eeq.h File Reference

#include <occ/core/linear_algebra.h>

Include dependency graph for eeq.h:

Classes
struct	occ::core::charges::EeqWithGradient
	EEQ partial charges + their derivative wrt nuclear positions. More...
struct	occ::core::charges::EeqEwaldData

Namespaces
namespace	occ
namespace	occ::core
	fundamental functionality for linear algebra, utilities, molecules and more
namespace	occ::core::charges

Functions
Vec	occ::core::charges::eeq_coordination_numbers (const occ::IVec &atomic_numbers, const occ::Mat3N &positions)
	Determine the atomic coordination numbers of atoms at provided positions, for the EEQ method described in https://dx.doi.org/10.1063/1.5090222.
Vec	occ::core::charges::eeq_partial_charges (const occ::IVec &atomic_numbers, const occ::Mat3N &positions, double charge=0.0)
	Determine the atomic partial charges of atoms at provided positions, constraining the net charge, using the EEQ method described in https://dx.doi.org/10.1063/1.5090222.
EeqWithGradient	occ::core::charges::eeq_partial_charges_and_gradient (const occ::IVec &atomic_numbers, const occ::Mat3N &positions_angstrom, double charge=0.0)
EeqEwaldData	occ::core::charges::build_eeq_ewald_data (const occ::Mat3 &lattice_bohr, double tol=1e-10, double alpha_user=0.0)
occ::Vec	occ::core::charges::eeq_coordination_numbers_periodic (const occ::IVec &atomic_numbers, const occ::Mat3N &positions_angstrom, const occ::Mat3 &lattice_angstrom, double cutoff_angstrom=25.0)
occ::Vec	occ::core::charges::eeq_partial_charges_periodic (const occ::IVec &atomic_numbers, const occ::Mat3N &positions_angstrom, const occ::Mat3 &lattice_angstrom, double total_charge=0.0, double tol=1e-10)