#include <Clexulator.hh>

Detailed Description

Evaluates correlations.

CASM generates code for very efficient calculation of basis functions via the print_clexulator function. This source code may be compiled, linked, and used at runtime via Clexulator.

Definition at line 240 of file Clexulator.hh.

Public Types
typedef Clexulator_impl::Base::size_type	size_type

Public Member Functions
	Clexulator ()

	Clexulator (std::string name, boost::filesystem::path dirpath, PrimNeighborList &nlist, const Logging &logging, std::string compile_options, std::string so_options)
	Construct a Clexulator. More...

	Clexulator (const Clexulator &B)
	Copy constructor. More...

	Clexulator (Clexulator &&B)
	Move constructor. More...

	~Clexulator ()

Clexulator &	operator= (Clexulator B)
	Assignment operator. More...

bool	initialized () const
	Is runtime library loaded? More...

std::string	name () const
	Name. More...

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

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

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

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

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

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

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

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

Private Attributes
std::string	m_name

std::unique_ptr < Clexulator_impl::Base >	m_clex

std::shared_ptr< RuntimeLibrary >	m_lib

Friends
void	swap (Clexulator &first, Clexulator &second)
	Swap. More...

Member Typedef Documentation

typedef Clexulator_impl::Base::size_type CASM::Clexulator::size_type

Definition at line 244 of file Clexulator.hh.

Constructor & Destructor Documentation

CASM::Clexulator::Clexulator ( )

inline

Definition at line 247 of file Clexulator.hh.

CASM::Clexulator::Clexulator	(	std::string	name,
		boost::filesystem::path	dirpath,
		PrimNeighborList &	nlist,
		const Logging &	logging,
		std::string	compile_options,
		std::string	so_options
	)

inline

Construct a Clexulator.

Parameters

name	Class name for the Clexulator, typically 'X_Clexulator', with X referring to the system of interest (i.e. 'NiAl_Clexulator')
dirpath	Directory containing the source code and compiled object file.
nlist,A	PrimNeighborList to be updated to include the neighborhood of this Clexulator
logging	Print messages to inform users that compilation is occuring
compile_options	Compilation options
so_options	Shared library compilation options

If 'name' is 'X_Clexulator', and 'dirpath' is '/path/to':

Looks for '/path/to/X_Clexulator.so' and tries to load it.
If not found, looks for 'path/to/X_Clexulator.cc' and tries to compile and load it.
If unsuccesful, will throw std::runtime_error.

The Clexulator has shared ownership of the loaded library, so it is preferrable to duplicate the Clexulator using it's copy constructor rather than construct another using this constructor which will re-load the library.

Definition at line 269 of file Clexulator.hh.

CASM::Clexulator::Clexulator ( const Clexulator & B )

inline

Copy constructor.

Definition at line 317 of file Clexulator.hh.

CASM::Clexulator::Clexulator ( Clexulator && B )

inline

Move constructor.

Definition at line 327 of file Clexulator.hh.

CASM::Clexulator::~Clexulator ( )

inline

Definition at line 331 of file Clexulator.hh.

Member Function Documentation

void CASM::Clexulator::calc_delta_point_corr	(	int	b_index,
		int	occ_i,
		int	occ_f,
		double *	corr_begin
	)		const

inline

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());

Definition at line 507 of file Clexulator.hh.

void CASM::Clexulator::calc_global_corr_contribution ( double * corr_begin ) 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:

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());

Definition at line 430 of file Clexulator.hh.

void CASM::Clexulator::calc_point_corr	(	int	b_index,
		double *	corr_begin
	)		const

inline

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());

Definition at line 467 of file Clexulator.hh.

void CASM::Clexulator::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

inline

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());

Definition at line 529 of file Clexulator.hh.

void CASM::Clexulator::calc_restricted_global_corr_contribution	(	double *	corr_begin,
		size_type const *	ind_list_begin,
		size_type const *	ind_list_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
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());

Definition at line 449 of file Clexulator.hh.

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

inline

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());

Definition at line 487 of file Clexulator.hh.

size_type CASM::Clexulator::corr_size ( ) const

inline

Number of correlations.

Definition at line 370 of file Clexulator.hh.

bool CASM::Clexulator::initialized ( ) const

inline

Is runtime library loaded?

Definition at line 355 of file Clexulator.hh.

std::string CASM::Clexulator::name ( ) const

inline

Name.

Definition at line 360 of file Clexulator.hh.

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

inline

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

Definition at line 376 of file Clexulator.hh.

const std::set<UnitCellCoord>& CASM::Clexulator::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 382 of file Clexulator.hh.

size_type CASM::Clexulator::nlist_size ( ) const

inline

Neighbor list size.

Definition at line 365 of file Clexulator.hh.

Clexulator& CASM::Clexulator::operator= ( Clexulator B )

inline

Assignment operator.

Definition at line 337 of file Clexulator.hh.

void CASM::Clexulator::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 400 of file Clexulator.hh.

void CASM::Clexulator::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 413 of file Clexulator.hh.

const PrimNeighborList::Matrix3Type& CASM::Clexulator::weight_matrix ( ) const

inline

The weight matrix used for ordering the neighbor list.

Definition at line 387 of file Clexulator.hh.

Friends And Related Function Documentation

void swap	(	Clexulator &	first,
		Clexulator &	second
	)

friend

Swap.

Definition at line 345 of file Clexulator.hh.

Member Data Documentation

std::unique_ptr<Clexulator_impl::Base> CASM::Clexulator::m_clex

private

Definition at line 542 of file Clexulator.hh.

std::shared_ptr<RuntimeLibrary> CASM::Clexulator::m_lib

private

Definition at line 543 of file Clexulator.hh.

std::string CASM::Clexulator::m_name

private

Definition at line 541 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

Private Attributes

Friends

Member Typedef Documentation

Constructor & Destructor Documentation

Member Function Documentation

Friends And Related Function Documentation

Member Data Documentation