-
Notifications
You must be signed in to change notification settings - Fork 122
/
CrystalFieldSusceptibility.h
61 lines (48 loc) · 2.16 KB
/
CrystalFieldSusceptibility.h
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
#ifndef MANTID_CURVEFITTING_CRYSTALFIELDSUSCEPTIBILITY_H_
#define MANTID_CURVEFITTING_CRYSTALFIELDSUSCEPTIBILITY_H_
#include "MantidCurveFitting/Functions/CrystalFieldPeaksBase.h"
#include "MantidCurveFitting/FortranDefs.h"
#include "MantidAPI/IFunction1D.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.
Copyright © 2016 ISIS Rutherford Appleton Laboratory, NScD Oak Ridge
National Laboratory & European Spallation Source
This file is part of Mantid.
Mantid is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation; either version 3 of the License, or
(at your option) any later version.
Mantid is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program. If not, see <http://www.gnu.org/licenses/>.
File change history is stored at: <https://github.com/mantidproject/mantid>
Code Documentation is available at: <http://doxygen.mantidproject.org>
*/
class MANTID_CURVEFITTING_DLL CrystalFieldSusceptibility
: public CrystalFieldPeaksBase,
public API::IFunction1D {
public:
CrystalFieldSusceptibility();
std::string name() const override { return "CrystalFieldSusceptibility"; }
const std::string category() const override { return "General"; }
void setEigensystem(const DoubleFortranVector &en,
const ComplexFortranMatrix &wf, const int nre);
void function1D(double *out, const double *xValues,
const size_t nData) const override;
private:
DoubleFortranVector m_en;
ComplexFortranMatrix m_wf;
int m_nre;
bool m_setDirect;
};
} // namespace Functions
} // namespace CurveFitting
} // namespace Mantid
#endif /* MANTID_CURVEFITTING_CRYSTALFIELDSUSCEPTIBILITY_H_ */