SupercellSymInfo.hh

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#ifndef CASM_SupercellSymInfo
#define CASM_SupercellSymInfo
 
#include <vector>
 
#include "casm/container/Permutation.hh"
#include "casm/crystallography/DoFDecl.hh"
#include "casm/crystallography/LinearIndexConverter.hh"
#include "casm/crystallography/Superlattice.hh"
#include "casm/global/eigen.hh"
#include "casm/symmetry/SymGroup.hh"
#include "casm/symmetry/SymGroupRep.hh"
#include "casm/symmetry/SymGroupRepID.hh"
 
namespace CASM {
namespace SymRepTools {
struct IrrepInfo;
}
 
namespace xtal {
class UnitCell;
}
using xtal::UnitCell;
 
class PermuteIterator;
 
class SupercellSymInfo {
 public:
  using permute_const_iterator = PermuteIterator;
  using SublatSymReps = std::vector<SymGroupRep::RemoteHandle>;
 
  SupercellSymInfo(Lattice const &_prim_lat, Lattice const &_super_lat,
                   Index number_of_sublats, SymGroup const &_prim_factor_group,
                   SymGroupRepID basis_permutation_symrep_ID,
                   std::map<DoFKey, SymGroupRepID> const &global_dof_symrep_IDs,
                   std::vector<SymGroupRepID> const &occ_symrep_IDs,
                   std::map<DoFKey, std::vector<SymGroupRepID> > const
                       &local_dof_symrep_IDs);
 
  SymGroupRep::RemoteHandle const &basis_permutation_symrep() const;
 
  SymGroupRep::RemoteHandle const &site_permutation_symrep() const;
 
  std::map<DoFKey, SymGroupRep::RemoteHandle> const &global_dof_symreps()
      const {
    return m_global_dof_symreps;
  }
 
  SymGroupRep::RemoteHandle const &global_dof_symrep(DoFKey const &_key) const {
    return m_global_dof_symreps.at(_key);
  }
 
  SublatSymReps const &occ_symreps() const { return m_occ_symreps; }
 
  std::map<DoFKey, SublatSymReps> const &local_dof_symreps() const {
    return m_local_dof_symreps;
  }
 
  SublatSymReps const &local_dof_symreps(DoFKey const &_key) const {
    return m_local_dof_symreps.at(_key);
  }
 
  const xtal::UnitCellIndexConverter &unitcell_index_converter() const {
    return m_unitcell_to_index_converter;
  }
 
  const xtal::UnitCellCoordIndexConverter &unitcellcoord_index_converter()
      const {
    return m_unitcellcoord_to_index_converter;
  }
 
  const std::vector<Permutation> &translation_permutations() const {
    return m_translation_permutations;
  }
 
  SymGroup const &factor_group() const { return m_factor_group; }
 
  bool has_aniso_occs() const { return m_has_aniso_occs; }
 
  bool has_occupation_dofs() const { return m_has_occupation_dofs; }
 
  const xtal::Lattice &supercell_lattice() const {
    return m_supercell_superlattice.superlattice();
  }
 
  const xtal::Lattice &prim_lattice() const {
    return m_supercell_superlattice.prim_lattice();
  }
 
  const xtal::Superlattice &superlattice() const {
    return m_supercell_superlattice;
  }
 
  Eigen::Matrix3l transformation_matrix_to_super() const {
    return this->superlattice().transformation_matrix_to_super();
  }
 
  permute_const_iterator translate_begin() const;
 
  permute_const_iterator translate_end() const;
 
  const Permutation &factor_group_permute(
      Index supercell_factor_group_index) const;
 
  // begin and end iterators for iterating over translation and factor group
  // permutations
  permute_const_iterator permute_begin() const;
  permute_const_iterator permute_end() const;
  permute_const_iterator permute_it(Index supercell_factor_group_index,
                                    Index translation_index) const;
  permute_const_iterator permute_it(Index supercell_factor_group_index,
                                    UnitCell translation) const;
 
 private:
  xtal::Superlattice m_supercell_superlattice;
 
  // TODO: I don't think this belongs in SupercellSymInfo, but neither did
  // PrimGrid. I'm keeping the functionality where I found it for now, but we
  // should consider moving it elsewhere
  xtal::UnitCellIndexConverter m_unitcell_to_index_converter;
 
  // TODO: See TODO comment for m_unitcell_to_index_converter
  xtal::UnitCellCoordIndexConverter m_unitcellcoord_to_index_converter;
 
  std::vector<Permutation> m_translation_permutations;
 
  // m_factor_group is factor group of the super cell, found by identifying the
  // subgroup of
  // (*this).prim().factor_group() that leaves the supercell lattice vectors
  // unchanged if (*this).prim() is actually primitive, then
  // m_factor_group.size() <= 48 NOTE: This is different from the SymGroup found
  // by doing (*this).superstruc().factor_group()
  //       if Tprim is the translation group formed by the primitive cell
  //       lattice vectors, then m_factor_group is the group formed by the
  //       cosets of Tprim in the supercell space group if Tsuper is the
  //       translation group formed by the supercell lattice vectors, then,
  //       m_occupation(init_config.occupation()),
  //       m_displacement(init_config.displacement()),
  //       m_strain(init_config.supercell().strain
  //       (*this).superstruc().factor_group() is the group formed by the cosets
  //       of Tsuper in the supercell space group
  mutable SymGroup m_factor_group;
 
  SymGroupRep::RemoteHandle m_basis_perm_symrep;
 
  SublatSymReps m_occ_symreps;
 
  std::map<DoFKey, SublatSymReps> m_local_dof_symreps;
 
  std::map<DoFKey, SymGroupRep::RemoteHandle> m_global_dof_symreps;
 
  // true if there species with non-identity symreps
  bool m_has_aniso_occs;
 
  // true if any site has occupation DoFs
  bool m_has_occupation_dofs;
 
  // m_perm_symrep_ID is the ID of the SymGroupRep of prim().factor_group() that
  // describes how operations of m_factor_group permute sites of the Supercell.
  // NOTE: The permutation representation is for (*this).prim().factor_group(),
  // which may contain
  //       more operations than m_factor_group, so the Permutation SymGroupRep
  //       may have 'gaps' at the operations that aren't in m_factor_group. You
  //       should access elements of the SymGroupRep using the the
  //       Supercel::factor_group_permute(int) method, so that you don't
  //       encounter the gaps OR, see note for Supercell::permutation_symrep()
  //       below.
  mutable SymGroupRep::RemoteHandle m_site_perm_symrep;
};
 
std::string hermite_normal_form_name(const Eigen::Matrix3l &matrix);
 
Eigen::Matrix3l make_hermite_normal_form(std::string hermite_normal_form_name);
 
std::string make_supercell_name(SymGroup const &point_group,
                                Lattice const &prim_lattice,
                                Lattice const &supercell_lattice);
 
std::string make_canonical_supercell_name(SymGroup const &point_group,
                                          Lattice const &prim_lattice,
                                          Lattice const &supercell_lattice);
 
xtal::Superlattice make_superlattice_from_supercell_name(
    SymGroup const &factor_group, Lattice const &prim_lattice,
    std::string supercell_name);
 
std::pair<MasterSymGroup, SymGroupRepID> make_collective_dof_symrep(
    std::set<Index> const &site_indices, SupercellSymInfo const &_syminfo,
    DoFKey const &_key, std::vector<PermuteIterator> const &_group);
 
}  // namespace CASM
 
#endif