occ::mults::CrystalOptimizer Class Reference

Rigid molecule crystal structure optimizer. More...

#include <crystal_optimizer.h>

Public Types
using	IterationCallback = std::function< bool(int, double, double)>
	Callback for iteration monitoring: callback(iter, energy, gradient_norm) -> continue?

Public Member Functions
	CrystalOptimizer (CrystalEnergySetup setup, const CrystalOptimizerSettings &settings={})
	Construct optimizer for a crystal structure.
	CrystalOptimizer (const crystal::Crystal &crystal, std::vector< MultipoleSource > multipoles, const CrystalOptimizerSettings &settings={})
	Legacy constructor from Crystal + MultipleSources.
CrystalOptimizerResult	optimize ()
	Run optimization.
CrystalOptimizerResult	optimize (IterationCallback callback)
	Run optimization with iteration callback.
Vec	get_parameters () const
	Get current parameters as flat vector.
void	set_parameters (const Vec &params)
	Set parameters from flat vector.
const std::vector< MoleculeState > &	states () const
	Get current molecular states (all Z UC molecules).
const std::vector< MoleculeState > &	initial_states () const
	Get initial molecular states (before optimization).
crystal::Crystal	build_optimized_crystal () const
	Build optimized crystal from current states.
CrystalEnergyResult	compute_energy_gradient ()
	Compute energy and gradient at current state.
void	reinitialize_states ()
	Re-sync optimizer's states from the energy calculator.
CrystalEnergy &	energy_calculator ()
	Access underlying energy calculator.
const CrystalEnergy &	energy_calculator () const
const CrystalOptimizerSettings &	settings () const
	Access settings.
const SymmetryMapping &	symmetry_mapping () const
	Access symmetry mapping (valid when use_symmetry=true).
int	num_parameters () const
	Number of optimizable parameters.

Detailed Description

Rigid molecule crystal structure optimizer.

Optimizes molecular positions and orientations to minimize the crystal lattice energy. Can operate in two modes:

1. Symmetry-aware (use_symmetry=true, default): Optimizes only Z' independent molecule DOF and generates the remaining Z molecules via symmetry operations. For Z'<1, site symmetry constraints further reduce DOF.
2. All-molecule (use_symmetry=false): Treats all Z molecules as independent (legacy behavior). Useful for debugging.

Member Typedef Documentation

IterationCallback

using occ::mults::CrystalOptimizer::IterationCallback = std::function<bool(int, double, double)>

Callback for iteration monitoring: callback(iter, energy, gradient_norm) -> continue?

Constructor & Destructor Documentation

CrystalOptimizer() [1/2]

occ::mults::CrystalOptimizer::CrystalOptimizer	(	CrystalEnergySetup	setup,
		const CrystalOptimizerSettings &	settings = {}
	)

Construct optimizer for a crystal structure.

Parameters

crystal	Input crystal structure
multipoles	Body-frame multipoles for each unique molecule
settings	Optimization settings Construct from explicit molecule data. Preferred constructor.

CrystalOptimizer() [2/2]

occ::mults::CrystalOptimizer::CrystalOptimizer	(	const crystal::Crystal &	crystal,
		std::vector< MultipoleSource >	multipoles,
		const CrystalOptimizerSettings &	settings = {}
	)

Legacy constructor from Crystal + MultipleSources.

Member Function Documentation

build_optimized_crystal()

crystal::Crystal occ::mults::CrystalOptimizer::build_optimized_crystal

(

)

const

Build optimized crystal from current states.

compute_energy_gradient()

CrystalEnergyResult occ::mults::CrystalOptimizer::compute_energy_gradient

(

)

Compute energy and gradient at current state.

energy_calculator() [1/2]

CrystalEnergy & occ::mults::CrystalOptimizer::energy_calculator ( )

inline

Access underlying energy calculator.

energy_calculator() [2/2]

const CrystalEnergy & occ::mults::CrystalOptimizer::energy_calculator ( ) const

inline

get_parameters()

Vec occ::mults::CrystalOptimizer::get_parameters

(

)

const

Get current parameters as flat vector.

initial_states()

const std::vector< MoleculeState > & occ::mults::CrystalOptimizer::initial_states ( ) const

inline

Get initial molecular states (before optimization).

num_parameters()

int occ::mults::CrystalOptimizer::num_parameters ( ) const

inline

Number of optimizable parameters.

optimize() [1/2]

CrystalOptimizerResult occ::mults::CrystalOptimizer::optimize

(

)

Run optimization.

Returns

Optimization result including optimized structure

optimize() [2/2]

CrystalOptimizerResult occ::mults::CrystalOptimizer::optimize

(

IterationCallback

callback

)

Run optimization with iteration callback.

Parameters

callback

Called after each iteration

Returns

Optimization result

reinitialize_states()

void occ::mults::CrystalOptimizer::reinitialize_states

(

)

Re-sync optimizer's states from the energy calculator.

Call this after modifying the energy calculator externally (e.g., via CrystalEnergySetup).

set_parameters()

void occ::mults::CrystalOptimizer::set_parameters

(

const Vec &

params

)

Set parameters from flat vector.

settings()

const CrystalOptimizerSettings & occ::mults::CrystalOptimizer::settings ( ) const

inline

Access settings.

states()

const std::vector< MoleculeState > & occ::mults::CrystalOptimizer::states ( ) const

inline

Get current molecular states (all Z UC molecules).

symmetry_mapping()

const SymmetryMapping & occ::mults::CrystalOptimizer::symmetry_mapping ( ) const

inline

Access symmetry mapping (valid when use_symmetry=true).

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

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