#include <ClexBasis.hh>

Detailed Description

Definition at line 31 of file ClexBasis.hh.

Public Types
typedef std::vector< BasisSet >	BSetOrbit

typedef std::vector< BSetOrbit >::const_iterator	BSetOrbitIterator

typedef Structure	PrimType

typedef std::shared_ptr< const Structure >	PrimType_ptr

Public Member Functions
	ClexBasis (PrimType_ptr _prim_ptr, ClexBasisSpecs const &_basis_set_specs, ParsingDictionary< DoFType::Traits > const *_dof_dict)

PrimType const &	prim () const

PrimType_ptr	shared_prim () const

ClexBasisSpecs const &	basis_set_specs () const

ParsingDictionary< DoFType::Traits > const *	dof_dict () const

DoFType::Traits const &	lookup_dof_type_traits (std::string const &key) const

Index	n_sublat () const
	Total number of basis sites in primitive cell. More...

Index	n_orbits () const
	Total number of BasisSet orbits. More...

Index	n_functions () const
	Total number of basis functions. More...

BasisSet const &	clust_basis (Index orbit_ind, Index equiv_ind) const
	Const access of clust basis of orbit. More...

BSetOrbit const &	bset_orbit (Index orbit_ind) const
	Const access of BSetOrbit of orbit. More...

BSetOrbitIterator	begin () const
	Const iterator to first BasisSet orbit. More...

BSetOrbitIterator	cbegin () const
	Const iterator to first BasisSet orbit. More...

BSetOrbitIterator	end () const
	Const past-the-end iterator for BasisSet orbits. More...

BSetOrbitIterator	cend () const
	Const past-the-end iterator for BasisSet orbits. More...

std::map< DoFKey, std::vector< BasisSet > > const &	site_bases () const
	Const access to dictionary of all site BasisSets. More...

std::map< DoFKey, std::vector< BasisSet > > const &	global_bases () const
	Const access to dictionary of all global BasisSets. More...

template<typename OrbitIterType >
void	generate (OrbitIterType _begin, OrbitIterType _end)
	generate clust_basis for all equivalent clusters in More...

template<typename OrbitIteratorType >
void	generate (OrbitIteratorType _orbit_begin, OrbitIteratorType _orbit_end)

Private Member Functions
template<typename OrbitType >
BasisSet	_construct_prototype_basis (OrbitType const &_orbit, std::vector< DoFKey > const &local_keys, std::vector< DoFKey > const &global_keys, Index max_poly_order) const

void	_populate_site_bases ()
	Performs heavy lifting for populating site bases in m_site_bases. More...

Private Attributes
PrimType_ptr	m_prim_ptr

ClexBasisSpecs	m_basis_set_specs

ParsingDictionary< DoFType::Traits > const *	m_dof_dict

notstd::cloneable_ptr< ClexBasisBuilder >	m_basis_builder
	pointer to class that constructs cluster functions More...

std::vector< BSetOrbit >	m_bset_tree
	Collection of all cluster orbits (are we keeping this?) More...

std::map< DoFKey, std::vector< BasisSet > >	m_site_bases
	Dictionary of all site BasisSets, initialized on construction m_site_basis[DOF][b] gives site basis functions for 'DOF' at site 'b' of prim. More...

std::map< DoFKey, std::vector< BasisSet > >	m_global_bases
	Dictionary of all global BasisSets, initialized. More...

Member Typedef Documentation

◆ BSetOrbit

typedef std::vector<BasisSet> CASM::ClexBasis::BSetOrbit

Definition at line 33 of file ClexBasis.hh.

◆ BSetOrbitIterator

typedef std::vector<BSetOrbit>::const_iterator CASM::ClexBasis::BSetOrbitIterator

Definition at line 34 of file ClexBasis.hh.

◆ PrimType

typedef Structure CASM::ClexBasis::PrimType

Definition at line 36 of file ClexBasis.hh.

◆ PrimType_ptr

typedef std::shared_ptr<const Structure> CASM::ClexBasis::PrimType_ptr

Definition at line 37 of file ClexBasis.hh.

Constructor & Destructor Documentation

◆ ClexBasis()

CASM::ClexBasis::ClexBasis	(	PrimType_ptr	_prim_ptr,
		ClexBasisSpecs const &	_basis_set_specs,
		ParsingDictionary< DoFType::Traits > const *	_dof_dict
	)

Constructor

Parameters

_prim_ptr	Shared pointer to prim Structure
_basis_function_specs	Parameters specifying how to construct basis functions. See BasisFunctionSpecs for documentation of options.

The constructor constructs site bases, so that they are ready to be used when the generate method is called with a range of cluster orbits to generate cluster expasion basis functions.

Definition at line 31 of file ClexBasis.cc.

Member Function Documentation

◆ _construct_prototype_basis()

template<typename OrbitType >

template BasisSet CASM::ClexBasis::_construct_prototype_basis< AperiodicIntegralClusterOrbit >	(	OrbitType const &	_orbit,
		std::vector< DoFKey > const &	local_keys,
		std::vector< DoFKey > const &	global_keys,
		Index	max_poly_order
	)		const

private

Definition at line 109 of file ClexBasis_impl.hh.

◆ _populate_site_bases()

void CASM::ClexBasis::_populate_site_bases ( )

private

Performs heavy lifting for populating site bases in m_site_bases.

Definition at line 107 of file ClexBasis.cc.

◆ basis_set_specs()

ClexBasisSpecs const & CASM::ClexBasis::basis_set_specs ( ) const

Definition at line 75 of file ClexBasis.cc.

◆ begin()

BSetOrbitIterator CASM::ClexBasis::begin ( ) const

inline

Const iterator to first BasisSet orbit.

Definition at line 83 of file ClexBasis.hh.

◆ bset_orbit()

BSetOrbit const& CASM::ClexBasis::bset_orbit ( Index orbit_ind ) const

inline

Const access of BSetOrbit of orbit.

Parameters

orbit_ind

Definition at line 78 of file ClexBasis.hh.

◆ cbegin()

BSetOrbitIterator CASM::ClexBasis::cbegin ( ) const

inline

Const iterator to first BasisSet orbit.

Definition at line 86 of file ClexBasis.hh.

◆ cend()

BSetOrbitIterator CASM::ClexBasis::cend ( ) const

inline

Const past-the-end iterator for BasisSet orbits.

Definition at line 92 of file ClexBasis.hh.

◆ clust_basis()

BasisSet const& CASM::ClexBasis::clust_basis	(	Index	orbit_ind,
		Index	equiv_ind
	)		const

inline

Const access of clust basis of orbit.

Parameters

orbit_ind	and equivalent cluster
equiv_ind

Definition at line 73 of file ClexBasis.hh.

◆ dof_dict()

ParsingDictionary< DoFType::Traits > const * CASM::ClexBasis::dof_dict ( ) const

Definition at line 79 of file ClexBasis.cc.

◆ end()

BSetOrbitIterator CASM::ClexBasis::end ( ) const

inline

Const past-the-end iterator for BasisSet orbits.

Definition at line 89 of file ClexBasis.hh.

◆ generate() [1/2]

template<typename OrbitIteratorType >

void CASM::ClexBasis::generate	(	OrbitIteratorType	_orbit_begin,
		OrbitIteratorType	_orbit_end
	)

Definition at line 31 of file ClexBasis_impl.hh.

◆ generate() [2/2]

template<typename OrbitIterType >

void CASM::ClexBasis::generate	(	OrbitIterType	_begin,
		OrbitIterType	_end
	)

generate clust_basis for all equivalent clusters in

Parameters

_orbitree
_begin,_end	A range of cluster orbits for which to generate cluster basis functions

◆ global_bases()

std::map<DoFKey, std::vector<BasisSet> > const& CASM::ClexBasis::global_bases ( ) const

inline

Const access to dictionary of all global BasisSets.

Definition at line 100 of file ClexBasis.hh.

◆ lookup_dof_type_traits()

DoFType::Traits const & CASM::ClexBasis::lookup_dof_type_traits ( std::string const & key ) const

Definition at line 83 of file ClexBasis.cc.

◆ n_functions()

Index CASM::ClexBasis::n_functions ( ) const

Total number of basis functions.

Definition at line 96 of file ClexBasis.cc.

◆ n_orbits()

Index CASM::ClexBasis::n_orbits ( ) const

Total number of BasisSet orbits.

Total number of cluster orbits.

Definition at line 93 of file ClexBasis.cc.

◆ n_sublat()

Index CASM::ClexBasis::n_sublat ( ) const

Total number of basis sites in primitive cell.

Definition at line 90 of file ClexBasis.cc.

◆ prim()

const ClexBasis::PrimType & CASM::ClexBasis::prim ( ) const

Definition at line 71 of file ClexBasis.cc.

◆ shared_prim()

ClexBasis::PrimType_ptr CASM::ClexBasis::shared_prim ( ) const

Definition at line 73 of file ClexBasis.cc.

◆ site_bases()

std::map<DoFKey, std::vector<BasisSet> > const& CASM::ClexBasis::site_bases ( ) const

inline

Const access to dictionary of all site BasisSets.

Definition at line 95 of file ClexBasis.hh.

Member Data Documentation

◆ m_basis_builder

notstd::cloneable_ptr<ClexBasisBuilder> CASM::ClexBasis::m_basis_builder

private

pointer to class that constructs cluster functions

Definition at line 129 of file ClexBasis.hh.

◆ m_basis_set_specs

ClexBasisSpecs CASM::ClexBasis::m_basis_set_specs

private

Definition at line 124 of file ClexBasis.hh.

◆ m_bset_tree

std::vector<BSetOrbit> CASM::ClexBasis::m_bset_tree

private

Collection of all cluster orbits (are we keeping this?)

Collection of all cluster BasisSets, one per cluster orbit

Definition at line 135 of file ClexBasis.hh.

◆ m_dof_dict

ParsingDictionary<DoFType::Traits> const* CASM::ClexBasis::m_dof_dict

private

Definition at line 126 of file ClexBasis.hh.

◆ m_global_bases

std::map<DoFKey, std::vector<BasisSet> > CASM::ClexBasis::m_global_bases

private

Dictionary of all global BasisSets, initialized.

Definition at line 143 of file ClexBasis.hh.

◆ m_prim_ptr

PrimType_ptr CASM::ClexBasis::m_prim_ptr

private

Definition at line 122 of file ClexBasis.hh.

◆ m_site_bases

std::map<DoFKey, std::vector<BasisSet> > CASM::ClexBasis::m_site_bases

private

Dictionary of all site BasisSets, initialized on construction m_site_basis[DOF][b] gives site basis functions for 'DOF' at site 'b' of prim.

Definition at line 140 of file ClexBasis.hh.

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

/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/include/casm/clex/ClexBasis.hh
/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/include/casm/clex/ClexBasis_impl.hh
/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/src/casm/clex/ClexBasis.cc

Detailed Description

Public Types

Public Member Functions

Private Member Functions

Private Attributes

Member Typedef Documentation

◆ BSetOrbit

◆ BSetOrbitIterator

◆ PrimType

◆ PrimType_ptr

Constructor & Destructor Documentation

◆ ClexBasis()

Member Function Documentation

◆ _construct_prototype_basis()

◆ _populate_site_bases()

◆ basis_set_specs()

◆ begin()

◆ bset_orbit()

◆ cbegin()

◆ cend()

◆ clust_basis()

◆ dof_dict()

◆ end()

◆ generate() [1/2]

◆ generate() [2/2]

◆ global_bases()

◆ lookup_dof_type_traits()

◆ n_functions()

◆ n_orbits()

◆ n_sublat()

◆ prim()

◆ shared_prim()

◆ site_bases()

Member Data Documentation

◆ m_basis_builder

◆ m_basis_set_specs

◆ m_bset_tree

◆ m_dof_dict

◆ m_global_bases

◆ m_prim_ptr

◆ m_site_bases