occ::interaction::polarization_partitioning::AtomContribution Struct Reference

Represents the contribution of a single atom to polarization energy attribution. More...

#include <polarization_partitioning.h>

Collaboration diagram for occ::interaction::polarization_partitioning::AtomContribution:

Public Attributes
size_t	atom_idx
	Index of the atom within its molecule.
double	energy
	Attributed polarization energy for this atom.
Vec3	total_field
	Total electric field at this atom.
Vec3	pair_field
	Field contribution from the specific pair.
double	polarizability
	Atomic polarizability.

Detailed Description

Represents the contribution of a single atom to polarization energy attribution.

Member Data Documentation

atom_idx

size_t occ::interaction::polarization_partitioning::AtomContribution::atom_idx

Index of the atom within its molecule.

energy

double occ::interaction::polarization_partitioning::AtomContribution::energy

Attributed polarization energy for this atom.

pair_field

Vec3 occ::interaction::polarization_partitioning::AtomContribution::pair_field

Field contribution from the specific pair.

polarizability

double occ::interaction::polarization_partitioning::AtomContribution::polarizability

Atomic polarizability.

total_field

Vec3 occ::interaction::polarization_partitioning::AtomContribution::total_field

Total electric field at this atom.

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

• /home/runner/work/occ/occ/include/occ/interaction/polarization_partitioning.h