occ::dft::MolecularGridPoints Class Reference

#include <grid.h>

Public Member Functions
	MolecularGridPoints ()=default
	MolecularGridPoints (const Mat3N &points, const Vec &weights, const std::vector< std::pair< size_t, size_t > > &atom_blocks)
	MolecularGridPoints (const std::vector< AtomGrid > &atom_grids)
void	initialize_from_atom_grids (const std::vector< AtomGrid > &atom_grids)
size_t	num_points () const
size_t	num_atoms () const
const Mat3N &	points () const
const Vec &	weights () const
const std::vector< std::pair< size_t, size_t > > &	atom_blocks () const
Eigen::Ref< const Mat3N >	points_for_atom (size_t atom_idx) const
Eigen::Ref< const Vec >	weights_for_atom (size_t atom_idx) const
AtomGrid	get_atom_grid (size_t atom_idx, uint_fast8_t atomic_number) const

Constructor & Destructor Documentation

MolecularGridPoints() [1/3]

occ::dft::MolecularGridPoints::MolecularGridPoints ( )

default

MolecularGridPoints() [2/3]

occ::dft::MolecularGridPoints::MolecularGridPoints ( const Mat3N &  points, const Vec &  weights, const std::vector< std::pair< size_t, size_t > > &  atom_blocks  )

inline

MolecularGridPoints() [3/3]

occ::dft::MolecularGridPoints::MolecularGridPoints ( const std::vector< AtomGrid > &  atom_grids )

inline

Member Function Documentation

atom_blocks()

const std::vector< std::pair< size_t, size_t > > & occ::dft::MolecularGridPoints::atom_blocks ( ) const

inline

get_atom_grid()

AtomGrid occ::dft::MolecularGridPoints::get_atom_grid ( size_t  atom_idx, uint_fast8_t  atomic_number  ) const

inline

initialize_from_atom_grids()

void occ::dft::MolecularGridPoints::initialize_from_atom_grids ( const std::vector< AtomGrid > &  atom_grids )

inline

num_atoms()

size_t occ::dft::MolecularGridPoints::num_atoms ( ) const

inline

num_points()

size_t occ::dft::MolecularGridPoints::num_points ( ) const

inline

points()

const Mat3N & occ::dft::MolecularGridPoints::points ( ) const

inline

points_for_atom()

Eigen::Ref< const Mat3N > occ::dft::MolecularGridPoints::points_for_atom ( size_t  atom_idx ) const

inline

weights()

const Vec & occ::dft::MolecularGridPoints::weights ( ) const

inline

weights_for_atom()

Eigen::Ref< const Vec > occ::dft::MolecularGridPoints::weights_for_atom ( size_t  atom_idx ) const

inline

---

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

• /home/runner/work/occ/occ/include/occ/dft/grid.h