voronoi_charges.h File Reference

#include <occ/core/linear_algebra.h>
#include <occ/dft/molecular_grid.h>
#include <occ/io/grid_settings.h>
#include <occ/qm/mo.h>
#include <occ/qm/shell.h>
#include <occ/slater/slaterbasis.h>
#include <vector>

Include dependency graph for voronoi_charges.h:

Classes
class	occ::dft::VoronoiPartition
	Class implementing Voronoi atomic charge analysis using LogSumExp approximation. More...

Namespaces
namespace	occ
namespace	occ::dft
	functionality related to Kohn-Sham density functional theory

Functions
Vec	occ::dft::calculate_voronoi_charges (const occ::qm::AOBasis &basis, const occ::qm::MolecularOrbitals &mo, int charge=0, double temperature=0.1, bool use_vdw_radii=false, const occ::io::GridSettings &grid_settings=occ::io::GridSettings::from_grid_quality(GridQuality::Coarse))
	Calculate Voronoi charges for a molecule.