-
Notifications
You must be signed in to change notification settings - Fork 34
/
AtomCenteredSphericalFunctionSinc.h
60 lines (50 loc) · 1.72 KB
/
AtomCenteredSphericalFunctionSinc.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
// ---------------------------------------------------------------------
//
// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE
// authors.
//
// This file is part of the DFT-FE code.
//
// The DFT-FE code is free software; you can use it, redistribute
// it, and/or modify it under the terms of the GNU Lesser General
// Public License as published by the Free Software Foundation; either
// version 2.1 of the License, or (at your option) any later version.
// The full text of the license can be found in the file LICENSE at
// the top level of the DFT-FE distribution.
//
// ---------------------------------------------------------------------
//
// @author Vishal Subramanian, Kartick Ramakrishnan, Sambit Das
//
#ifndef DFTFE_ATOMCENTEREDSPHERICALFUNCTIONSINC_H
#define DFTFE_ATOMCENTEREDSPHERICALFUNCTIONSINC_H
#include "AtomCenteredSphericalFunctionBase.h"
#include "boost/math/special_functions/sinc.hpp"
#include <boost/math/quadrature/gauss_kronrod.hpp>
#include <vector>
#include <cmath>
#include <dftUtils.h>
namespace dftfe
{
class AtomCenteredSphericalFunctionSinc
: public AtomCenteredSphericalFunctionBase
{
public:
AtomCenteredSphericalFunctionSinc(double RcParameter,
double RmaxParameter,
unsigned int lParameter);
double
getRadialValue(double r) const override;
unsigned int
getQuantumNumbern() const;
double
getrMinVal() const;
std::vector<double>
getDerivativeValue(double r) const override;
private:
double d_rMinVal;
double d_NormalizationConstant;
double d_Rc;
};
} // end of namespace dftfe
#endif // DFTFE_ATOMCENTEREDSPHERICALFUNCTIONSINC_H