occ::dft::MolecularGrid Class Reference

#include <grid.h>

Public Member Functions
	MolecularGrid (const AOBasis &, const BeckeGridSettings &settings={})
const auto	n_atoms () const
AtomGrid	generate_partitioned_atom_grid (size_t atom_idx) const
AtomGrid	generate_lmg_atom_grid (size_t atomic_number)
const auto &	settings () const

Constructor & Destructor Documentation

MolecularGrid()

occ::dft::MolecularGrid::MolecularGrid	(	const AOBasis &	,
		const BeckeGridSettings &	settings = {}
	)

Member Function Documentation

generate_lmg_atom_grid()

AtomGrid occ::dft::MolecularGrid::generate_lmg_atom_grid

(

size_t

atomic_number

)

generate_partitioned_atom_grid()

AtomGrid occ::dft::MolecularGrid::generate_partitioned_atom_grid

(

size_t

atom_idx

)

const

n_atoms()

const auto occ::dft::MolecularGrid::n_atoms ( ) const

inline

settings()

const auto & occ::dft::MolecularGrid::settings ( ) const

inline

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

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