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

#include <cubature.h>

Inheritance diagram for psi::MolecularGrid:
psi::DFTGrid psi::PseudospectralGrid

Classes

struct  MolecularGridOptions
 

Public Member Functions

 MolecularGrid (std::shared_ptr< Molecule > molecule)
 
virtual ~MolecularGrid ()
 
void buildGridFromOptions (MolecularGridOptions const &opt)
 Build the grid. More...
 
void buildGridFromOptions (MolecularGridOptions const &opt, const std::vector< std::vector< double > > &rs, const std::vector< std::vector< double > > &ws, const std::vector< std::vector< int > > &Ls)
 Build the grid. More...
 
void print (std::string OutFileRMR="outfile", int print=2) const
 Print information about the grid. More...
 
void print_details (std::string OutFileRMR="outfile", int print=2) const
 
std::shared_ptr< Matrixorientation () const
 Orientation matrix. More...
 
const std::vector
< std::shared_ptr< RadialGrid > > & 
radial_grids () const
 Radial grids, per atom. More...
 
const std::vector< std::vector
< std::shared_ptr
< SphericalGrid > > > & 
spherical_grids () const
 Spherical grids, per atom and radial point. More...
 
int * index () const
 index_[fast_index] = slow_index. You do not own this More...
 
int npoints () const
 Number of grid points. More...
 
int max_points () const
 Maximum number of grid points in a block. More...
 
int max_functions () const
 Maximum number of funtions in a block. 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, normalized to 1 on R3. You do not own this. More...
 
std::shared_ptr< BasisExtentsextents () const
 Pointer to basis extents. More...
 
const std::vector
< std::shared_ptr
< BlockOPoints > > & 
blocks () const
 Set of spatially sieved blocks of points, generated by sieve() internally. More...
 
void set_debug (int debug)
 

Protected Member Functions

void postProcess (std::shared_ptr< BasisExtents > extents, int max_points, int min_points, double max_radius)
 Sieve and block. More...
 
void remove_distant_points (double Rcut)
 
void block (int max_points, int min_points, double max_radius)
 

Protected Attributes

int debug_
 
std::shared_ptr< Moleculemolecule_
 The molecule this grid is built on. More...
 
int npoints_
 Total points for this molecule. More...
 
int max_points_
 Maximum number of points in a block. More...
 
int max_functions_
 Maximum number of functions in a block. More...
 
double * x_
 Full x points. More...
 
double * y_
 Full y points. More...
 
double * z_
 Full z points. More...
 
double * w_
 Full weights. More...
 
std::shared_ptr< Matrixorientation_
 Orientation matrix. More...
 
std::vector< std::shared_ptr
< RadialGrid > > 
radial_grids_
 Radial grids, per atom. More...
 
std::vector< std::vector
< std::shared_ptr
< SphericalGrid > > > 
spherical_grids_
 Spherical grids, per atom and radial point. More...
 
int * index_
 index_[fast_index] = slow_index More...
 
std::vector< std::shared_ptr
< BlockOPoints > > 
blocks_
 Vector of blocks. More...
 
std::shared_ptr< BasisExtentsextents_
 Points to basis extents, built internally. More...
 
std::shared_ptr< BasisSetprimary_
 BasisSet from extents_. More...
 
MolecularGridOptions options_
 A copy of the options used, for printing purposes. More...
 

Constructor & Destructor Documentation

psi::MolecularGrid::MolecularGrid ( std::shared_ptr< Molecule molecule)
psi::MolecularGrid::~MolecularGrid ( )
virtual

Member Function Documentation

void psi::MolecularGrid::block ( int  max_points,
int  min_points,
double  max_radius 
)
protected
const std::vector<std::shared_ptr<BlockOPoints> >& psi::MolecularGrid::blocks ( ) const
inline

Set of spatially sieved blocks of points, generated by sieve() internally.

void psi::MolecularGrid::buildGridFromOptions ( MolecularGridOptions const &  opt)

Build the grid.

void psi::MolecularGrid::buildGridFromOptions ( MolecularGridOptions const &  opt,
const std::vector< std::vector< double > > &  rs,
const std::vector< std::vector< double > > &  ws,
const std::vector< std::vector< int > > &  Ls 
)

Build the grid.

std::shared_ptr<BasisExtents> psi::MolecularGrid::extents ( ) const
inline

Pointer to basis extents.

int* psi::MolecularGrid::index ( ) const
inline

index_[fast_index] = slow_index. You do not own this

int psi::MolecularGrid::max_functions ( ) const
inline

Maximum number of funtions in a block.

int psi::MolecularGrid::max_points ( ) const
inline

Maximum number of grid points in a block.

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

Number of grid points.

std::shared_ptr<Matrix> psi::MolecularGrid::orientation ( ) const
inline

Orientation matrix.

void psi::MolecularGrid::postProcess ( std::shared_ptr< BasisExtents extents,
int  max_points,
int  min_points,
double  max_radius 
)
protected

Sieve and block.

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

Print information about the grid.

void psi::MolecularGrid::print_details ( std::string  OutFileRMR = "outfile",
int  print = 2 
) const
const std::vector<std::shared_ptr<RadialGrid> >& psi::MolecularGrid::radial_grids ( ) const
inline

Radial grids, per atom.

void psi::MolecularGrid::remove_distant_points ( double  Rcut)
protected
void psi::MolecularGrid::set_debug ( int  debug)
inline
const std::vector<std::vector<std::shared_ptr<SphericalGrid> > >& psi::MolecularGrid::spherical_grids ( ) const
inline

Spherical grids, per atom and radial point.

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

The weights, normalized to 1 on R3. You do not own this.

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

The x points. You do not own this.

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

The y points. You do not own this.

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

The z points. You do not own this.

Member Data Documentation

std::vector<std::shared_ptr<BlockOPoints> > psi::MolecularGrid::blocks_
protected

Vector of blocks.

int psi::MolecularGrid::debug_
protected
std::shared_ptr<BasisExtents> psi::MolecularGrid::extents_
protected

Points to basis extents, built internally.

int* psi::MolecularGrid::index_
protected

index_[fast_index] = slow_index

int psi::MolecularGrid::max_functions_
protected

Maximum number of functions in a block.

int psi::MolecularGrid::max_points_
protected

Maximum number of points in a block.

std::shared_ptr<Molecule> psi::MolecularGrid::molecule_
protected

The molecule this grid is built on.

int psi::MolecularGrid::npoints_
protected

Total points for this molecule.

MolecularGridOptions psi::MolecularGrid::options_
protected

A copy of the options used, for printing purposes.

std::shared_ptr<Matrix> psi::MolecularGrid::orientation_
protected

Orientation matrix.

std::shared_ptr<BasisSet> psi::MolecularGrid::primary_
protected

BasisSet from extents_.

std::vector<std::shared_ptr<RadialGrid> > psi::MolecularGrid::radial_grids_
protected

Radial grids, per atom.

std::vector<std::vector<std::shared_ptr<SphericalGrid> > > psi::MolecularGrid::spherical_grids_
protected

Spherical grids, per atom and radial point.

double* psi::MolecularGrid::w_
protected

Full weights.

double* psi::MolecularGrid::x_
protected

Full x points.

double* psi::MolecularGrid::y_
protected

Full y points.

double* psi::MolecularGrid::z_
protected

Full z points.


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