CASM
AClustersApproachtoStatisticalMechanics
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#include "casm/clex/PrimClex.hh"
#include "casm/clex/ConfigMapping.hh"
#include "casm/strain/StrainConverter.hh"
#include "casm/crystallography/Lattice.hh"
#include "casm/crystallography/Niggli.hh"
#include "casm/crystallography/LatticeMap.hh"
#include "casm/crystallography/SupercellEnumerator.hh"
Go to the source code of this file.
Namespaces | |
CASM | |
Main CASM namespace. | |
CASM::ConfigMapping | |
CASM::ConfigMap_impl | |
Functions | |
double | CASM::ConfigMapping::strain_cost (const Lattice &relaxed_lat, const ConfigDoF &_dof, Index Nsites) |
Calculate the strain cost function of a ConfigDoF using LatticeMap::calc_strain_cost() More... | |
double | CASM::ConfigMapping::basis_cost (const ConfigDoF &_dof, Index Nsites) |
Calculate the basis cost function of a ConfigDoF as the mean-square displacement of its atoms. More... | |
Lattice | CASM::ConfigMapping::find_nearest_super_lattice (const Lattice &prim_lat, const Lattice &relaxed_lat, const SymGroup &sym_group, Eigen::Matrix3d &deformation, Eigen::Matrix3d &trans_mat, const std::vector< Lattice > &from_range, double _tol) |
Lattice | CASM::ConfigMapping::find_nearest_super_lattice (const Lattice &prim_lat, const Lattice &relaxed_lat, const SymGroup &sym_group, Eigen::Matrix3d &deformation, Eigen::Matrix3d &trans_mat, Index min_vol, Index max_vol, double _tol) |
bool | CASM::ConfigMap_impl::calc_cost_matrix (const Supercell &scel, const BasicStructure< Site > &rstruc, const Coordinate &trans, const Eigen::Matrix3d &metric, Eigen::MatrixXd &cost_matrix) |
bool | CASM::ConfigMap_impl::calc_cost_matrix (const Configuration &config, const BasicStructure< Site > &rstruc, const Coordinate &trans, const Eigen::Matrix3d &metric, Eigen::MatrixXd &cost_matrix) |
bool | CASM::ConfigMap_impl::struc_to_configdof (const Supercell &scel, BasicStructure< Site > rstruc, ConfigDoF &config_dof, std::vector< Index > &best_assignment, const bool translate_flag, const double _tol) |
bool | CASM::ConfigMap_impl::struc_to_configdof (const Configuration &config, BasicStructure< Site > rstruc, ConfigDoF &config_dof, std::vector< Index > &best_assignment, const bool translate_flag, const double _tol) |
bool | CASM::ConfigMap_impl::preconditioned_struc_to_configdof (const Supercell &scel, const BasicStructure< Site > &rstruc, const Eigen::Matrix3d &deformation, ConfigDoF &config_dof, std::vector< Index > &best_assignment, const bool translate_flag, const double _tol) |
Same as struc_to_configdof, except 'rstruc' is de-rotated and de-strained. Any deformation is instead specified by 'deformation'. More... | |
bool | CASM::ConfigMap_impl::preconditioned_struc_to_configdof (const Configuration &config, const BasicStructure< Site > &rstruc, const Eigen::Matrix3d &deformation, ConfigDoF &config_dof, std::vector< Index > &best_assignment, const bool translate_flag, const double _tol) |
Same as struc_to_configdof, except 'rstruc' is de-rotated and de-strained. Any deformation is instead specified by 'deformation'. More... | |