#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 440 of file Clexulator.hh.

Public Types
typedef Clexulator_impl::Base::size_type	size_type

Public Member Functions
	Clexulator ()

	Clexulator (std::string name, fs::path dirpath, PrimNeighborList &nlist, 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...

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

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

ClexParamPack &	param_pack ()
	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 _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...

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

◆ size_type

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

Definition at line 442 of file Clexulator.hh.

Constructor & Destructor Documentation

◆ Clexulator() [1/4]

CASM::Clexulator::Clexulator ( )

inline

Definition at line 444 of file Clexulator.hh.

◆ Clexulator() [2/4]

CASM::Clexulator::Clexulator	(	std::string	name,
		fs::path	dirpath,
		PrimNeighborList &	nlist,
		std::string	compile_options,
		std::string	so_options
	)

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
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 32 of file Clexulator.cc.

◆ Clexulator() [3/4]

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

Copy constructor.

Definition at line 76 of file Clexulator.cc.

◆ Clexulator() [4/4]

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

Move constructor.

Definition at line 83 of file Clexulator.cc.

◆ ~Clexulator()

CASM::Clexulator::~Clexulator ( )

Definition at line 85 of file Clexulator.cc.

Member Function Documentation

◆ calc_delta_point_corr()

void CASM::Clexulator::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 679 of file Clexulator.hh.

◆ calc_global_corr_contribution() [1/2]

void CASM::Clexulator::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.

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(),
                                           my_supercell.get_nlist(l_index).end());

Definition at line 576 of file Clexulator.hh.

◆ calc_global_corr_contribution() [2/2]

void CASM::Clexulator::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 552 of file Clexulator.hh.

◆ calc_point_corr()

void CASM::Clexulator::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 626 of file Clexulator.hh.

◆ calc_restricted_delta_point_corr()

void CASM::Clexulator::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(),
                                              correlation_array.end(),
                                              _corr_ind.begin(),
                                              _corr_ind.end());

Definition at line 716 of file Clexulator.hh.

◆ calc_restricted_global_corr_contribution()

void CASM::Clexulator::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 603 of file Clexulator.hh.

◆ calc_restricted_point_corr()

void CASM::Clexulator::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 Basis site index 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 651 of file Clexulator.hh.

◆ check_evaluation()

std::string CASM::Clexulator::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 131 of file Clexulator.cc.

◆ corr_size()

size_type CASM::Clexulator::corr_size ( ) const

inline

Number of correlations.

Definition at line 480 of file Clexulator.hh.

◆ initialized()

bool CASM::Clexulator::initialized ( ) const

inline

Is runtime library loaded?

Definition at line 471 of file Clexulator.hh.

◆ n_point_corr()

size_type CASM::Clexulator::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 486 of file Clexulator.hh.

◆ name()

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

inline

Name.

Definition at line 474 of file Clexulator.hh.

◆ neighborhood() [1/2]

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

inline

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

Definition at line 523 of file Clexulator.hh.

◆ neighborhood() [2/2]

const std::set<UnitCell>& 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 529 of file Clexulator.hh.

◆ nlist_size()

size_type CASM::Clexulator::nlist_size ( ) const

inline

Neighbor list size.

Definition at line 477 of file Clexulator.hh.

◆ operator=()

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

Assignment operator.

Definition at line 91 of file Clexulator.cc.

◆ param_key()

ClexParamKey const & CASM::Clexulator::param_key ( std::string const & _param_name ) const

Obtain ClexParamKey for a particular parameter.

Definition at line 97 of file Clexulator.cc.

◆ param_pack() [1/2]

ClexParamPack& CASM::Clexulator::param_pack ( )

inline

Obtain reference to abstract ClexParamPack object.

Definition at line 492 of file Clexulator.hh.

◆ param_pack() [2/2]

ClexParamPack const& CASM::Clexulator::param_pack ( ) const

inline

Obtain const reference to abstract ClexParamPack object.

Definition at line 489 of file Clexulator.hh.

◆ set_evaluation() [1/3]

void CASM::Clexulator::set_evaluation	(	ClexParamKey const	_param_key,
		std::string	_eval_type
	)

Alter evaluation of parameters specified by.

Parameters

_param_key,using	the string
_eval_type,which	can be at least either "READ" (i.e., read from ClexParamPack) or "DEFAULT" (i.e., the Clexulator's default implementation)

Definition at line 123 of file Clexulator.cc.

◆ set_evaluation() [2/3]

void CASM::Clexulator::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 104 of file Clexulator.cc.

◆ set_evaluation() [3/3]

void CASM::Clexulator::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 112 of file Clexulator.cc.

◆ weight_matrix()

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

inline

The weight matrix used for ordering the neighbor list.

Definition at line 534 of file Clexulator.hh.

Friends And Related Function Documentation

◆ swap

void swap	(	Clexulator &	first,
		Clexulator &	second
	)

friend

Swap.

Definition at line 462 of file Clexulator.hh.

Member Data Documentation

◆ m_clex

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

private

Definition at line 730 of file Clexulator.hh.

◆ m_lib

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

private

Definition at line 731 of file Clexulator.hh.

◆ m_name

std::string CASM::Clexulator::m_name

private

Definition at line 729 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

Private Attributes

Friends

Member Typedef Documentation

◆ size_type

Constructor & Destructor Documentation

◆ Clexulator() [1/4]

◆ Clexulator() [2/4]

◆ Clexulator() [3/4]

◆ Clexulator() [4/4]

◆ ~Clexulator()

Member Function Documentation

◆ 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()

◆ corr_size()

◆ initialized()

◆ n_point_corr()

◆ name()

◆ neighborhood() [1/2]

◆ neighborhood() [2/2]

◆ nlist_size()

◆ operator=()

◆ param_key()

◆ param_pack() [1/2]

◆ param_pack() [2/2]

◆ set_evaluation() [1/3]

◆ set_evaluation() [2/3]

◆ set_evaluation() [3/3]

◆ weight_matrix()

Friends And Related Function Documentation

◆ swap

Member Data Documentation

◆ m_clex

◆ m_lib

◆ m_name