#include <cosmors_driver.h>

Collaboration diagram for occ::driver::ConductorResult:

Public Attributes
solvent::cosmors::Segments	segments

qm::Wavefunction	wavefunction

double	energy_gas {0.0}

double	energy_conductor {0.0}

Vec	dielectric_energies
	Per-element screening energy ½σ_iφ_i on the conductor cavity (Hartree).

double	cavity_area {0.0}
	Å²

double	cavity_volume {0.0}
	Å³

double	screening_charge {0.0}
	Σ a_i σ_i against −q_solute; the gap is the cavity discretisation error.

Member Data Documentation

◆ cavity_area

double occ::driver::ConductorResult::cavity_area {0.0}

Å²

◆ cavity_volume

double occ::driver::ConductorResult::cavity_volume {0.0}

Å³

◆ dielectric_energies

Vec occ::driver::ConductorResult::dielectric_energies

Per-element screening energy ½σ_iφ_i on the conductor cavity (Hartree).

Summed this is the variational part of energy_conductor − energy_gas; the remainder is the electronic relaxation cost, which has no per-element decomposition.

◆ energy_conductor

double occ::driver::ConductorResult::energy_conductor {0.0}

◆ energy_gas

double occ::driver::ConductorResult::energy_gas {0.0}

◆ screening_charge

double occ::driver::ConductorResult::screening_charge {0.0}

Σ a_i σ_i against −q_solute; the gap is the cavity discretisation error.

◆ segments

solvent::cosmors::Segments occ::driver::ConductorResult::segments

◆ wavefunction

qm::Wavefunction occ::driver::ConductorResult::wavefunction

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

/home/runner/work/occ/occ/include/occ/driver/cosmors_driver.h

Public Attributes