MagSpinDoFTraits.hh

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#ifndef CASM_MagSpinDoFTraits
#define CASM_MagSpinDoFTraits
#include "casm/basis_set/BasisFunctionSpecs.hh"
#include "casm/basis_set/BasisSet.hh"
#include "casm/basis_set/DoFTraits.hh"
#include "casm/crystallography/Site.hh"
 
namespace CASM {
namespace DoF_impl {
 
struct MagSpinDoFSpecs : public DoFSpecs {
  MagSpinDoFSpecs(std::string _flavor_name, Index _max_poly_order = -1)
      : max_poly_order(_max_poly_order), m_flavor_name(_flavor_name) {}
 
  Index max_poly_order;
 
  CLONEABLE(MagSpinDoFSpecs)
 
 private:
  std::string m_flavor_name;
 
  std::string _name() const override { return m_flavor_name + "magspin"; }
};
 
class MagSpinDoFTraits : public DoFType::Traits {
 public:
  // Initialize with particular 'flavor' of magnetic spin. Options are:
  //  collinear: "C" and "Cunit"
  //  non-collinear (w/o spin-orbit): "NC" and "NCunit"
  //  non-collinear (with spin-orbit): "SO" and "SOunit"
  MagSpinDoFTraits(std::string const &flavor_name)
      : DoFType::Traits(AnisoValTraits(flavor_name + "magspin"), true) {}
 
  std::vector<BasisSet> construct_site_bases(
      Structure const &_prim,
      std::vector<Orbit<PrimPeriodicSymCompare<IntegralCluster> > > &_asym_unit,
      BasisFunctionSpecs const &_basis_function_specs) const override;
 
  void parse_dof_specs(InputParser<BasisFunctionSpecs> &parser,
                       Structure const &prim) const override;
 
  void dof_specs_to_json(BasisFunctionSpecs const &basis_function_specs,
                         jsonParser &json,
                         Structure const &prim) const override;
 
 protected:
  DoFType::Traits *_clone() const override {
    return new MagSpinDoFTraits(*this);
  }
};
}  // namespace DoF_impl
 
namespace DoFType {
DoF_impl::MagSpinDoFTraits magspin(std::string const &flavor_name);
 
std::unique_ptr<DoFSpecs> magspin_specs(std::string const &flavor_name,
                                        Index max_poly_order);
}  // namespace DoFType
 
// -- MagSpinDoFSpecs IO --
 
void parse(InputParser<DoF_impl::MagSpinDoFSpecs> &parser,
           const Structure &prim);
 
void to_json(const DoF_impl::MagSpinDoFSpecs &occ_specs, jsonParser &json);
 
}  // namespace CASM
#endif