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CrystalFieldSusceptibility.h
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CrystalFieldSusceptibility.h
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// Mantid Repository : https://github.com/mantidproject/mantid
//
// Copyright © 2016 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 +
#pragma once
#include "MantidAPI/IFunction1D.h"
#include "MantidCurveFitting/FortranDefs.h"
#include "MantidCurveFitting/Functions/CrystalFieldPeaksBase.h"
namespace Mantid {
namespace CurveFitting {
namespace Functions {
/**
CrystalFieldSusceptibility is a function that calculates the molar magnetic
susceptibility (in cm^3/mol or m^3/mol) due to the crystalline electric field.
*/
class CrystalFieldSusceptibilityBase : public API::IFunction1D {
public:
CrystalFieldSusceptibilityBase();
void function1D(double *out, const double *xValues,
const size_t nData) const override;
protected:
mutable DoubleFortranVector m_en;
mutable ComplexFortranMatrix m_wf;
mutable int m_nre;
};
class MANTID_CURVEFITTING_DLL CrystalFieldSusceptibility
: public CrystalFieldPeaksBase,
public CrystalFieldSusceptibilityBase {
public:
CrystalFieldSusceptibility();
std::string name() const override { return "CrystalFieldSusceptibility"; }
const std::string category() const override { return "General"; }
void function1D(double *out, const double *xValues,
const size_t nData) const override;
void setEigensystem(const DoubleFortranVector &en,
const ComplexFortranMatrix &wf, const int nre);
private:
bool m_setDirect;
};
class MANTID_CURVEFITTING_DLL CrystalFieldSusceptibilityCalculation
: public API::ParamFunction,
public CrystalFieldSusceptibilityBase {
public:
CrystalFieldSusceptibilityCalculation();
std::string name() const override { return "chi"; }
const std::string category() const override { return "General"; }
void setEigensystem(const DoubleFortranVector &en,
const ComplexFortranMatrix &wf, const int nre);
};
} // namespace Functions
} // namespace CurveFitting
} // namespace Mantid