IrrepDecomposition.hh

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#ifndef CASM_symmetry_IrrepDecomposition
#define CASM_symmetry_IrrepDecomposition
 
#include <set>
 
#include "casm/container/multivector.hh"
#include "casm/external/Eigen/Core"
#include "casm/global/definitions.hh"
 
namespace CASM {
 
namespace SymRepTools_v2 {
 
typedef std::vector<Eigen::MatrixXd> MatrixRep;
typedef std::set<Index> GroupIndices;
typedef std::set<GroupIndices> GroupIndicesOrbit;
typedef std::vector<GroupIndicesOrbit> GroupIndicesOrbitVector;
 
struct IrrepInfo {
  IrrepInfo(Eigen::MatrixXcd _trans_mat, Eigen::VectorXcd _characters);
 
  Index irrep_dim() const { return trans_mat.rows(); }
 
  // Dimension of initial vector space (greater than or equal to irrep_dim())
  Index vector_dim() const { return trans_mat.cols(); }
 
  Eigen::MatrixXcd trans_mat;
 
  Eigen::VectorXcd characters;
 
  bool complex;
 
  bool pseudo_irrep;
 
  Index index;
 
  std::vector<std::vector<Eigen::VectorXd>> directions;
};
 
IrrepInfo make_dummy_irrep_info(Eigen::MatrixXcd const &trans_mat);
 
IrrepInfo make_dummy_irrep_info(Eigen::MatrixXd const &trans_mat);
 
Eigen::MatrixXd full_trans_mat(std::vector<IrrepInfo> const &irreps);
 
struct IrrepDecomposition {
  IrrepDecomposition(MatrixRep const &_fullspace_rep,
                     GroupIndices const &_head_group,
                     Eigen::MatrixXd const &_init_subspace,
                     GroupIndicesOrbitVector const &_cyclic_subgroups,
                     GroupIndicesOrbitVector const &_all_subgroups,
                     bool allow_complex);
 
  MatrixRep fullspace_rep;
 
  GroupIndices head_group;
 
  // Cyclic subgroups of head_group (only first group in each orbit is used)
  GroupIndicesOrbitVector cyclic_subgroups;
 
  // All subgroups of head_group (only first group in each orbit is used)
  GroupIndicesOrbitVector all_subgroups;
 
  Eigen::MatrixXd subspace;
 
  std::vector<IrrepInfo> irreps;
 
  Eigen::MatrixXd symmetry_adapted_subspace;
};
 
}  // namespace SymRepTools_v2
 
class SymGroup;
class SymGroupRep;
 
SymRepTools_v2::IrrepDecomposition make_irrep_decomposition(
    SymGroupRep const &rep, SymGroup const &head_group,
    Eigen::MatrixXd const &_init_subspace, bool allow_complex);
 
}  // namespace CASM
 
#endif