occ
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Represents a pairwise coupling term between two neighbor interactions. More...
#include <polarization_partitioning.h>
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. | |
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)
double occ::interaction::polarization_partitioning::CouplingTerm::coupling_energy |
Coupling energy in atomic units.
size_t occ::interaction::polarization_partitioning::CouplingTerm::neighbor_b_idx |
Index of neighbor B (unique dimer index)
size_t occ::interaction::polarization_partitioning::CouplingTerm::neighbor_c_idx |
Index of neighbor C (unique dimer index)