CASM
AClustersApproachtoStatisticalMechanics
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#include "casm/crystallography/SupercellEnumerator.hh"
#include "casm/external/boost.hh"
#include "casm/external/Eigen/Dense"
#include "casm/crystallography/Structure.hh"
#include "casm/clex/PrimClex.hh"
Go to the source code of this file.
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 ¤t_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 ¤t_diag, const Eigen::VectorXi ¤t_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<> | |
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... | |