB43 = getProperty("IB43");
double IB44 = getProperty("IB44");
double IB60 = getProperty("IB60");
double IB61 = getProperty("IB61");
double IB62 = getProperty("IB62");
double IB63 = getProperty("IB63");
double IB64 = getProperty("IB64");
double IB65 = getProperty("IB65");
double IB66 = getProperty("IB66");
ComplexFortranMatrix bkq(0, 6, 0, 6);
bkq(2, 0) = ComplexType(B20, IB20);
bkq(2, 1) = ComplexType(B21, IB21);
bkq(2, 2) = ComplexType(B22, IB22);
bkq(4, 0) = ComplexType(B40, IB40);
bkq(4, 1) = ComplexType(B41, IB41);
bkq(4, 2) = ComplexType(B42, IB42);
bkq(4, 3) = ComplexType(B43, IB43);
bkq(4, 4) = ComplexType(B44, IB44);
bkq(6, 0) = ComplexType(B60, IB60);
bkq(6, 1) = ComplexType(B61, IB61);
bkq(6, 2) = ComplexType(B62, IB62);
bkq(6, 3) = ComplexType(B63, IB63);
bkq(6, 4) = ComplexType(B64, IB64);
bkq(6, 5) = ComplexType(B65, IB65);
bkq(6, 6) = ComplexType(B66, IB66);
DoubleFortranVector en;
ComplexFortranMatrix wf;
ComplexFortranMatrix ham;
calculateEigensystem(en, wf, ham, nre, bmol, bext, bkq);
setProperty("Energies", en.toStdVector());
setProperty("Eigenvectors", wf.packToStdVector());
setProperty("Hamiltonian", ham.packToStdVector());
}
} // namespace CurveFitting
} // namespace Mantid