CASM::DoF_impl Namespace Reference

Namespaces
	OccupationDoFSpecs_impl

Classes
class	DisplacementDoFTraits
struct	MagSpinDoFSpecs
class	MagSpinDoFTraits
struct	SublatComp
struct	OccupationDoFSpecs
class	OccupationDoFTraits
class	StrainDoFTraits

Enumerations
enum class	SITE_BASIS_FUNCTION_TYPE { CHEBYCHEV , OCCUPATION , COMPOSITION }

Functions
std::vector< double >	chebychev_sublat_prob_vec (Index occupant_dof_size)
std::vector< double >	occupation_sublat_prob_vec (Index occupant_dof_size)
std::vector< double >	composition_sublat_prob_vec (const OccupationDoFSpecs &occ_specs, Index sublat_index, const std::vector< std::string > &allowed_occupants)
Validator	validate (OccupationDoFSpecs const &occ_specs, const Structure &prim)
std::vector< double >	_make_occ_probs (const Site &site, Index b_ind, OccupationDoFSpecs const &occ_specs)
void	_construct_orthonormal_discrete_functions (BasisSet &site_basis, Orbit< PrimPeriodicSymCompare< IntegralCluster >> const &orbit, Structure const &prim, DoF_impl::OccupationDoFSpecs const &occ_specs)

Enumeration Type Documentation

SITE_BASIS_FUNCTION_TYPE

enum CASM::DoF_impl::SITE_BASIS_FUNCTION_TYPE

strong

Enumerator
CHEBYCHEV
OCCUPATION
COMPOSITION

Definition at line 16 of file OccupationDoFTraits.hh.

Function Documentation

_construct_orthonormal_discrete_functions()

void CASM::DoF_impl::_construct_orthonormal_discrete_functions	(	BasisSet &	site_basis,
		Orbit< PrimPeriodicSymCompare< IntegralCluster >> const &	orbit,
		Structure const &	prim,
		DoF_impl::OccupationDoFSpecs const &	occ_specs
	)

Definition at line 203 of file OccupationDoFTraits.cc.

_make_occ_probs()

std::vector<double> CASM::DoF_impl::_make_occ_probs	(	const Site &	site,
		Index	b_ind,
		OccupationDoFSpecs const &	occ_specs
	)

Definition at line 181 of file OccupationDoFTraits.cc.

chebychev_sublat_prob_vec()

std::vector< double > CASM::DoF_impl::chebychev_sublat_prob_vec

(

Index

occupant_dof_size

)

Definition at line 41 of file OccupationDoFTraits.cc.

composition_sublat_prob_vec()

std::vector< double > CASM::DoF_impl::composition_sublat_prob_vec	(	const OccupationDoFSpecs &	occ_specs,
		Index	sublat_index,
		const std::vector< std::string > &	allowed_occupants
	)

Get the sublattice probability vector for composition based functions

Note:

• The values in the probability vector are ordered according to allowed_occupants
• Will throw if missing sublattice (w/ >1 occupant) or missing occupant composition value
• Before calling this, for complete checking of occ_specs, validate with: validate(OccupationDoFSpecs const &occ_specs, const Structure &prim)

Definition at line 51 of file OccupationDoFTraits.cc.

occupation_sublat_prob_vec()

std::vector< double > CASM::DoF_impl::occupation_sublat_prob_vec

(

Index

occupant_dof_size

)

Definition at line 45 of file OccupationDoFTraits.cc.

validate()

Validator CASM::DoF_impl::validate	(	OccupationDoFSpecs const &	occ_specs,
		const Structure &	prim
	)

Validates OccupationDoFSpecs against a prim Structure

Validates OccupationDoFSpecs for:

• valid sublattice indices: in range [0, prim.basis.size()), no duplicates, no missing
• check that molecule names are allowed on sublattices
• check that allowed molecule on a sublattice has a composition value (may be 0)
• check that all sublattices (w/ >1 occupant) have composition

Definition at line 176 of file OccupationDoFTraits.cc.