CASM
AClustersApproachtoStatisticalMechanics
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CASM::Structure Member List

This is the complete list of members for CASM::Structure, including all inherited members.

add_vacuum(Structure &new_surface_struc, double vacuum_thickness) const CASM::Structure
BasicStructure< Site >::add_vacuum(BasicStructure &new_surface_struc, double vacuum_thickness) constCASM::BasicStructure< Site >
add_vacuum_shift(Structure &new_surface_struc, double vacuum_thickness, Eigen::Vector3d shift, COORD_TYPE mode) const CASM::Structure
add_vacuum_shift(Structure &new_surface_struc, double vacuum_thickness, Coordinate shift) const CASM::Structure
BasicStructure< Site >::add_vacuum_shift(BasicStructure &new_surface_struc, double vacuum_thickness, Eigen::Vector3d shift, COORD_TYPE mode) constCASM::BasicStructure< Site >
BasicStructure< Site >::add_vacuum_shift(BasicStructure &new_surface_struc, double vacuum_thickness, Coordinate shift) constCASM::BasicStructure< Site >
assign_species(Array< std::string > &names, Array< double > &masses, Array< double > &magmoms, Array< double > &Us, Array< double > &Js)CASM::Structure
BasicStructure(const Lattice &init_lat)CASM::BasicStructure< Site >inline
BasicStructure()CASM::BasicStructure< Site >inline
BasicStructure(const fs::path &filepath)CASM::BasicStructure< Site >
BasicStructure(const BasicStructure &RHS)CASM::BasicStructure< Site >
basisCASM::BasicStructure< Site >
basis_perm_rep_IDCASM::Structuremutableprotected
basis_permutation_symrep() const CASM::Structure
basis_permutation_symrep_ID() const CASM::Structure
bedazzle(Array< SiteCluster > stamps, bool lat_override=0, bool im_override=0) const CASM::Structure
clump_atoms(double maxdist, double tol)CASM::Structure
copy_attributes_from(const Structure &RHS)CASM::Structure
BasicStructure< Site >::copy_attributes_from(const BasicStructure &RHS)CASM::BasicStructure< Site >
create_superstruc(const Lattice &scel_lat, double map_tol=TOL) const CASM::Structure
factor_group() const CASM::Structure
fg_converge(double large_tol)CASM::Structure
fg_converge(double small_tol, double large_tol, double increment)CASM::Structure
BasicStructure< Site >::fg_converge(SymGroup &factor_group, double small_tol, double large_tol, double increment)CASM::BasicStructure< Site >
fill_supercell(const Structure &prim, double map_tol=TOL)CASM::Structure
BasicStructure< Site >::fill_supercell(const BasicStructure &prim, double map_tol=TOL)CASM::BasicStructure< Site >
find(const CoordType2 &test_site, double tol=TOL) constCASM::BasicStructure< Site >
find(const CoordType2 &test_site, const Coordinate &shift, double tol) constCASM::BasicStructure< Site >
from_json(const jsonParser &json)CASM::Structure
generate_asym_bouquet(const SiteOrbitree &in_tree, SiteOrbitree &out_tree, Index num_sites, double tol)CASM::Structure
generate_basis_bouquet(const SiteOrbitree &in_tree, SiteOrbitree &out_tree, Index num_sites, double tol)CASM::Structure
generate_basis_permutation_representation(bool verbose=false) const CASM::Structure
BasicStructure< Site >::generate_basis_permutation_representation(const MasterSymGroup &factor_group, bool verbose) constCASM::BasicStructure< Site >
generate_factor_group(double map_tol=TOL) const CASM::Structure
BasicStructure< Site >::generate_factor_group(SymGroup &factor_group, double map_tol) constCASM::BasicStructure< Site >
generate_factor_group_slow(double map_tol=TOL) const CASM::Structure
BasicStructure< Site >::generate_factor_group_slow(SymGroup &factor_group, double map_tol) constCASM::BasicStructure< Site >
generate_flowertrees(const SiteOrbitree &in_tree, Array< SiteOrbitree > &out_trees, double tol=TOL)CASM::Structure
BasicStructure< Site >::generate_flowertrees(const SiteOrbitree &in_tree, Array< SiteOrbitree > &out_trees)CASM::BasicStructure< Site >
generate_flowertrees_safe(const SiteOrbitree &in_tree, Array< SiteOrbitree > &out_trees, double tol=TOL)CASM::Structure
BasicStructure< Site >::generate_flowertrees_safe(const SiteOrbitree &in_tree, Array< SiteOrbitree > &out_trees)CASM::BasicStructure< Site >
get_lattice() constCASM::BasicStructure< Site >inline
get_NN_table(const double &maxr, SiteOrbitree &bouquet, double tol)CASM::Structure
get_NN_table(const double &maxr, double tol)CASM::Structure
get_num_each_molecule() const CASM::Structure
get_num_each_specie() const CASM::Structure
get_reflection() const CASM::Structure
get_site(const UnitCellCoord &ucc) constCASM::BasicStructure< Site >
get_struc_molecule() const CASM::Structure
get_struc_molecule_name() const CASM::Structure
get_struc_specie() const CASM::Structure
get_unit_cell_coord(const CoordType2 &test_site, double tol=TOL) constCASM::BasicStructure< Site >
intpol(Structure end_struc, int Nofimag, PERIODICITY_TYPE mode, Array< Structure > &images)CASM::Structure
is_primitive(double prim_tol=TOL) constCASM::BasicStructure< Site >
is_primitive(BasicStructure &new_prim, double prim_tol=TOL) constCASM::BasicStructure< Site >
lattice() constCASM::BasicStructure< Site >inline
m_factor_groupCASM::Structuremutableprotected
m_latticeCASM::BasicStructure< Site >protected
main_print(std::ostream &stream, COORD_TYPE mode, bool version5, int option) const CASM::Structureprivate
map_superstruc_to_prim(Structure &prim)CASM::Structure
BasicStructure< Site >::map_superstruc_to_prim(BasicStructure &prim, const SymGroup &point_group)CASM::BasicStructure< Site >
max_possible_vacancies() constCASM::BasicStructure< Site >
merge_sites(double maxdist)CASM::BasicStructure< Site >
operator+=(const Coordinate &shift)CASM::Structure
operator-=(const Coordinate &shift)CASM::Structure
operator=(const Structure &RHS)CASM::Structure
BasicStructure< Site >::operator=(const BasicStructure &RHS)CASM::BasicStructure< Site >virtual
point_group() const CASM::Structure
print_cif(std::ostream &stream) constCASM::BasicStructure< Site >
print_site_symmetry(std::ostream &stream, COORD_TYPE mode, int shorttag, double tol)CASM::Structure
print_xyz(std::ostream &stream) constCASM::BasicStructure< Site >
read(std::istream &stream)CASM::BasicStructure< Site >virtual
read_species()CASM::Structure
reset()CASM::Structurevirtual
SD_flagCASM::Structureprotected
set_basis(Array< Site > basis_in)CASM::BasicStructure< Site >
set_lattice(const Lattice &lattice, COORD_TYPE mode)CASM::Structure
set_occs(Array< int > occ_index)CASM::Structure
set_site_internals()CASM::BasicStructure< Site >
sort_basis()CASM::Structure
stack_on(const Structure &understruc, bool override=0) const CASM::Structure
stamp_with(SiteCluster stamp, bool lat_override=0, bool im_override=0) const CASM::Structure
Structure()CASM::Structureinline
Structure(const Lattice &init_lat)CASM::Structureinlineexplicit
Structure(const BasicStructure< Site > &base)CASM::Structureinlineexplicit
Structure(const fs::path &filepath)CASM::Structureexplicit
Structure(const Structure &RHS)CASM::Structure
symmetrize(const SymGroup &relaxed_factors)CASM::Structure
symmetrize(const double &tolerace)CASM::Structure
titleCASM::BasicStructure< Site >
to_json(jsonParser &json) const CASM::Structure
update()CASM::BasicStructure< Site >
within()CASM::BasicStructure< Site >
~BasicStructure()CASM::BasicStructure< Site >inlinevirtual