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occ::interaction::polarization_partitioning::CouplingTerm Struct Reference

Represents a pairwise coupling term between two neighbor interactions. More...

#include <polarization_partitioning.h>

Collaboration diagram for occ::interaction::polarization_partitioning::CouplingTerm:
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Public Attributes

size_t neighbor_b_idx
 Index of neighbor B (unique dimer index)
 
size_t neighbor_c_idx
 Index of neighbor C (unique dimer index)
 
double coupling_energy
 Coupling energy in atomic units.
 

Detailed Description

Represents a pairwise coupling term between two neighbor interactions.

For central molecule A with neighbors B and C: coupling_energy = -Σ_i α_i (F_B,i · F_C,i)

This captures field reinforcement (positive) or cancellation (negative)

Member Data Documentation

◆ coupling_energy

double occ::interaction::polarization_partitioning::CouplingTerm::coupling_energy

Coupling energy in atomic units.

◆ neighbor_b_idx

size_t occ::interaction::polarization_partitioning::CouplingTerm::neighbor_b_idx

Index of neighbor B (unique dimer index)

◆ neighbor_c_idx

size_t occ::interaction::polarization_partitioning::CouplingTerm::neighbor_c_idx

Index of neighbor C (unique dimer index)


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