#include <Clexulator.hh>

Inheritance diagram for CASM::Clexulator_impl::Base:

Detailed Description

Abstract base class for cluster expansion correlation calculations.

Definition at line 16 of file Clexulator.hh.

Public Types
typedef unsigned int	size_type

Public Member Functions
	Base (size_type _nlist_size, size_type _corr_size)

virtual	~Base ()

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

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

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

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

const std::set< UnitCellCoord > &	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	set_config_occ (const int *_occ_ptr)
	Set pointer to data structure containing occupation variables. More...

void	set_nlist (const long int *_nlist_ptr)
	Set pointer to neighbor list. More...

virtual void	calc_global_corr_contribution (double *corr_begin) const =0
	Calculate contribution to global correlations from one unit cell. More...

virtual void	calc_restricted_global_corr_contribution (double corr_begin, size_type const ind_list_begin, size_type const *ind_list_end) const =0
	Calculate contribution to select global correlations from one unit cell. More...

virtual void	calc_point_corr (int b_index, double *corr_begin) const =0
	Calculate point correlations about basis site 'b_index'. More...

virtual void	calc_restricted_point_corr (int b_index, double corr_begin, size_type const ind_list_begin, size_type const *ind_list_end) const =0
	Calculate select point correlations about basis site 'b_index'. More...

virtual void	calc_delta_point_corr (int b_index, int occ_i, int occ_f, double *corr_begin) const =0
	Calculate the change in point correlations due to changing an occupant. More...

virtual void	calc_restricted_delta_point_corr (int b_index, int occ_i, int occ_f, double corr_begin, size_type const ind_list_begin, size_type const *ind_list_end) const =0
	Calculate the change in select point correlations due to changing an occupant. More...

Protected Attributes
const int *	m_occ_ptr
	Pointer to beginning of data structure containing occupation variables. More...

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

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

std::vector< std::set < UnitCellCoord > >	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...

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

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

size_type	m_corr_size
	The number of correlations. More...

Member Typedef Documentation

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

Definition at line 20 of file Clexulator.hh.

Constructor & Destructor Documentation

CASM::Clexulator_impl::Base::Base	(	size_type	_nlist_size,
		size_type	_corr_size
	)

inline

Definition at line 23 of file Clexulator.hh.

virtual CASM::Clexulator_impl::Base::~Base ( )

inlinevirtual

Definition at line 27 of file Clexulator.hh.

Member Function Documentation

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

privatepure virtual

Clone the Clexulator.

Implemented in CASM::ZrO_Clexulator, CASM::ZrO_Clexulator, CASM::ZrO_Clexulator, CASM::test_Clexulator, and CASM::FCC_ternary_Clexulator.

virtual void CASM::Clexulator_impl::Base::calc_delta_point_corr	(	int	b_index,
		int	occ_i,
		int	occ_f,
		double *	corr_begin
	)		const

pure virtual

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

b_index 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:

myclexulator.set_config_occ(my_configdof.occupation().begin());
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
myclexulator.set_nlist(my_supercell.get_nlist(l_index).begin());
int occ_i=0, occ_f=1;  // Swap from occupant 0 to occupant 1
myclexulator.calc_delta_point_corr(b, occ_i, occ_f, correlation_array.begin());

Implemented in CASM::ZrO_Clexulator, CASM::ZrO_Clexulator, CASM::ZrO_Clexulator, CASM::test_Clexulator, and CASM::FCC_ternary_Clexulator.

virtual void CASM::Clexulator_impl::Base::calc_global_corr_contribution ( double * corr_begin ) const

pure virtual

Calculate contribution to global correlations from one unit cell.

Parameters

corr_begin Pointer to beginning of data structure where correlations are written

Call using:

myclexulator.set_config_occ(my_configdof.occupation().begin());
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.set_nlist(my_supercell.get_nlist(l_index).begin());
myclexulator.calc_global_corr_contribution(correlation_array.begin());

Implemented in CASM::ZrO_Clexulator, CASM::ZrO_Clexulator, CASM::ZrO_Clexulator, CASM::test_Clexulator, and CASM::FCC_ternary_Clexulator.

virtual void CASM::Clexulator_impl::Base::calc_point_corr	(	int	b_index,
		double *	corr_begin
	)		const

pure virtual

Calculate point correlations about basis site 'b_index'.

b_index Basis site index about which to calculate correlations corr_begin Pointer to beginning of data structure where correlations are written

Call using:

myclexulator.set_config_occ(my_configdof.occupation().begin());
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.set_nlist(my_supercell.get_nlist(l_index).begin());
myclexulator.calc_point_corr(b, correlation_array.begin());

Implemented in CASM::ZrO_Clexulator, CASM::ZrO_Clexulator, CASM::ZrO_Clexulator, CASM::test_Clexulator, and CASM::FCC_ternary_Clexulator.

virtual void CASM::Clexulator_impl::Base::calc_restricted_delta_point_corr	(	int	b_index,
		int	occ_i,
		int	occ_f,
		double *	corr_begin,
		size_type const *	ind_list_begin,
		size_type const *	ind_list_end
	)		const

pure virtual

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

b_index 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

ind_list_begin,ind_list_end Pointers to range indicating which correlations should be calculated

Call using:

myclexulator.set_config_occ(my_configdof.occupation().begin());
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
myclexulator.set_nlist(my_supercell.get_nlist(l_index).begin());
int occ_i=0, occ_f=1;  // Swap from occupant 0 to occupant 1
std::vector<int> ind_list = {0, 2, 4, 6}; // Get contribution to correlations 0, 2, 4, and 6
myclexulator.calc_restricted_delta_point_corr(b, occ_i, occ_f, correlation_array.begin(), ind_list.begin(), ind_list.end());

Implemented in CASM::ZrO_Clexulator, CASM::ZrO_Clexulator, CASM::ZrO_Clexulator, CASM::test_Clexulator, and CASM::FCC_ternary_Clexulator.

virtual void CASM::Clexulator_impl::Base::calc_restricted_global_corr_contribution	(	double *	corr_begin,
		size_type const *	ind_list_begin,
		size_type const *	ind_list_end
	)		const

pure virtual

Calculate contribution to select global correlations from one unit cell.

Parameters

corr_begin	Pointer to beginning of data structure where correlations are written
ind_list_begin,ind_list_end	Pointers to range indicating which correlations should be calculated

Call using:

myclexulator.set_config_occ(my_configdof.occupation().begin());
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.set_nlist(my_supercell.get_nlist(l_index).begin());
std::vector<int> ind_list = {0, 2, 4, 6}; // Get contribution to correlations 0, 2, 4, and 6
myclexulator.calc_restricted_global_corr_contribution(correlation_array.begin(), ind_list.begin(), ind_list.end());

Implemented in CASM::ZrO_Clexulator, CASM::ZrO_Clexulator, CASM::ZrO_Clexulator, CASM::test_Clexulator, and CASM::FCC_ternary_Clexulator.

virtual void CASM::Clexulator_impl::Base::calc_restricted_point_corr	(	int	b_index,
		double *	corr_begin,
		size_type const *	ind_list_begin,
		size_type const *	ind_list_end
	)		const

pure virtual

Calculate select point correlations about basis site 'b_index'.

b_index Basis site index about which to calculate correlations corr_begin Pointer to beginning of data structure where correlations are written

Parameters

ind_list_begin,ind_list_end Pointers to range indicating which correlations should be calculated

Call using:

myclexulator.set_config_occ(my_configdof.occupation().begin());
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.set_nlist(my_supercell.get_nlist(l_index).begin());
std::vector<int> ind_list = {0, 2, 4, 6}; // Get contribution to correlations 0, 2, 4, and 6
myclexulator.calc_restricted_point_corr(b, correlation_array.begin(), ind_list.begin(), ind_list.end());

Implemented in CASM::ZrO_Clexulator, CASM::ZrO_Clexulator, CASM::ZrO_Clexulator, CASM::test_Clexulator, and CASM::FCC_ternary_Clexulator.

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

inline

Clone the Clexulator.

Definition at line 40 of file Clexulator.hh.

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

inline

Number of correlations.

Definition at line 35 of file Clexulator.hh.

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

inline

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

Definition at line 46 of file Clexulator.hh.

const std::set<UnitCellCoord>& 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 52 of file Clexulator.hh.

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

inline

Neighbor list size.

Definition at line 30 of file Clexulator.hh.

void CASM::Clexulator_impl::Base::set_config_occ ( const int * _occ_ptr )

inline

Set pointer to data structure containing occupation variables.

Parameters

_occ_ptr Pointer to beginning of data structure containing occupation variables

Call using:

myclexulator.set_config_occ(my_configdof.occupation().begin());

Definition at line 70 of file Clexulator.hh.

void CASM::Clexulator_impl::Base::set_nlist ( const long int * _nlist_ptr )

inline

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
myclexulator.set_nlist(my_supercell.get_nlist(l_index).begin());

Definition at line 83 of file Clexulator.hh.

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

inline

The weight matrix used for ordering the neighbor list.

Definition at line 57 of file Clexulator.hh.

Member Data Documentation

size_type CASM::Clexulator_impl::Base::m_corr_size

private

The number of correlations.

Definition at line 207 of file Clexulator.hh.

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

protected

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

Definition at line 220 of file Clexulator.hh.

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

protected

Pointer to neighbor list.

Definition at line 216 of file Clexulator.hh.

size_type CASM::Clexulator_impl::Base::m_nlist_size

private

The neighbor list size.

Definition at line 204 of file Clexulator.hh.

const int* CASM::Clexulator_impl::Base::m_occ_ptr

protected

Pointer to beginning of data structure containing occupation variables.

Definition at line 213 of file Clexulator.hh.

std::vector<std::set<UnitCellCoord> > 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 224 of file Clexulator.hh.

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

protected

The weight matrix used for ordering the neighbor list.

Definition at line 227 of file Clexulator.hh.

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

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

Detailed Description

Public Types

Public Member Functions

Protected Attributes

Private Member Functions

Private Attributes

Member Typedef Documentation

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation