Detailed Description

Represents a supercell of the primitive parent crystal structure.

Modules
	Supercell Enumerators
	Enumerates Supercell.

Classes
class	CASM::Supercell
	Represents a supercell of the primitive parent crystal structure. More...

Functions
std::string	CASM::make_supercell_name (Structure const &prim, xtal::Superlattice const &superlattice)
	Make the supercell name from a Superlattice. More...

std::string	CASM::make_canonical_supercell_name (Structure const &prim, xtal::Superlattice const &superlattice)
	Make the canonical supercell name from a Superlattice. More...

xtal::Superlattice	CASM::make_superlattice_from_supercell_name (Structure const &prim, std::string supercell_name)
	Construct a Superlattice from the supercell name. More...

Supercell &	CASM::apply (const SymOp &op, Supercell &scel)
	Apply symmetry operation to Supercell. More...

Supercell	CASM::copy_apply (const SymOp &op, const Supercell &scel)
	Copy and apply symmetry operation to Supercell. More...

const Supercell &	CASM::make_supercell (const PrimClex &primclex, std::string name)

std::shared_ptr< Supercell >	CASM::make_shared_supercell (const PrimClex &primclex, std::string name)

Eigen::Matrix3l	CASM::transf_mat (const Lattice &prim_lat, const Lattice &super_lat)

std::string	CASM::generate_name (const Eigen::Matrix3l &transf_mat)
	Make hermite normal form name [deprecated]. More...

std::string	CASM::scelname (const Structure &prim, const Lattice &superlat)
	Make supercell name name [deprecated]. More...

std::string	CASM::canonical_scelname (const Structure &prim, const Lattice &superlat)
	Make canonical supercell name name [deprecated]. More...

Function Documentation

◆ apply()

Supercell & CASM::apply	(	const SymOp &	op,
		Supercell &	scel
	)

Apply symmetry operation to Supercell.

Definition at line 357 of file Supercell.cc.

◆ canonical_scelname()

std::string CASM::canonical_scelname	(	const Structure &	prim,
		const Lattice &	superlat
	)

Make canonical supercell name name [deprecated].

Definition at line 510 of file Supercell.cc.

◆ copy_apply()

Supercell CASM::copy_apply	(	const SymOp &	op,
		const Supercell &	scel
	)

Copy and apply symmetry operation to Supercell.

Use while transitioning Supercell to no longer need a PrimClex const *

Definition at line 362 of file Supercell.cc.

◆ generate_name()

std::string CASM::generate_name ( const Eigen::Matrix3l & transf_mat )

Make hermite normal form name [deprecated].

Definition at line 482 of file Supercell.cc.

◆ make_canonical_supercell_name()

std::string CASM::make_canonical_supercell_name	(	Structure const &	prim,
		xtal::Superlattice const &	superlattice
	)

Make the canonical supercell name from a Superlattice.

Definition at line 343 of file Supercell.cc.

◆ make_shared_supercell()

std::shared_ptr< Supercell > CASM::make_shared_supercell	(	const PrimClex &	primclex,
		std::string	name
	)

Construct non-canonical supercell from name. Uses equivalent niggli lattice. [deprecated]

Definition at line 433 of file Supercell.cc.

◆ make_supercell()

const Supercell & CASM::make_supercell	(	const PrimClex &	primclex,
		std::string	name
	)

Get canonical supercell from name. If not yet in database, construct and insert. [deprecated]

Note: does not commit the change in the database

Definition at line 378 of file Supercell.cc.

◆ make_supercell_name()

std::string CASM::make_supercell_name	(	Structure const &	prim,
		xtal::Superlattice const &	superlattice
	)

Make the supercell name from a Superlattice.

Make the supercell name from a Superlattice

For supercells that are equivalent to the canonical supercell:

The supercell name is SCELV_A_B_C_D_E_F, where 'V' is supercell volume (number of unit cells), and 'A-F' are the six non-zero elements of the hermite normal form of the supercell transformation matrix (T00, T11, T22, T12, T02, T01)

For supercells that are not equivalent to the canonical supercell:

The supercell name is $CANON_SCELNAME.$FG_INDEX where CANON_SCELNAME is the supercell name for the canonical equivalent supercell and FG_INDEX is the index of the prim factor group operation which is applied to the canonical supercell to construct the non-canonical supercell.

Definition at line 336 of file Supercell.cc.

◆ make_superlattice_from_supercell_name()

xtal::Superlattice CASM::make_superlattice_from_supercell_name	(	Structure const &	prim,
		std::string	supercell_name
	)

Construct a Superlattice from the supercell name.

Definition at line 350 of file Supercell.cc.

◆ scelname()

std::string CASM::scelname	(	const Structure &	prim,
		const Lattice &	superlat
	)

Make supercell name name [deprecated].

Definition at line 497 of file Supercell.cc.

◆ transf_mat()

Eigen::Matrix3l CASM::transf_mat	(	const Lattice &	prim_lat,
		const Lattice &	super_lat
	)