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

#include <cubature.h>

Public Member Functions

 BlockOPoints (SharedVector x, SharedVector y, SharedVector z, SharedVector w, std::shared_ptr< BasisExtents > extents)
 
 BlockOPoints (int npoints, double *x, double *y, double *z, double *w, std::shared_ptr< BasisExtents > extents)
 
virtual ~BlockOPoints ()
 
void refresh ()
 Refresh populations (if extents_->delta() changes) More...
 
int npoints () const
 Number of grid points. More...
 
void print (std::string OutFileRMR="outfile", int print=2)
 Print a trace of this BlockOPoints. More...
 
double * x () const
 The x points. You do not own this. More...
 
double * y () const
 The y points. You do not own this. More...
 
double * z () const
 The z points. You do not own this. More...
 
double * w () const
 The weights. You do not own this. More...
 
const std::vector< int > & shells_local_to_global () const
 Relevant shells, local -> global. More...
 
const std::vector< int > & functions_local_to_global () const
 Relevant functions, local -> global. More...
 

Protected Member Functions

void populate ()
 Populate significant functions given information in extents. More...
 
void bound ()
 Compute bounding sphere. More...
 

Protected Attributes

int npoints_
 number of points in this block More...
 
SharedVector xvec_
 Data holders if requested. More...
 
SharedVector yvec_
 
SharedVector zvec_
 
SharedVector wvec_
 
double * x_
 Pointer to x (does not own) More...
 
double * y_
 Pointer to y (does not own) More...
 
double * z_
 Pointer to z (does not own) More...
 
double * w_
 Pointer to w (does not own) More...
 
std::vector< int > shells_local_to_global_
 Relevant shells, local -> global. More...
 
std::vector< int > functions_local_to_global_
 Relevant functions, local -> global. More...
 
std::shared_ptr< BasisExtentsextents_
 Reference to the extents object. More...
 
Vector3 xc_
 Center of this BlockOPoints. More...
 
double R_
 Bounding radius of the BlockOPoints. More...
 

Constructor & Destructor Documentation

psi::BlockOPoints::BlockOPoints ( SharedVector  x,
SharedVector  y,
SharedVector  z,
SharedVector  w,
std::shared_ptr< BasisExtents extents 
)
psi::BlockOPoints::BlockOPoints ( int  npoints,
double *  x,
double *  y,
double *  z,
double *  w,
std::shared_ptr< BasisExtents extents 
)
psi::BlockOPoints::~BlockOPoints ( )
virtual

Member Function Documentation

void psi::BlockOPoints::bound ( )
protected

Compute bounding sphere.

const std::vector<int>& psi::BlockOPoints::functions_local_to_global ( ) const
inline

Relevant functions, local -> global.

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

Number of grid points.

void psi::BlockOPoints::populate ( )
protected

Populate significant functions given information in extents.

void psi::BlockOPoints::print ( std::string  OutFileRMR = "outfile",
int  print = 2 
)

Print a trace of this BlockOPoints.

void psi::BlockOPoints::refresh ( )
inline

Refresh populations (if extents_->delta() changes)

const std::vector<int>& psi::BlockOPoints::shells_local_to_global ( ) const
inline

Relevant shells, local -> global.

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

The weights. You do not own this.

double* psi::BlockOPoints::x ( ) const
inline

The x points. You do not own this.

double* psi::BlockOPoints::y ( ) const
inline

The y points. You do not own this.

double* psi::BlockOPoints::z ( ) const
inline

The z points. You do not own this.

Member Data Documentation

std::shared_ptr<BasisExtents> psi::BlockOPoints::extents_
protected

Reference to the extents object.

std::vector<int> psi::BlockOPoints::functions_local_to_global_
protected

Relevant functions, local -> global.

int psi::BlockOPoints::npoints_
protected

number of points in this block

double psi::BlockOPoints::R_
protected

Bounding radius of the BlockOPoints.

std::vector<int> psi::BlockOPoints::shells_local_to_global_
protected

Relevant shells, local -> global.

double* psi::BlockOPoints::w_
protected

Pointer to w (does not own)

SharedVector psi::BlockOPoints::wvec_
protected
double* psi::BlockOPoints::x_
protected

Pointer to x (does not own)

Vector3 psi::BlockOPoints::xc_
protected

Center of this BlockOPoints.

SharedVector psi::BlockOPoints::xvec_
protected

Data holders if requested.

double* psi::BlockOPoints::y_
protected

Pointer to y (does not own)

SharedVector psi::BlockOPoints::yvec_
protected
double* psi::BlockOPoints::z_
protected

Pointer to z (does not own)

SharedVector psi::BlockOPoints::zvec_
protected

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