DFT-FE 1.1.0-pre
Density Functional Theory With Finite-Elements
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FiniteDifference.h
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1#ifndef DFTFE_FiniteDifference_H
2#define DFTFE_FiniteDifference_H
3
4#include <vector>
5
6namespace dftfe
7{
8 namespace utils
9 {
11 {
12 public:
13 static std::vector<double>
14 getStencilGridOneVariableCentral(const unsigned int totalStencilSize,
15 const double h);
16
17
18
19 // stencil index is the fastest index in stencilDataAllQuadPoints
20 // memory for firstOrderDerivative is assumed to be allocated
21 static void
23 const unsigned int totalStencilSize,
24 const double h,
25 const unsigned int numQuadPoints,
26 const double * stencilDataAllQuadPoints,
27 double * firstOrderDerivative);
28
29 static void
31 const unsigned int totalStencilSize,
32 const double * h,
33 const unsigned int numQuadPoints,
34 const double * stencilDataAllQuadPoints,
35 double * firstOrderDerivative);
36
37
38 // stencil index is the fastest index in stencilDataAllQuadPoints
39 // memory for secondOrderDerivative is assumed to be allocated
40 static void
42 const unsigned int totalStencilSize,
43 const double h,
44 const unsigned int numQuadPoints,
45 const double * stencilDataAllQuadPoints,
46 double * secondOrderDerivative);
47
48 static void
50 const unsigned int totalStencilSize,
51 const double * h,
52 const unsigned int numQuadPoints,
53 const double * stencilDataAllQuadPoints,
54 double * secondOrderDerivative);
55 };
56 } // namespace utils
57} // namespace dftfe
58
59#endif // DFTFE_FiniteDifference_H
Definition FiniteDifference.h:11
static void firstOrderDerivativeOneVariableCentral(const unsigned int totalStencilSize, const double h, const unsigned int numQuadPoints, const double *stencilDataAllQuadPoints, double *firstOrderDerivative)
static void firstOrderDerivativeOneVariableCentral(const unsigned int totalStencilSize, const double *h, const unsigned int numQuadPoints, const double *stencilDataAllQuadPoints, double *firstOrderDerivative)
static void secondOrderDerivativeOneVariableCentral(const unsigned int totalStencilSize, const double *h, const unsigned int numQuadPoints, const double *stencilDataAllQuadPoints, double *secondOrderDerivative)
static std::vector< double > getStencilGridOneVariableCentral(const unsigned int totalStencilSize, const double h)
static void secondOrderDerivativeOneVariableCentral(const unsigned int totalStencilSize, const double h, const unsigned int numQuadPoints, const double *stencilDataAllQuadPoints, double *secondOrderDerivative)
Definition Cell.h:36
Definition pseudoPotentialToDftfeConverter.cc:34