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

#include <cubature.h>

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

Public Member Functions

 DFTGrid (std::shared_ptr< Molecule > molecule, std::shared_ptr< BasisSet > primary, Options &options)
 
 DFTGrid (std::shared_ptr< Molecule > molecule, std::shared_ptr< BasisSet > primary, std::map< std::string, int > int_opts_map, std::map< std::string, std::string > opts_map, Options &options)
 
virtual ~DFTGrid ()
 
- Public Member Functions inherited from psi::MolecularGrid
 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 buildGridFromOptions (std::map< std::string, int > int_opts_map, std::map< std::string, std::string > opts_map)
 Master builder methods. More...
 
- Protected Member Functions inherited from psi::MolecularGrid
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

std::shared_ptr< BasisSetprimary_
 The primary basis. More...
 
Optionsoptions_
 The Options object. More...
 
- Protected Attributes inherited from psi::MolecularGrid
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::DFTGrid::DFTGrid ( std::shared_ptr< Molecule molecule,
std::shared_ptr< BasisSet primary,
Options options 
)
psi::DFTGrid::DFTGrid ( std::shared_ptr< Molecule molecule,
std::shared_ptr< BasisSet primary,
std::map< std::string, int >  int_opts_map,
std::map< std::string, std::string >  opts_map,
Options options 
)
psi::DFTGrid::~DFTGrid ( )
virtual

Member Function Documentation

void psi::DFTGrid::buildGridFromOptions ( std::map< std::string, int >  int_opts_map,
std::map< std::string, std::string >  opts_map 
)
protected

Master builder methods.

Member Data Documentation

Options& psi::DFTGrid::options_
protected

The Options object.

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

The primary basis.


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