MADNESS 0.10.1
Public Member Functions | Public Attributes | List of all members
madness::CoreOrbital Struct Reference

#include <corepotential.h>

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Public Member Functions

 CoreOrbital ()
 
 CoreOrbital (int type, const std::vector< double > &coeff, const std::vector< double > &expnt, double Bc)
 
double eval (int m, double rsq, double x, double y, double z) const
 
double eval_derivative (int m, int axis, double xi, double rsq, double x, double y, double z) const
 
double eval_radial (double rsq) const
 
double eval_radial_derivative (double rsq, double xi) const
 
double eval_spherical_harmonics (int m, double x, double y, double z, double &dp, int axis) const
 
template<typename Archive >
void serialize (Archive &ar)
 

Public Attributes

double Bc
 
vector< double > coeff
 
vector< double > expnt
 
double rsqmax
 
int type
 

Constructor & Destructor Documentation

◆ CoreOrbital() [1/2]

madness::CoreOrbital::CoreOrbital ( )
inline

◆ CoreOrbital() [2/2]

madness::CoreOrbital::CoreOrbital ( int  type,
const std::vector< double > &  coeff,
const std::vector< double > &  expnt,
double  Bc 
)
inline

References expnt, and rsqmax.

Member Function Documentation

◆ eval()

double madness::CoreOrbital::eval ( int  m,
double  rsq,
double  x,
double  y,
double  z 
) const

◆ eval_derivative()

double madness::CoreOrbital::eval_derivative ( int  m,
int  axis,
double  xi,
double  rsq,
double  x,
double  y,
double  z 
) const

◆ eval_radial()

double madness::CoreOrbital::eval_radial ( double  rsq) const

References coeff, expnt, k, madness::constants::pi, and pow().

Referenced by eval(), and eval_derivative().

◆ eval_radial_derivative()

double madness::CoreOrbital::eval_radial_derivative ( double  rsq,
double  xi 
) const

References coeff, expnt, k, madness::constants::pi, pow(), and xi.

Referenced by eval_derivative().

◆ eval_spherical_harmonics()

double madness::CoreOrbital::eval_spherical_harmonics ( int  m,
double  x,
double  y,
double  z,
double &  dp,
int  axis = 0 
) const

braces need by some compilers to limit scope of fac

References axis, m, p(), and type.

Referenced by eval(), and eval_derivative().

◆ serialize()

template<typename Archive >
void madness::CoreOrbital::serialize ( Archive &  ar)
inline

References Bc, coeff, expnt, rsqmax, and type.

Member Data Documentation

◆ Bc

double madness::CoreOrbital::Bc

Referenced by serialize().

◆ coeff

vector<double> madness::CoreOrbital::coeff

◆ expnt

vector<double> madness::CoreOrbital::expnt

◆ rsqmax

double madness::CoreOrbital::rsqmax

Referenced by CoreOrbital(), and serialize().

◆ type

int madness::CoreOrbital::type

The documentation for this struct was generated from the following files: