CASM::DoFType Namespace Reference

Classes
class	Traits
	Collection of all the traits specific to a DoF type. More...
struct	ParamAllocation

Typedefs
using	TraitsDictionary = ParsingDictionary< Traits >
	Parsing dictionary for obtaining the correct DoFType::Traits given a name. More...

Functions
DoF_impl::DisplacementDoFTraits	displacement ()
TraitsDictionary &	traits_dict ()
void	register_traits (Traits const &_traits)
	Insert new DoFType::Traits into the global dictionary. More...
Traits const &	traits (std::string const &dof_key)
	Lookup DoFType::Traits in the global dictionary. More...
DoF::BasicTraits const &	basic_traits (std::string const &dof_key)
	Access DoF::BasicTraits for a given DoF type. More...
DoF_impl::MagSpinDoFTraits	magspin (std::string const &flavor_name)
std::unique_ptr< DoFSpecs >	magspin_specs (std::string const &flavor_name, Index max_poly_order)
DoF_impl::OccupationDoFTraits	occupation ()
std::unique_ptr< DoFSpecs >	chebychev_basis_function_specs ()
std::unique_ptr< DoFSpecs >	occupation_basis_function_specs ()
std::unique_ptr< DoFSpecs >	composition_basis_function_specs (std::vector< DoF_impl::SublatComp > sublat_composition)
DoF_impl::StrainDoFTraits	GLstrain ()
DoF_impl::StrainDoFTraits	EAstrain ()
DoF_impl::StrainDoFTraits	Hstrain ()
std::unique_ptr< DoFSpecs >	magspin_bfuncs (std::string const &flavor_name, Index max_poly_order=-1)
std::unique_ptr< DoFSpecs >	chebychev_bfuncs ()
std::unique_ptr< DoFSpecs >	occupation_bfuncs ()
std::unique_ptr< DoFSpecs >	composition_bfuncs (std::vector< DoF_impl::SublatComp > sublat_composition)

Typedef Documentation

TraitsDictionary

using CASM::DoFType::TraitsDictionary = typedef ParsingDictionary<Traits>

Parsing dictionary for obtaining the correct DoFType::Traits given a name.

Definition at line 42 of file DoFTraits.hh.

Function Documentation

basic_traits()

DoF::BasicTraits const & CASM::DoFType::basic_traits

(

std::string const &

dof_key

)

Access DoF::BasicTraits for a given DoF type.

Definition at line 50 of file DoFTraits.cc.

chebychev_basis_function_specs()

std::unique_ptr<DoFSpecs> CASM::DoFType::chebychev_basis_function_specs

(

)

Specify use of Chebychev site basis functions (random alloy, w/ equal compositions)

Example, inserting OccupationDoFSpecs into BasisFunctionSpecs:

BasisFunctionSpecs bspecs;
bspecs.dof_specs.push_back(DoFType::chebychev_bfuncs());

chebychev_bfuncs()

std::unique_ptr<DoFSpecs> CASM::DoFType::chebychev_bfuncs

(

)

Definition at line 597 of file OccupationDoFTraits.cc.

composition_basis_function_specs()

std::unique_ptr<DoFSpecs> CASM::DoFType::composition_basis_function_specs

(

std::vector< DoF_impl::SublatComp >

sublat_composition

)

Specify site basis functions (random alloy @ specified composition) for occupation DoF

Example, inserting OccupationDoFSpecs into BasisFunctionSpecs:

BasisFunctionSpecs bspecs;
bspecs.dof_specs.push_back(
  DoFType::composition_bfuncs( {
    { {0, 1}, {{"A", 0.5}, {"B", 0.5}} },
    { {2, 3}, {{"C", 0.25}, {"D", 0.75}} }
  },
  prim));

composition_bfuncs()

std::unique_ptr<DoFSpecs> CASM::DoFType::composition_bfuncs

(

std::vector< DoF_impl::SublatComp >

sublat_composition

)

Definition at line 607 of file OccupationDoFTraits.cc.

displacement()

DoF_impl::DisplacementDoFTraits CASM::DoFType::displacement

(

)

Definition at line 61 of file DisplacementDoFTraits.cc.

EAstrain()

DoF_impl::StrainDoFTraits CASM::DoFType::EAstrain

(

)

Definition at line 100 of file StrainDoFTraits.cc.

GLstrain()

DoF_impl::StrainDoFTraits CASM::DoFType::GLstrain

(

)

Definition at line 98 of file StrainDoFTraits.cc.

Hstrain()

DoF_impl::StrainDoFTraits CASM::DoFType::Hstrain

(

)

Definition at line 102 of file StrainDoFTraits.cc.

magspin()

DoF_impl::MagSpinDoFTraits CASM::DoFType::magspin

(

std::string const &

flavor_name

)

Initialize with particular 'flavor' of magnetic spin. Options are: collinear: "C" and "Cunit" non-collinear (w/o spin-orbit): "NC" and "NCunit" non-collinear (with spin-orbit): "SO" and "SOunit"

Definition at line 71 of file MagSpinDoFTraits.cc.

magspin_bfuncs()

std::unique_ptr<DoFSpecs> CASM::DoFType::magspin_bfuncs	(	std::string const &	flavor_name,
		Index	max_poly_order = -1
	)

Definition at line 75 of file MagSpinDoFTraits.cc.

magspin_specs()

std::unique_ptr<DoFSpecs> CASM::DoFType::magspin_specs	(	std::string const &	flavor_name,
		Index	max_poly_order
	)

Specify max polynomial order for magspin site basis functions

Example, inserting MagSpinDoFSpecs into BasisFunctionSpecs:

BasisFunctionSpecs bspecs;
bspecs.dof_specs.push_back(DoFType::magspin_basis_function_specs(flavor_name,
max_poly_order)); 

occupation()

DoF_impl::OccupationDoFTraits CASM::DoFType::occupation

(

)

Definition at line 593 of file OccupationDoFTraits.cc.

occupation_basis_function_specs()

std::unique_ptr<DoFSpecs> CASM::DoFType::occupation_basis_function_specs

(

)

Specify use of "occupation" site basis functions (ordered alloy) for occupation DoF

Example, inserting OccupationDoFSpecs into BasisFunctionSpecs:

BasisFunctionSpecs bspecs;
bspecs.dof_specs.push_back(DoFType::occupation_bfuncs());

occupation_bfuncs()

std::unique_ptr<DoFSpecs> CASM::DoFType::occupation_bfuncs

(

)

Definition at line 602 of file OccupationDoFTraits.cc.

register_traits()

void CASM::DoFType::register_traits

(

Traits const &

_traits

)

Insert new DoFType::Traits into the global dictionary.

Definition at line 44 of file DoFTraits.cc.

traits()

Traits const & CASM::DoFType::traits

(

std::string const &

dof_key

)

Lookup DoFType::Traits in the global dictionary.

Definition at line 46 of file DoFTraits.cc.

traits_dict()

TraitsDictionary & CASM::DoFType::traits_dict

(

)

Access the global dictionary of DoFType::Traits

Note: This may eventually be managed by ProjectSettings

Definition at line 39 of file DoFTraits.cc.