#include <DoFSpace.hh>

Detailed Description

The DoFSpace class is used to specify a particular degree of freedom space. DoFSpace have:

shared_prim (std::shared_ptr<Structure const>): The prim structure
dof_key (DoFKey): A string indicating which DoF type (e.g., "disp", "Hstrain", "occ")
transformation_matrix_to_super (std::optional<Eigen::Matrix3l>): Specifies the supercell for a local DoF space. Has value for local DoF.
sites (std::optional<std::set<Index>>): The sites included in a local DoF space. Has value for local DoF.
basis (Eigen::MatrixXd): Allows specifying a subspace of the space determined from dof_key, and for local DoF, transformation_matrix_to_super and sites. Examples:

For dof_key=="disp", and sites.value().size()==4 (any transformation_matrix_to_super): The default DoF space has dimension 12 corresponding to (x,y,z) for each of the 4 sites. Then, basis is a matrix with 12 rows and 12 or fewer columns.

For dof_key=="occ", and sites().value().size()==4 (any transformation_matrix_to_super), with the particular sites selected having allowed occupations ["A", "B"], ["A", "B", "C"], ["A, B"], and ["A", "B", "C"] : The default DoF space has dimension 10 = 2 + 3 + 2 + 3. Then, basis is a matrix with 10 rows and 10 or fewer columns.

For dof_key=="GLstrain": The default DoF space has dimension 6 for the six independent GLstrain components. Then, basis is a matrix with 6 rows and 6 or fewer columns. By default, basis is the full DoF space (identity matrix with dimensions matching the full space for the particular combination of config_region and dof_key).

Definition at line 54 of file DoFSpace.hh.

Public Member Functions
	DoFSpace (std::shared_ptr< Structure const > const &_shared_prim, DoFKey const &_dof_key, std::optional< Eigen::Matrix3l > const &_transformation_matrix_to_super=std::nullopt, std::optional< std::set< Index >> const &_sites=std::nullopt, std::optional< Eigen::MatrixXd > const &_basis=std::nullopt)

std::shared_ptr< Structure const > const &	shared_prim () const
	Shared prim structure. More...

DoFKey const &	dof_key () const

std::optional< Eigen::Matrix3l > const &	transformation_matrix_to_super () const
	Specifies the supercell for a local DoF space. Has value for local DoF. More...

std::optional< std::set< Index > > const &	sites () const
	The sites included in a local DoF space. Has value for local DoF. More...

bool	includes_all_sites () const
	True, if local DoF space with all sites in the supercell included. More...

Eigen::MatrixXd const &	basis () const

Index	dim () const
	The DoF space dimension (equal to number of rows in basis). More...

Index	subspace_dim () const
	The DoF subspace dimension (equal to number of columns in basis). More...

std::vector< std::string > const &	axis_glossary () const
	Names the DoF corresponding to each dimension (row) of the basis. More...

std::optional< std::vector< Index > > const &	axis_site_index () const

std::optional< std::vector< Index > > const &	axis_dof_component () const

Private Attributes
std::shared_ptr< Structure const >	m_shared_prim
	Shared prim structure. More...

DoFKey	m_dof_key

std::optional< Eigen::Matrix3l >	m_transformation_matrix_to_super
	Specifies the supercell for a local DoF space. Required for local DoF. More...

std::optional< std::set< Index > >	m_sites
	The sites included in a local DoF space. Required for local DoF. More...

Eigen::MatrixXd	m_basis

std::vector< std::string >	m_axis_glossary
	Names the DoF corresponding to each dimension (row) of the basis. More...

std::optional< std::vector< Index > >	m_axis_site_index

std::optional< std::vector< Index > >	m_axis_dof_component

Constructor & Destructor Documentation

◆ DoFSpace()

CASM::DoFSpace::DoFSpace	(	std::shared_ptr< Structure const > const &	_shared_prim,
		DoFKey const &	_dof_key,
		std::optional< Eigen::Matrix3l > const &	_transformation_matrix_to_super = `std::nullopt`,
		std::optional< std::set< Index >> const &	_sites = `std::nullopt`,
		std::optional< Eigen::MatrixXd > const &	_basis = `std::nullopt`
	)

DoFSpace constructor

Parameters

_shared_prim	The prim structure
_dof_key	The DoF type
_transformation_matrix_to_super	Specifies the supercell for a local DoF space. Required for local DoF. Ignored for global DoF.
_sites	The sites included in a local DoF space. For local DoF, default value if none given is all sites in the supercell. Ignored for global DoF.
_basis	The DoFSpace basis, as a column vector matrix. May be a subspace (cols <= rows). If no value, will be set to identity matrix of dimension matching result of `get_dof_space_dimension`. If has value, dimension must match result of `get_dof_space_dimension`.

Definition at line 141 of file DoFSpace.cc.

Member Function Documentation

◆ axis_dof_component()

std::optional< std::vector< Index > > const & CASM::DoFSpace::axis_dof_component ( ) const

The local DoF site DoFSet component index corresponding to each dimension (row) of the basis. Has value for local DoF.

Note:

For continuous DoF this gives the row index in ConfigDoF.local_dof(dof_key).values() corresponding to each row in the DoFSpace basis.
For "occ" DoF this gives the index into Site.occupant_dof(), which is the value of of ConfigDoF.occupation()[site_index].

The local DoF site DoFSet component index corresponding to each dimension (row) of the basis. Has value for local DoF.

Definition at line 248 of file DoFSpace.cc.

◆ axis_glossary()

std::vector< std::string > const & CASM::DoFSpace::axis_glossary ( ) const

Names the DoF corresponding to each dimension (row) of the basis.

Definition at line 236 of file DoFSpace.cc.

◆ axis_site_index()

std::optional< std::vector< Index > > const & CASM::DoFSpace::axis_site_index ( ) const

The supercell site_index corresponding to each dimension (row) of the basis. Has value for local DoF.

Note:

For continuous DoF this gives the column index in ConfigDoF.local_dof(dof_key).values() corresponding to each row in the DoFSpace basis.
For "occ" DoF this gives the site index in ConfigDoF.occupation() corresponding to each row in the DoFSpace basis.

The supercell site_index corresponding to each dimension (row) of the basis. Has value for local DoF.

Definition at line 242 of file DoFSpace.cc.

◆ basis()

Eigen::MatrixXd const & CASM::DoFSpace::basis ( ) const

The DoF space basis, as a column vector matrix. May be a subspace (cols <= rows).

Definition at line 227 of file DoFSpace.cc.

◆ dim()

Index CASM::DoFSpace::dim ( ) const

The DoF space dimension (equal to number of rows in basis).

The DoF space dimensions (equals to number of rows in basis).

Definition at line 230 of file DoFSpace.cc.

◆ dof_key()

DoFKey const & CASM::DoFSpace::dof_key ( ) const

Type of degree of freedom that is under consideration (e.g., "disp", "Hstrain", "occ")

Definition at line 205 of file DoFSpace.cc.

◆ includes_all_sites()

bool CASM::DoFSpace::includes_all_sites ( ) const

True, if local DoF space with all sites in the supercell included.

Definition at line 219 of file DoFSpace.cc.

◆ shared_prim()

std::shared_ptr< Structure const > const & CASM::DoFSpace::shared_prim ( ) const

Shared prim structure.

Definition at line 199 of file DoFSpace.cc.

◆ sites()

std::optional< std::set< Index > > const & CASM::DoFSpace::sites ( ) const

The sites included in a local DoF space. Has value for local DoF.

Definition at line 214 of file DoFSpace.cc.

◆ subspace_dim()

Index CASM::DoFSpace::subspace_dim ( ) const

The DoF subspace dimension (equal to number of columns in basis).

Definition at line 233 of file DoFSpace.cc.

◆ transformation_matrix_to_super()

std::optional< Eigen::Matrix3l > const & CASM::DoFSpace::transformation_matrix_to_super ( ) const

Specifies the supercell for a local DoF space. Has value for local DoF.

Definition at line 208 of file DoFSpace.cc.

Member Data Documentation

◆ m_axis_dof_component

std::optional<std::vector<Index> > CASM::DoFSpace::m_axis_dof_component

private

The local DoF site DoFSet component index corresponding to each dimension (row) of the basis. Has value for local DoF.

Note:

For continuous DoF this gives the row index in ConfigDoF.local_dof(dof_key).values() corresponding to each row in the DoFSpace basis.
For "occ" DoF this gives the index into Site.occupant_dof(), which is the value of of ConfigDoF.occupation()[site_index].

Definition at line 159 of file DoFSpace.hh.

◆ m_axis_glossary

std::vector<std::string> CASM::DoFSpace::m_axis_glossary

private

Names the DoF corresponding to each dimension (row) of the basis.

Definition at line 135 of file DoFSpace.hh.

◆ m_axis_site_index

std::optional<std::vector<Index> > CASM::DoFSpace::m_axis_site_index

private

The supercell site_index corresponding to each dimension (row) of the basis. Has value for local DoF.

Note:

For continuous DoF this gives the column index in ConfigDoF.local_dof(dof_key).values() corresponding to each row in the DoFSpace basis.
For "occ" DoF this gives the site index in ConfigDoF.occupation() corresponding to each row in the DoFSpace basis.

Definition at line 147 of file DoFSpace.hh.

◆ m_basis

Eigen::MatrixXd CASM::DoFSpace::m_basis

private

The DoF space basis, as a column vector matrix. May be a subspace (cols <= rows).

Definition at line 132 of file DoFSpace.hh.

◆ m_dof_key

DoFKey CASM::DoFSpace::m_dof_key

private

Type of degree of freedom that is under consideration (e.g., "disp", "Hstrain", "occ")

Definition at line 122 of file DoFSpace.hh.

◆ m_shared_prim

std::shared_ptr<Structure const> CASM::DoFSpace::m_shared_prim

private

Shared prim structure.

Definition at line 118 of file DoFSpace.hh.

◆ m_sites

std::optional<std::set<Index> > CASM::DoFSpace::m_sites

private

The sites included in a local DoF space. Required for local DoF.

Definition at line 128 of file DoFSpace.hh.

◆ m_transformation_matrix_to_super

std::optional<Eigen::Matrix3l> CASM::DoFSpace::m_transformation_matrix_to_super

private

Specifies the supercell for a local DoF space. Required for local DoF.

Definition at line 125 of file DoFSpace.hh.

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

/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/include/casm/enumerator/DoFSpace.hh
/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/src/casm/enumerator/DoFSpace.cc

Detailed Description

Public Member Functions

Private Attributes

Constructor & Destructor Documentation

◆ DoFSpace()

Member Function Documentation

◆ axis_dof_component()

◆ axis_glossary()

◆ axis_site_index()

◆ basis()

◆ dim()

◆ dof_key()

◆ includes_all_sites()

◆ shared_prim()

◆ sites()

◆ subspace_dim()

◆ transformation_matrix_to_super()

Member Data Documentation

◆ m_axis_dof_component

◆ m_axis_glossary

◆ m_axis_site_index

◆ m_basis

◆ m_dof_key

◆ m_shared_prim

◆ m_sites

◆ m_transformation_matrix_to_super