Result from crystal structure optimization. More...

#include <crystal_optimizer.h>

Public Attributes
std::optional< crystal::Crystal >	optimized_crystal
	Optimized structure.

double	final_energy = 0.0
	Final total energy (kJ/mol per molecule)

double	electrostatic_energy = 0.0
	Electrostatic component.

double	repulsion_dispersion_energy = 0.0
	Short-range component.

double	pressure_volume_energy = 0.0
	pV term in objective (kJ/mol per molecule)

int	iterations = 0
	Optimizer iterations.

int	function_evaluations = 0
	Total energy/gradient evaluations.

bool	converged = false
	Whether optimization converged.

std::string	termination_reason
	Reason for stopping.

std::vector< MoleculeState >	final_states
	Final molecular states.

double	initial_energy = 0.0
	Starting energy for comparison.

Detailed Description

Result from crystal structure optimization.

Member Data Documentation

◆ converged

bool occ::mults::CrystalOptimizerResult::converged = false

Whether optimization converged.

◆ electrostatic_energy

double occ::mults::CrystalOptimizerResult::electrostatic_energy = 0.0

Electrostatic component.

◆ final_energy

double occ::mults::CrystalOptimizerResult::final_energy = 0.0

Final total energy (kJ/mol per molecule)

◆ final_states

std::vector<MoleculeState> occ::mults::CrystalOptimizerResult::final_states

Final molecular states.

◆ function_evaluations

int occ::mults::CrystalOptimizerResult::function_evaluations = 0

Total energy/gradient evaluations.

◆ initial_energy

double occ::mults::CrystalOptimizerResult::initial_energy = 0.0

Starting energy for comparison.

◆ iterations

int occ::mults::CrystalOptimizerResult::iterations = 0

Optimizer iterations.

◆ optimized_crystal

std::optional<crystal::Crystal> occ::mults::CrystalOptimizerResult::optimized_crystal

Optimized structure.

◆ pressure_volume_energy

double occ::mults::CrystalOptimizerResult::pressure_volume_energy = 0.0

pV term in objective (kJ/mol per molecule)

◆ repulsion_dispersion_energy

double occ::mults::CrystalOptimizerResult::repulsion_dispersion_energy = 0.0

Short-range component.

◆ termination_reason

std::string occ::mults::CrystalOptimizerResult::termination_reason

Reason for stopping.

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

/home/runner/work/occ/occ/include/occ/mults/crystal_optimizer.h

Public Attributes