occ::opt::BernyOptimizer Struct Reference

Berny geometry optimizer implementing the Berny algorithm. More...

#include <berny_optimizer.h>

Public Member Functions
	BernyOptimizer (const core::Molecule &mol, const ConvergenceCriteria &criteria=ConvergenceCriteria{})
	Construct a new Berny Optimizer.
bool	step ()
	Perform one optimization step.
core::Molecule	get_next_geometry () const
	Get the next geometry to evaluate.
void	update (double energy, const Mat3N &gradient)
	Update optimizer with energy and gradient from calculation.
bool	is_converged () const
	Check if optimization has converged.
double	current_energy () const
	Get current energy.
int	current_step () const
	Get current optimization step number.
double	current_trust_radius () const
	Get current trust radius.

Detailed Description

Berny geometry optimizer implementing the Berny algorithm.

This class provides a rational function optimization (RFO) method for molecular geometry optimization using internal coordinates, closely following the Berny reference implementation.

Constructor & Destructor Documentation

BernyOptimizer()

occ::opt::BernyOptimizer::BernyOptimizer	(	const core::Molecule &	mol,
		const ConvergenceCriteria &	criteria = ConvergenceCriteria{}
	)

Construct a new Berny Optimizer.

Parameters

mol	Initial molecular geometry
criteria	Convergence criteria (uses default values if not specified)

Member Function Documentation

current_energy()

double occ::opt::BernyOptimizer::current_energy ( ) const

inline

Get current energy.

Returns

Most recent energy value

current_step()

int occ::opt::BernyOptimizer::current_step ( ) const

inline

Get current optimization step number.

Returns

Step number (0-indexed)

current_trust_radius()

double occ::opt::BernyOptimizer::current_trust_radius ( ) const

inline

Get current trust radius.

Returns

Current trust radius value

get_next_geometry()

core::Molecule occ::opt::BernyOptimizer::get_next_geometry

(

)

const

Get the next geometry to evaluate.

Returns

Molecule with updated coordinates for energy/gradient calculation

is_converged()

bool occ::opt::BernyOptimizer::is_converged ( ) const

inline

Check if optimization has converged.

Returns

true if convergence criteria are satisfied

step()

bool occ::opt::BernyOptimizer::step

(

)

Perform one optimization step.

Returns

true if optimization has converged

update()

void occ::opt::BernyOptimizer::update	(	double	energy,
		const Mat3N &	gradient
	)

Update optimizer with energy and gradient from calculation.

Parameters

energy	Total energy at current geometry
gradient	Cartesian gradient matrix (3 x N_atoms)

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

• /home/runner/work/occ/occ/include/occ/opt/berny_optimizer.h