occ::interaction::polarization_partitioning::PairContribution Struct Reference

Represents the partitioned polarization energy contribution from a dimer pair. More...

#include <polarization_partitioning.h>

Collaboration diagram for occ::interaction::polarization_partitioning::PairContribution:

Public Attributes
size_t	molecule_a_idx
	Index of molecule A.
size_t	molecule_b_idx
	Index of molecule B
std::vector< AtomContribution >	atoms_a
	Atom-level contributions in molecule A.
std::vector< AtomContribution >	atoms_b
	Atom-level contributions in molecule B.
double	total_energy
	Total attributed pair energy (atomic units)

Detailed Description

Represents the partitioned polarization energy contribution from a dimer pair.

Member Data Documentation

atoms_a

std::vector<AtomContribution> occ::interaction::polarization_partitioning::PairContribution::atoms_a

Atom-level contributions in molecule A.

atoms_b

std::vector<AtomContribution> occ::interaction::polarization_partitioning::PairContribution::atoms_b

Atom-level contributions in molecule B.

molecule_a_idx

size_t occ::interaction::polarization_partitioning::PairContribution::molecule_a_idx

Index of molecule A.

molecule_b_idx

size_t occ::interaction::polarization_partitioning::PairContribution::molecule_b_idx

Index of molecule B

total_energy

double occ::interaction::polarization_partitioning::PairContribution::total_energy

Total attributed pair energy (atomic units)

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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