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Atomic-orbital Based Ab-initio Computation at UStc
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math_ylmreal.h
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1#ifndef MATH_YLMREAL_H
2#define MATH_YLMREAL_H
3
4#include "vector3.h"
5#include "matrix.h"
6
7namespace ModuleBase
8{
9
10class YlmReal
11{
12 public:
13
14 YlmReal();
15 ~YlmReal();
16
25 static void Ylm_Real
26 (
27 const int lmax2,
28 const int ng,
30 matrix &ylm
31 );
32
41 template <typename FPTYPE, typename Device>
42 static void Ylm_Real(Device * ctx, const int lmax2, const int ng, const FPTYPE *g, FPTYPE * ylm);
43
53 static void grad_Ylm_Real
54 (
55 const int lmax2,
56 const int ng,
58 matrix &ylm,
59 matrix &dylmx,
60 matrix &dylmy,
61 matrix &dylmz
62 );
63
72 static void Ylm_Real2
73 (
74 const int lmax2,
75 const int ng,
77 matrix &ylm
78 );
79
89 static void rlylm
90 (
91 const int lmax,
92 const double& x,
93 const double& y,
94 const double& z,
95 double* rly
96 );
97
98 private:
99
100 static long double Fact(const int n);
101 static int Semi_Fact(const int n);
102
103};
104
105}
106
107#endif
3 elements vector
Definition vector3.h:22
Definition math_ylmreal.h:11
static void Ylm_Real(const int lmax2, const int ng, const ModuleBase::Vector3< double > *g, matrix &ylm)
spherical harmonic function (real form) an array of vectors
Definition math_ylmreal.cpp:357
static void rlylm(const int lmax, const double &x, const double &y, const double &z, double *rly)
spherical harmonic function (Herglotz generating form) of a vector
Definition math_ylmreal.cpp:23
~YlmReal()
Definition math_ylmreal.cpp:20
static void Ylm_Real2(const int lmax2, const int ng, const ModuleBase::Vector3< double > *g, matrix &ylm)
spherical harmonic function (Herglotz generating form) of an array of vectors
Definition math_ylmreal.cpp:245
YlmReal()
Definition math_ylmreal.cpp:19
static long double Fact(const int n)
Definition math_ylmreal.cpp:679
static void grad_Ylm_Real(const int lmax2, const int ng, const ModuleBase::Vector3< double > *g, matrix &ylm, matrix &dylmx, matrix &dylmy, matrix &dylmz)
gradient of spherical harmonic function (real form) an array of vectors
Definition math_ylmreal.cpp:622
static int Semi_Fact(const int n)
Definition math_ylmreal.cpp:689
Definition matrix.h:19
Definition array_pool.h:6