Psi4
Public Member Functions | Static Public Member Functions | Protected Member Functions | Static Protected Member Functions | Protected Attributes | List of all members
psi::RadialGrid Class Reference

#include <cubature.h>

Public Member Functions

virtual ~RadialGrid ()
 Destructor. More...
 
std::string scheme () const
 Scheme of this radial grid. More...
 
int npoints () const
 Number of points in radial grid. More...
 
double alpha () const
 Alpha scale (for user reference) More...
 
double * r () const
 Radial nodes (including alpha scale). You do not own this. More...
 
double * w () const
 Radial weights (including alpha scale and r^2). You do not own this. More...
 
void print (std::string OutFileRMR="outfile", int level=1) const
 Reflection. More...
 

Static Public Member Functions

static std::shared_ptr
< RadialGrid
build (const std::string &scheme, int npoints, double alpha)
 Master build routine. More...
 
static std::shared_ptr
< RadialGrid
build (const std::string &scheme, int npoints, double *r, double *wr, double alpha)
 Hack build routine (TODO: Remove ASAP) More...
 

Protected Member Functions

 RadialGrid ()
 Protected constructor. More...
 

Static Protected Member Functions

static std::shared_ptr
< RadialGrid
build_becke (int npoints, double alpha)
 Build the Becke 1988 radial grid. More...
 
static std::shared_ptr
< RadialGrid
build_treutler (int npoints, double alpha)
 Build the Treutler-Ahlrichs 1995 radial grid (scale power = 0.6) More...
 

Protected Attributes

std::string scheme_
 Scheme. More...
 
int npoints_
 Number of points in radial grid. More...
 
double alpha_
 Alpha scale (for user reference) More...
 
double * r_
 Nodes (including alpha) More...
 
double * w_
 Weights (including alpha and r^2) More...
 

Constructor & Destructor Documentation

psi::RadialGrid::RadialGrid ( )
protected

Protected constructor.

psi::RadialGrid::~RadialGrid ( )
virtual

Destructor.

Member Function Documentation

double psi::RadialGrid::alpha ( ) const
inline

Alpha scale (for user reference)

std::shared_ptr< RadialGrid > psi::RadialGrid::build ( const std::string &  scheme,
int  npoints,
double  alpha 
)
static

Master build routine.

std::shared_ptr< RadialGrid > psi::RadialGrid::build ( const std::string &  scheme,
int  npoints,
double *  r,
double *  wr,
double  alpha 
)
static

Hack build routine (TODO: Remove ASAP)

std::shared_ptr< RadialGrid > psi::RadialGrid::build_becke ( int  npoints,
double  alpha 
)
staticprotected

Build the Becke 1988 radial grid.

std::shared_ptr< RadialGrid > psi::RadialGrid::build_treutler ( int  npoints,
double  alpha 
)
staticprotected

Build the Treutler-Ahlrichs 1995 radial grid (scale power = 0.6)

int psi::RadialGrid::npoints ( ) const
inline

Number of points in radial grid.

void psi::RadialGrid::print ( std::string  OutFileRMR = "outfile",
int  level = 1 
) const

Reflection.

double* psi::RadialGrid::r ( ) const
inline

Radial nodes (including alpha scale). You do not own this.

std::string psi::RadialGrid::scheme ( ) const
inline

Scheme of this radial grid.

double* psi::RadialGrid::w ( ) const
inline

Radial weights (including alpha scale and r^2). You do not own this.

Member Data Documentation

double psi::RadialGrid::alpha_
protected

Alpha scale (for user reference)

int psi::RadialGrid::npoints_
protected

Number of points in radial grid.

double* psi::RadialGrid::r_
protected

Nodes (including alpha)

std::string psi::RadialGrid::scheme_
protected

Scheme.

double* psi::RadialGrid::w_
protected

Weights (including alpha and r^2)


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