SupercellEnumerator.hh File Reference

#include "casm/external/Eigen/Dense"
#include "casm/misc/cloneable_ptr.hh"
#include "casm/symmetry/SymGroup.hh"
#include "casm/crystallography/Lattice.hh"
#include "casm/crystallography/BasicStructure.hh"
#include "casm/crystallography/Site.hh"
#include "casm/casm_io/Log.hh"
#include "casm/container/Counter.hh"

Go to the source code of this file.

Classes
class	CASM::ScelEnumProps
	Data structure for holding supercell enumeration properties. More...
class	CASM::HermiteCounter
class	CASM::SupercellEnumerator< UnitType >
	A fake container of supercell matrices. More...
class	CASM::SupercellIterator< UnitType >
	Iterators used with SupercellEnumerator. More...
class	CASM::SupercellEnumerator< UnitType >
	A fake container of supercell matrices. More...

Namespaces
	CASM
	Main CASM namespace.
	CASM::HermiteCounter_impl

Functions
Eigen::Matrix3i	CASM::make_unit_cell (PrimClex &primclex, const jsonParser &json)
	Read unit cell transformation matrix from JSON input. More...
ScelEnumProps	CASM::make_scel_enum_props (PrimClex &primclex, const jsonParser &input)
	Make a ScelEnumProps object from JSON input. More...
HermiteCounter::Index	CASM::HermiteCounter_impl::_spill_factor (Eigen::VectorXi &diag, HermiteCounter::Index position, HermiteCounter::value_type attempt)
	Find the next factor of the specified position and share with next element. Use attempt as starting point. More...
HermiteCounter::Index	CASM::HermiteCounter_impl::next_spill_position (Eigen::VectorXi &diag, HermiteCounter::Index position)
	Spill the next factor of the specified element with its neighbor, and return new position. More...
HermiteCounter::Index	CASM::HermiteCounter_impl::upper_size (HermiteCounter::Index init_dim)
	Determine the number of elements in the upper triangular matrix (excluding diagonal) More...
EigenVectorXiCounter	CASM::HermiteCounter_impl::_upper_tri_counter (const Eigen::VectorXi &current_diag)
	Create a counter for the elements above the diagonal based on the current diagonal value. More...
Eigen::MatrixXi	CASM::HermiteCounter_impl::_zip_matrix (const Eigen::VectorXi &current_diag, const Eigen::VectorXi &current_upper_tri)
	Assemble a matrix diagonal and unrolled upper triangle values into a matrix. More...
Eigen::MatrixXi	CASM::HermiteCounter_impl::_expand_dims_old (const Eigen::MatrixXi &hermit_mat, const Eigen::VectorXi &active_dims)
	Expand a n x n Hermite normal matrix into a m x m one (e.g. for 2D supercells) More...
Eigen::MatrixXi	CASM::HermiteCounter_impl::_expand_dims (const Eigen::MatrixXi &H, const Eigen::MatrixXi &G)
	Expand a n x n Hermite normal matrix (H) into a m x m one through a m x m generating matrix (G) (e.g. for arbitrary 2D supercells) More...
Eigen::VectorXi	CASM::HermiteCounter_impl::_canonical_unroll (const Eigen::MatrixXi &hermit_mat)
	Unroll a Hermit normal form square matrix into a vector such that it's canonical form is easy to compare. More...
bool	CASM::HermiteCounter_impl::_canonical_compare (const Eigen::MatrixXi &H0, const Eigen::MatrixXi &H1)
	Compare two integer matrices and see which one is lexicographically greatest. Returns true if H0<H1. More...
template<typename UnitType >
Eigen::Matrix3i	CASM::enforce_min_volume (const UnitType &unit, const Eigen::Matrix3i &T, const SymGroup &point_grp, Index volume, bool fix_shape=false)
	Return a transformation matrix that ensures a supercell of at least some volume. More...
template<>
Eigen::Matrix3i	CASM::enforce_min_volume< Lattice > (const Lattice &unit, const Eigen::Matrix3i &T, const SymGroup &point_grp, Index volume, bool fix_shape)
Eigen::Matrix3i	CASM::canonical_hnf (const Eigen::Matrix3i &T, const SymGroup &effective_pg, const Lattice &ref_lattice)
	Return canonical hermite normal form of the supercell matrix, and op used to find it. More...