hirshfeld.h File Reference

#include <occ/core/linear_algebra.h>
#include <occ/core/multipole.h>
#include <occ/dft/grid.h>
#include <occ/qm/mo.h>
#include <occ/qm/shell.h>
#include <occ/slater/slaterbasis.h>
#include <vector>

Include dependency graph for hirshfeld.h:

Classes
class	occ::dft::HirshfeldPartition
	Class implementing Hirshfeld atomic charge analysis. More...

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

Functions
Vec	occ::dft::calculate_hirshfeld_charges (const occ::qm::AOBasis &basis, const occ::qm::MolecularOrbitals &mo, int charge=0)
	Calculate Hirshfeld charges for a molecule.
std::vector< occ::core::Multipole< 4 > >	occ::dft::calculate_hirshfeld_multipoles (const occ::qm::AOBasis &basis, const occ::qm::MolecularOrbitals &mo, int max_multipole_order=4, int charge=0)
	Calculate Hirshfeld multipoles for a molecule.