Functions
double	strain_cost (const Lattice &relaxed_lat, const ConfigDoF &_dof, Index Nsites)
	Calculate the strain cost function of a ConfigDoF using LatticeMap::calc_strain_cost() More...

double	basis_cost (const ConfigDoF &_dof, Index Nsites)
	Calculate the basis cost function of a ConfigDoF as the mean-square displacement of its atoms. More...

Lattice	find_nearest_super_lattice (const Lattice &prim_lat, const Lattice &relaxed_lat, const SymGroup &sym_group, Eigen::Matrix3d &trans_mat, Eigen::Matrix3d &deformation, double &best_cost, Index min_vol, Index max_vol, double _tol)

Lattice	find_nearest_super_lattice (const Lattice &prim_lat, const Lattice &relaxed_lat, const SymGroup &sym_group, Eigen::Matrix3d &trans_mat, Eigen::Matrix3d &deformation, double &best_cost, const std::vector< Lattice > &from_range, double _tol)

Lattice	find_nearest_super_lattice (const Lattice &prim_lat, const Lattice &relaxed_lat, const SymGroup &sym_group, Eigen::Matrix3d &deformation, Eigen::Matrix3d &trans_mat, const std::vector< Lattice > &from_range, double _tol)

Lattice	find_nearest_super_lattice (const Lattice &prim_lat, const Lattice &relaxed_lat, const SymGroup &sym_group, Eigen::Matrix3d &deformation, Eigen::Matrix3d &trans_mat, Index min_vol, Index max_vol, double _tol)

Function Documentation

double CASM::ConfigMapping::basis_cost	(	const ConfigDoF &	_dof,
		Index	Nsites
	)

Calculate the basis cost function of a ConfigDoF as the mean-square displacement of its atoms.

Parameters

Nsites number of atoms in the relaxed structure, for proper normalization

Definition at line 17 of file ConfigMapping.cc.

Lattice CASM::ConfigMapping::find_nearest_super_lattice	(	const Lattice &	prim_lat,
		const Lattice &	relaxed_lat,
		const SymGroup &	sym_group,
		Eigen::Matrix3d &	deformation,
		Eigen::Matrix3d &	trans_mat,
		const std::vector< Lattice > &	from_range,
		double	_tol
	)

Definition at line 23 of file ConfigMapping.cc.

Lattice CASM::ConfigMapping::find_nearest_super_lattice	(	const Lattice &	prim_lat,
		const Lattice &	relaxed_lat,
		const SymGroup &	sym_group,
		Eigen::Matrix3d &	deformation,
		Eigen::Matrix3d &	trans_mat,
		Index	min_vol,
		Index	max_vol,
		double	_tol
	)

Definition at line 51 of file ConfigMapping.cc.

Lattice CASM::ConfigMapping::find_nearest_super_lattice	(	const Lattice &	prim_lat,
		const Lattice &	relaxed_lat,
		const SymGroup &	sym_group,
		Eigen::Matrix3d &	trans_mat,
		Eigen::Matrix3d &	deformation,
		double &	best_cost,
		Index	min_vol,
		Index	max_vol,
		double	_tol
	)

Lattice CASM::ConfigMapping::find_nearest_super_lattice	(	const Lattice &	prim_lat,
		const Lattice &	relaxed_lat,
		const SymGroup &	sym_group,
		Eigen::Matrix3d &	trans_mat,
		Eigen::Matrix3d &	deformation,
		double &	best_cost,
		const std::vector< Lattice > &	from_range,
		double	_tol
	)

double CASM::ConfigMapping::strain_cost	(	const Lattice &	relaxed_lat,
		const ConfigDoF &	_dof,
		Index	Nsites
	)

Calculate the strain cost function of a ConfigDoF using LatticeMap::calc_strain_cost()

Parameters

Nsites number of atoms in the relaxed structure, for proper normalization

Definition at line 11 of file ConfigMapping.cc.

Functions