population.h File Reference

#include <occ/qm/wavefunction.h>
#include <string>
#include <vector>

Include dependency graph for population.h:

Namespaces
namespace	occ
namespace	occ::driver

Functions
const std::vector< std::string > &	occ::driver::partial_charge_schemes ()
	Names accepted by partial_charges(), in a stable order.
Vec	occ::driver::partial_charges (const qm::Wavefunction &wfn, const std::string &scheme)
	Partial atomic charges (e) of a wavefunction by scheme.