#include <Clexulator.hh>

Detailed Description

Abstract base class for cluster expansion correlation calculations.

Definition at line 25 of file Clexulator.hh.

Public Types
typedef unsigned int	size_type

Public Member Functions
	Base (size_type _nlist_size, size_type _corr_size, size_type _n_point_corr)

virtual	~Base ()

size_type	nlist_size () const
	Neighbor list size. More...

size_type	corr_size () const
	Number of correlations. More...

size_type	n_point_corr () const
	Valid range for `neighbor_ind` argument to calc_point_corr. More...

std::unique_ptr< Base >	clone () const
	Clone the Clexulator. More...

virtual ClexParamPack const &	param_pack () const =0
	Obtain const reference to abstract ClexParamPack object. More...

virtual ClexParamPack &	param_pack ()=0
	Obtain reference to abstract ClexParamPack object. More...

ClexParamKey const &	param_key (std::string const &_param_name) const
	Obtain ClexParamKey for a particular parameter. More...

void	set_evaluation (ClexParamKey const &_param_key, std::vector< std::function< double(ConfigDoF const &)> > const &_basis_set)
	Alter evaluation of parameters specified by. More...

void	set_evaluation (ClexParamKey const &_param_key, std::vector< std::function< double(std::vector< double > const &)> > const &_basis_set)
	Alter evaluation of parameters specified by. More...

void	set_evaluation (ClexParamKey const &_param_key, std::string const &_eval_type)
	Alter evaluation of parameters specified by. More...

std::string	check_evaluation (ClexParamKey const &_param_key) const
	Check evaluation mode of parameters specified by. More...

const std::set< UnitCell > &	neighborhood () const
	The UnitCellCoord involved in calculating the basis functions, relative origin UnitCell. More...

const std::set< UnitCell > &	neighborhood (size_type linear_orbit_index) const
	The UnitCellCoord involved in calculating the basis functions for a particular orbit, relative origin UnitCell. More...

const PrimNeighborList::Matrix3Type &	weight_matrix () const
	The weight matrix used for ordering the neighbor list. More...

void	calc_global_corr_contribution (ConfigDoF const &_input_configdof, long int const _nlist_begin, long int const _nlist_end, double _corr_begin, double _corr_end) const
	Calculate contribution to global correlations from one unit cell. More...

void	calc_global_corr_contribution (ConfigDoF const &_input_configdof, long int const _nlist_begin, long int const _nlist_end) const
	Calculate contribution to global correlations from one unit cell. More...

void	calc_restricted_global_corr_contribution (ConfigDoF const &_input_configdof, long int const _nlist_begin, long int const _nlist_end, double _corr_begin, double _corr_end, size_type const _corr_ind_begin, size_type const _corr_ind_end) const
	Calculate contribution to select global correlations from one unit cell. More...

void	calc_point_corr (ConfigDoF const &_input_configdof, long int const _nlist_begin, long int const _nlist_end, int neighbor_ind, double _corr_begin, double _corr_end) const
	Calculate point correlations about basis site 'neighbor_ind'. More...

void	calc_restricted_point_corr (ConfigDoF const &_input_configdof, long int const _nlist_begin, long int const _nlist_end, int neighbor_ind, double _corr_begin, double _corr_end, size_type const _corr_ind_begin, size_type const _corr_ind_end) const
	Calculate select point correlations about basis site 'neighbor_ind'. More...

void	calc_delta_point_corr (ConfigDoF const &_input_configdof, long int const _nlist_begin, long int const _nlist_end, int neighbor_ind, int occ_i, int occ_f, double _corr_begin, double _corr_end) const
	Calculate the change in point correlations due to changing an occupant. More...

void	calc_restricted_delta_point_corr (ConfigDoF const &_input_configdof, long int const _nlist_begin, long int const _nlist_end, int neighbor_ind, int occ_i, int occ_f, double _corr_begin, double _corr_end, size_type const _corr_ind_begin, size_type const _corr_ind_end) const
	Calculate the change in select point correlations due to changing an occupant. More...

Protected Member Functions
virtual void	_calc_global_corr_contribution () const =0

virtual void	_calc_global_corr_contribution (double *_corr_begin) const =0

virtual void	_calc_restricted_global_corr_contribution (size_type const _corr_ind_begin, size_type const _corr_ind_end) const =0

virtual void	_calc_restricted_global_corr_contribution (double _corr_begin, size_type const _corr_ind_begin, size_type const *_corr_ind_end) const =0

virtual void	_calc_point_corr (int neighbor_ind) const =0

virtual void	_calc_point_corr (int neighbor_ind, double *_corr_begin) const =0

virtual void	_calc_restricted_point_corr (int neighbor_ind, size_type const _corr_ind_begin, size_type const _corr_ind_end) const =0

virtual void	_calc_restricted_point_corr (int neighbor_ind, double _corr_begin, size_type const _corr_ind_begin, size_type const *_corr_ind_end) const =0

virtual void	_calc_delta_point_corr (int neighbor_ind, int occ_i, int occ_f) const =0

virtual void	_calc_delta_point_corr (int neighbor_ind, int occ_i, int occ_f, double *_corr_begin) const =0

virtual void	_calc_restricted_delta_point_corr (int neighbor_ind, int occ_i, int occ_f, size_type const _corr_ind_begin, size_type const _corr_ind_end) const =0

virtual void	_calc_restricted_delta_point_corr (int neighbor_ind, int occ_i, int occ_f, double _corr_begin, size_type const _corr_ind_begin, size_type const *_corr_ind_end) const =0

void	_register_local_dof (std::string const &_type_name, Index _ind)

void	_register_global_dof (std::string const &_type_name, Index _ind)

ConfigDoF const &	_configdof () const
	access reference to internally pointed ConfigDoF More...

Index const &	_l (Index nlist_ind) const
	access reference to internally pointed ConfigDoF More...

void	_set_nlist (const long int _nlist_begin, const long int _nlist_end) const
	Set pointer to neighbor list. More...

Protected Attributes
std::set< UnitCell >	m_neighborhood
	The UnitCellCoord involved in calculating the basis functions, relative origin UnitCell. More...

std::vector< std::set< UnitCell > >	m_orbit_neighborhood
	The UnitCellCoord involved in calculating the basis functions for a particular orbit, relative origin UnitCell. More...

PrimNeighborList::Matrix3Type	m_weight_matrix
	The weight matrix used for ordering the neighbor list. More...

std::vector< LocalContinuousConfigDoFValues const * >	m_local_dof_ptrs

std::vector< GlobalContinuousConfigDoFValues const * >	m_global_dof_ptrs

Private Member Functions
virtual Base *	_clone () const =0
	Clone the Clexulator. More...

void	_set_configdof (ConfigDoF const &_input_configdof) const
	Set internal pointers to correct DoFs. More...

Private Attributes
size_type	m_nlist_size
	The neighbor list size. More...

size_type	m_corr_size
	The number of correlations. More...

size_type	m_n_point_corr
	Valid range for `neighbor_ind` argument to calc_point_corr. More...

std::map< std::string, Index >	m_local_dof_registry

std::map< std::string, Index >	m_global_dof_registry

ConfigDoF const *	m_config_ptr
	Pointer to ConfigDoF for which evaluation is occuring. More...

long int const *	m_nlist_ptr
	Pointer to neighbor list. More...

Member Typedef Documentation

◆ size_type

typedef unsigned int CASM::Clexulator_impl::Base::size_type

Definition at line 27 of file Clexulator.hh.

Constructor & Destructor Documentation

◆ Base()

Base::Base	(	size_type	_nlist_size,
		size_type	_corr_size,
		size_type	_n_point_corr
	)

Definition at line 137 of file Clexulator.cc.

◆ ~Base()

Base::~Base ( )

virtual

Definition at line 143 of file Clexulator.cc.

Member Function Documentation

◆ _calc_delta_point_corr() [1/2]

virtual void CASM::Clexulator_impl::Base::_calc_delta_point_corr	(	int	neighbor_ind,
		int	occ_i,
		int	occ_f
	)		const

protectedpure virtual

◆ _calc_delta_point_corr() [2/2]

virtual void CASM::Clexulator_impl::Base::_calc_delta_point_corr	(	int	neighbor_ind,
		int	occ_i,
		int	occ_f,
		double *	_corr_begin
	)		const

protectedpure virtual

◆ _calc_global_corr_contribution() [1/2]

virtual void CASM::Clexulator_impl::Base::_calc_global_corr_contribution ( ) const

protectedpure virtual

◆ _calc_global_corr_contribution() [2/2]

virtual void CASM::Clexulator_impl::Base::_calc_global_corr_contribution ( double * _corr_begin ) const

protectedpure virtual

◆ _calc_point_corr() [1/2]

virtual void CASM::Clexulator_impl::Base::_calc_point_corr ( int neighbor_ind ) const

protectedpure virtual

◆ _calc_point_corr() [2/2]

virtual void CASM::Clexulator_impl::Base::_calc_point_corr	(	int	neighbor_ind,
		double *	_corr_begin
	)		const

protectedpure virtual

◆ _calc_restricted_delta_point_corr() [1/2]

virtual void CASM::Clexulator_impl::Base::_calc_restricted_delta_point_corr	(	int	neighbor_ind,
		int	occ_i,
		int	occ_f,
		double *	_corr_begin,
		size_type const *	_corr_ind_begin,
		size_type const *	_corr_ind_end
	)		const

protectedpure virtual

◆ _calc_restricted_delta_point_corr() [2/2]

virtual void CASM::Clexulator_impl::Base::_calc_restricted_delta_point_corr	(	int	neighbor_ind,
		int	occ_i,
		int	occ_f,
		size_type const *	_corr_ind_begin,
		size_type const *	_corr_ind_end
	)		const

protectedpure virtual

◆ _calc_restricted_global_corr_contribution() [1/2]

virtual void CASM::Clexulator_impl::Base::_calc_restricted_global_corr_contribution	(	double *	_corr_begin,
		size_type const *	_corr_ind_begin,
		size_type const *	_corr_ind_end
	)		const

protectedpure virtual

◆ _calc_restricted_global_corr_contribution() [2/2]

virtual void CASM::Clexulator_impl::Base::_calc_restricted_global_corr_contribution	(	size_type const *	_corr_ind_begin,
		size_type const *	_corr_ind_end
	)		const

protectedpure virtual

◆ _calc_restricted_point_corr() [1/2]

virtual void CASM::Clexulator_impl::Base::_calc_restricted_point_corr	(	int	neighbor_ind,
		double *	_corr_begin,
		size_type const *	_corr_ind_begin,
		size_type const *	_corr_ind_end
	)		const

protectedpure virtual

◆ _calc_restricted_point_corr() [2/2]

virtual void CASM::Clexulator_impl::Base::_calc_restricted_point_corr	(	int	neighbor_ind,
		size_type const *	_corr_ind_begin,
		size_type const *	_corr_ind_end
	)		const

protectedpure virtual

◆ _clone()

virtual Base* CASM::Clexulator_impl::Base::_clone ( ) const

privatepure virtual

Clone the Clexulator.

◆ _configdof()

ConfigDoF const& CASM::Clexulator_impl::Base::_configdof ( ) const

inlineprotected

access reference to internally pointed ConfigDoF

Definition at line 382 of file Clexulator.hh.

◆ _l()

Index const& CASM::Clexulator_impl::Base::_l ( Index nlist_ind ) const

inlineprotected

access reference to internally pointed ConfigDoF

Definition at line 385 of file Clexulator.hh.

◆ _register_global_dof()

void CASM::Clexulator_impl::Base::_register_global_dof	(	std::string const &	_type_name,
		Index	_ind
	)

inlineprotected

Definition at line 374 of file Clexulator.hh.

◆ _register_local_dof()

void CASM::Clexulator_impl::Base::_register_local_dof	(	std::string const &	_type_name,
		Index	_ind
	)

inlineprotected

Definition at line 367 of file Clexulator.hh.

◆ _set_configdof()

void CASM::Clexulator_impl::Base::_set_configdof ( ConfigDoF const & _input_configdof ) const

inlineprivate

Set internal pointers to correct DoFs.

Definition at line 300 of file Clexulator.hh.

◆ _set_nlist()

void CASM::Clexulator_impl::Base::_set_nlist	(	const long int *	_nlist_begin,
		const long int *	_nlist_end
	)		const

inlineprotected

Set pointer to neighbor list.

Call using:

UnitCellCoord bijk(b,i,j,k);           // UnitCellCoord of site in
Configuration int l_index = my_supercell.find(bijk); // Linear index of
site in Configuration 

Definition at line 395 of file Clexulator.hh.

◆ calc_delta_point_corr()

void CASM::Clexulator_impl::Base::calc_delta_point_corr	(	ConfigDoF const &	_input_configdof,
		long int const *	_nlist_begin,
		long int const *	_nlist_end,
		int	neighbor_ind,
		int	occ_i,
		int	occ_f,
		double *	_corr_begin,
		double *	_corr_end
	)		const

inline

Calculate the change in point correlations due to changing an occupant.

neighbor_ind Basis site index about which to calculate correlations

occ_i,occ_f Initial and final occupant variable

_corr_begin Pointer to beginning of data structure where difference in correlations are written

Call using:

UnitCellCoord bijk(b,i,j,k);           // b,i,j,k of site to get delta
point correlations int l_index = my_supercell.find(bijk); // Linear index
of site in Configuration int occ_i=0, occ_f=1;  // Swap from occupant 0 to
occupant 1 myclexulator.calc_delta_point_corr(my_configdof,
my_supercell.get_nlist(l_index).begin(), b, occ_i, occ_f,
correlation_array.begin()); 

Definition at line 247 of file Clexulator.hh.

◆ calc_global_corr_contribution() [1/2]

void CASM::Clexulator_impl::Base::calc_global_corr_contribution	(	ConfigDoF const &	_input_configdof,
		long int const *	_nlist_begin,
		long int const *	_nlist_end
	)		const

inline

Calculate contribution to global correlations from one unit cell.

Call using:

UnitCellCoord bijk(0,i,j,k);           // i,j,k of unit cell to get
contribution from int l_index = my_supercell.find(bijk); // Linear index
of site in Configuration
myclexulator.calc_global_corr_contribution(my_configdof,
                                           my_supercell.get_nlist(l_index).begin(),
                                           my_supercell.get_nlist(l_index).end())

Definition at line 135 of file Clexulator.hh.

◆ calc_global_corr_contribution() [2/2]

void CASM::Clexulator_impl::Base::calc_global_corr_contribution	(	ConfigDoF const &	_input_configdof,
		long int const *	_nlist_begin,
		long int const *	_nlist_end,
		double *	_corr_begin,
		double *	_corr_end
	)		const

inline

Calculate contribution to global correlations from one unit cell.

Parameters

_corr_begin Pointer to beginning of data structure where correlations are written

Call using:

UnitCellCoord bijk(0,i,j,k);           // i,j,k of unit cell to get
contribution from int l_index = my_supercell.find(bijk); // Linear index
of site in Configuration
myclexulator.calc_global_corr_contribution(my_configdof,
                                           my_supercell.get_nlist(l_index).begin(),
                                           correlation_array.begin());

Definition at line 112 of file Clexulator.hh.

◆ calc_point_corr()

void CASM::Clexulator_impl::Base::calc_point_corr	(	ConfigDoF const &	_input_configdof,
		long int const *	_nlist_begin,
		long int const *	_nlist_end,
		int	neighbor_ind,
		double *	_corr_begin,
		double *	_corr_end
	)		const

inline

Calculate point correlations about basis site 'neighbor_ind'.

neighbor_ind Basis site index about which to calculate correlations

_corr_begin Pointer to beginning of data structure where correlations are written

Call using:

UnitCellCoord bijk(b,i,j,k);           // b,i,j,k of site to get point
correlations int l_index = my_supercell.find(bijk); // Linear index of
site in Configuration myclexulator.calc_point_corr(my_configdof,
my_supercell.get_nlist(l_index).begin(), b, correlation_array.begin());

Definition at line 187 of file Clexulator.hh.

◆ calc_restricted_delta_point_corr()

void CASM::Clexulator_impl::Base::calc_restricted_delta_point_corr	(	ConfigDoF const &	_input_configdof,
		long int const *	_nlist_begin,
		long int const *	_nlist_end,
		int	neighbor_ind,
		int	occ_i,
		int	occ_f,
		double *	_corr_begin,
		double *	_corr_end,
		size_type const *	_corr_ind_begin,
		size_type const *	_corr_ind_end
	)		const

inline

Calculate the change in select point correlations due to changing an occupant.

neighbor_ind Basis site index about which to calculate correlations

occ_i,occ_f Initial and final occupant variable

_corr_begin Pointer to beginning of data structure where difference in correlations are written

Parameters

_corr_ind_begin,_corr_ind_end Pointers to range indicating which correlations should be calculated

Call using:

UnitCellCoord bijk(b,i,j,k);           // b,i,j,k of site to get delta
point correlations int l_index = my_supercell.find(bijk); // Linear index
of site in Configuration int occ_i=0, occ_f=1;  // Swap from occupant 0 to
occupant 1 std::vector<int> _corr_ind = {0, 2, 4, 6}; // Get contribution
to correlations 0, 2, 4, and 6
myclexulator.calc_restricted_delta_point_corr(my_configdof,
                                              my_supercell.get_nlist(l_index).begin(),
                                              b,
                                              occ_i,
                                              occ_f,
                                              correlation_array.begin(),
                                              _corr_ind.begin(),
                                              _corr_ind.end());

Definition at line 282 of file Clexulator.hh.

◆ calc_restricted_global_corr_contribution()

void CASM::Clexulator_impl::Base::calc_restricted_global_corr_contribution	(	ConfigDoF const &	_input_configdof,
		long int const *	_nlist_begin,
		long int const *	_nlist_end,
		double *	_corr_begin,
		double *	_corr_end,
		size_type const *	_corr_ind_begin,
		size_type const *	_corr_ind_end
	)		const

inline

Calculate contribution to select global correlations from one unit cell.

Parameters

_corr_begin	Pointer to beginning of data structure where correlations are written
_corr_ind_begin,_corr_ind_end	Pointers to range indicating which correlations should be calculated

Call using:

UnitCellCoord bijk(0,i,j,k);           // i,j,k of unit cell to get
contribution from int l_index = my_supercell.find(bijk); // Linear index
of site in Configuration std::vector<int> _corr_ind = {0, 2, 4, 6}; // Get
contribution to correlations 0, 2, 4, and 6
myclexulator.calc_restricted_global_corr_contribution(my_configdof,
                                                      my_supercell.get_nlist(l_index).begin(),
                                                      correlation_array.begin(),
                                                      _corr_ind.begin(),
                                                      _corr_ind.end());

Definition at line 163 of file Clexulator.hh.

◆ calc_restricted_point_corr()

void CASM::Clexulator_impl::Base::calc_restricted_point_corr	(	ConfigDoF const &	_input_configdof,
		long int const *	_nlist_begin,
		long int const *	_nlist_end,
		int	neighbor_ind,
		double *	_corr_begin,
		double *	_corr_end,
		size_type const *	_corr_ind_begin,
		size_type const *	_corr_ind_end
	)		const

inline

Calculate select point correlations about basis site 'neighbor_ind'.

neighbor_ind Neighbor within specified neighborhood about which to calculate correlations _corr_begin Pointer to beginning of data structure where correlations are written

Parameters

_corr_ind_begin,_corr_ind_end Pointers to range indicating which correlations should be calculated

Call using:

UnitCellCoord bijk(b,i,j,k);           // b,i,j,k of site to get point
correlations int l_index = my_supercell.find(bijk); // Linear index of
site in Configuration std::vector<int> _corr_ind = {0, 2, 4, 6}; // Get
contribution to correlations 0, 2, 4, and 6
myclexulator.calc_restricted_point_corr(my_configdof,
                                        my_supercell.get_nlist(l_index).begin(),
                                        b,
                                        correlation_array.begin(),
                                        _corr_ind.begin(),
                                        _corr_ind.end());

Definition at line 218 of file Clexulator.hh.

◆ check_evaluation()

std::string Base::check_evaluation ( ClexParamKey const & _param_key ) const

Check evaluation mode of parameters specified by.

Parameters

_param_key,which can be one of (at least) "READ" (i.e., read from ClexParamPack), "CUSTOM", or "DEFAULT" (i.e., the Clexulator's default implementation)

Definition at line 173 of file Clexulator.cc.

◆ clone()

std::unique_ptr< Base > Base::clone ( ) const

Clone the Clexulator.

Definition at line 146 of file Clexulator.cc.

◆ corr_size()

size_type CASM::Clexulator_impl::Base::corr_size ( ) const

inline

Number of correlations.

Definition at line 37 of file Clexulator.hh.

◆ n_point_corr()

size_type CASM::Clexulator_impl::Base::n_point_corr ( ) const

inline

Valid range for neighbor_ind argument to calc_point_corr.

For periodic clex, this is the number of sublattices.
For local clex, this is the neighbor list size.

Definition at line 43 of file Clexulator.hh.

◆ neighborhood() [1/2]

const std::set<UnitCell>& CASM::Clexulator_impl::Base::neighborhood ( ) const

inline

The UnitCellCoord involved in calculating the basis functions, relative origin UnitCell.

Definition at line 84 of file Clexulator.hh.

◆ neighborhood() [2/2]

const std::set<UnitCell>& CASM::Clexulator_impl::Base::neighborhood ( size_type linear_orbit_index ) const

inline

The UnitCellCoord involved in calculating the basis functions for a particular orbit, relative origin UnitCell.

Definition at line 88 of file Clexulator.hh.

◆ nlist_size()

size_type CASM::Clexulator_impl::Base::nlist_size ( ) const

inline

Neighbor list size.

Definition at line 34 of file Clexulator.hh.

◆ param_key()

ClexParamKey const & Base::param_key ( std::string const & _param_name ) const

Obtain ClexParamKey for a particular parameter.

Definition at line 178 of file Clexulator.cc.

◆ param_pack() [1/2]

virtual ClexParamPack const& CASM::Clexulator_impl::Base::param_pack ( ) const

pure virtual

Obtain const reference to abstract ClexParamPack object.

◆ param_pack() [2/2]

virtual ClexParamPack& CASM::Clexulator_impl::Base::param_pack ( )

pure virtual

Obtain reference to abstract ClexParamPack object.

◆ set_evaluation() [1/3]

void Base::set_evaluation	(	ClexParamKey const &	_param_key,
		std::string const &	_eval_type
	)

Alter evaluation of parameters specified by.

Parameters

_param_key,using	the string
_eval_type

Definition at line 167 of file Clexulator.cc.

◆ set_evaluation() [2/3]

void Base::set_evaluation	(	ClexParamKey const &	_param_key,
		std::vector< std::function< double(ConfigDoF const &)> > const &	_basis_set
	)

Alter evaluation of parameters specified by.

Parameters

_param_key,using a custom double -> double function set

Definition at line 152 of file Clexulator.cc.

◆ set_evaluation() [3/3]

void Base::set_evaluation	(	ClexParamKey const &	_param_key,
		std::vector< std::function< double(std::vector< double > const &)>	,
		const &	_basis_set
	)

Alter evaluation of parameters specified by.

Parameters

_param_key,using a custom int -> double function set

Definition at line 158 of file Clexulator.cc.

◆ weight_matrix()

const PrimNeighborList::Matrix3Type& CASM::Clexulator_impl::Base::weight_matrix ( ) const

inline

The weight matrix used for ordering the neighbor list.

Definition at line 93 of file Clexulator.hh.

Member Data Documentation

◆ m_config_ptr

ConfigDoF const* CASM::Clexulator_impl::Base::m_config_ptr

mutableprivate

Pointer to ConfigDoF for which evaluation is occuring.

Definition at line 423 of file Clexulator.hh.

◆ m_corr_size

size_type CASM::Clexulator_impl::Base::m_corr_size

private

The number of correlations.

Definition at line 317 of file Clexulator.hh.

◆ m_global_dof_ptrs

std::vector<GlobalContinuousConfigDoFValues const *> CASM::Clexulator_impl::Base::m_global_dof_ptrs

mutableprotected

Definition at line 419 of file Clexulator.hh.

◆ m_global_dof_registry

std::map<std::string, Index> CASM::Clexulator_impl::Base::m_global_dof_registry

private

Definition at line 324 of file Clexulator.hh.

◆ m_local_dof_ptrs

std::vector<LocalContinuousConfigDoFValues const *> CASM::Clexulator_impl::Base::m_local_dof_ptrs

mutableprotected

Definition at line 416 of file Clexulator.hh.

◆ m_local_dof_registry

std::map<std::string, Index> CASM::Clexulator_impl::Base::m_local_dof_registry

private

Definition at line 322 of file Clexulator.hh.

◆ m_n_point_corr

size_type CASM::Clexulator_impl::Base::m_n_point_corr

private

Valid range for neighbor_ind argument to calc_point_corr.

Definition at line 320 of file Clexulator.hh.

◆ m_neighborhood

std::set<UnitCell> CASM::Clexulator_impl::Base::m_neighborhood

protected

The UnitCellCoord involved in calculating the basis functions, relative origin UnitCell.

Definition at line 407 of file Clexulator.hh.

◆ m_nlist_ptr

long int const* CASM::Clexulator_impl::Base::m_nlist_ptr

mutableprivate

Pointer to neighbor list.

Definition at line 426 of file Clexulator.hh.

◆ m_nlist_size

size_type CASM::Clexulator_impl::Base::m_nlist_size

private

The neighbor list size.

Definition at line 314 of file Clexulator.hh.

◆ m_orbit_neighborhood

std::vector<std::set<UnitCell> > CASM::Clexulator_impl::Base::m_orbit_neighborhood

protected

The UnitCellCoord involved in calculating the basis functions for a particular orbit, relative origin UnitCell.

Definition at line 411 of file Clexulator.hh.

◆ m_weight_matrix

PrimNeighborList::Matrix3Type CASM::Clexulator_impl::Base::m_weight_matrix

protected

The weight matrix used for ordering the neighbor list.

Definition at line 414 of file Clexulator.hh.

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

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

Detailed Description

Public Types

Public Member Functions

Protected Member Functions

Protected Attributes

Private Member Functions

Private Attributes

Member Typedef Documentation

◆ size_type

Constructor & Destructor Documentation

◆ Base()

◆ ~Base()

Member Function Documentation

◆ _calc_delta_point_corr() [1/2]

◆ _calc_delta_point_corr() [2/2]

◆ _calc_global_corr_contribution() [1/2]

◆ _calc_global_corr_contribution() [2/2]

◆ _calc_point_corr() [1/2]

◆ _calc_point_corr() [2/2]

◆ _calc_restricted_delta_point_corr() [1/2]

◆ _calc_restricted_delta_point_corr() [2/2]

◆ _calc_restricted_global_corr_contribution() [1/2]

◆ _calc_restricted_global_corr_contribution() [2/2]

◆ _calc_restricted_point_corr() [1/2]

◆ _calc_restricted_point_corr() [2/2]

◆ _clone()

◆ _configdof()

◆ _l()

◆ _register_global_dof()

◆ _register_local_dof()

◆ _set_configdof()

◆ _set_nlist()

◆ calc_delta_point_corr()

◆ calc_global_corr_contribution() [1/2]

◆ calc_global_corr_contribution() [2/2]

◆ calc_point_corr()

◆ calc_restricted_delta_point_corr()

◆ calc_restricted_global_corr_contribution()

◆ calc_restricted_point_corr()

◆ check_evaluation()

◆ clone()

◆ corr_size()

◆ n_point_corr()

◆ neighborhood() [1/2]

◆ neighborhood() [2/2]

◆ nlist_size()

◆ param_key()

◆ param_pack() [1/2]

◆ param_pack() [2/2]

◆ set_evaluation() [1/3]

◆ set_evaluation() [2/3]

◆ set_evaluation() [3/3]

◆ weight_matrix()

Member Data Documentation

◆ m_config_ptr

◆ m_corr_size

◆ m_global_dof_ptrs

◆ m_global_dof_registry

◆ m_local_dof_ptrs

◆ m_local_dof_registry

◆ m_n_point_corr

◆ m_neighborhood

◆ m_nlist_ptr

◆ m_nlist_size

◆ m_orbit_neighborhood

◆ m_weight_matrix