Ejemplo n.º 1
0
/* Return 0 if failed */
int spgat_get_symmetry_with_collinear_spin(int rotation[][3][3],
					   double translation[][3],
					   int equivalent_atoms[],
					   const int max_size,
					   SPGCONST double lattice[3][3],
					   SPGCONST double position[][3],
					   const int types[],
					   const double spins[],
					   const int num_atom,
					   const double symprec,
					   const double angle_tolerance)
{
  sym_set_angle_tolerance(angle_tolerance);

  return get_symmetry_with_collinear_spin(rotation,
					  translation,
					  equivalent_atoms,
					  max_size,
					  lattice,
					  position,
					  types,
					  spins,
					  num_atom,
					  symprec);
}
Ejemplo n.º 2
0
/* Return 0 if failed */
int spg_refine_cell(double lattice[3][3],
		    double position[][3],
		    int types[],
		    const int num_atom,
		    const double symprec)
{
  sym_set_angle_tolerance(-1.0);

  return refine_cell(lattice,
		     position,
		     types,
		     num_atom,
		     symprec);
}
Ejemplo n.º 3
0
/* Return 0 if failed */
int spg_find_primitive(double lattice[3][3],
		       double position[][3],
		       int types[],
		       const int num_atom,
		       const double symprec)
{
  sym_set_angle_tolerance(-1.0);

  return find_primitive(lattice,
			position,
			types,
			num_atom,
			symprec);
}
Ejemplo n.º 4
0
/* Return 0 if failed */
int spg_get_multiplicity(SPGCONST double lattice[3][3],
			 SPGCONST double position[][3],
			 const int types[],
			 const int num_atom,
			 const double symprec)
{
  sym_set_angle_tolerance(-1.0);

  return get_multiplicity(lattice,
			  position,
			  types,
			  num_atom,
			  symprec);
}
Ejemplo n.º 5
0
/*---------*/
SpglibDataset * spg_get_dataset(SPGCONST double lattice[3][3],
				SPGCONST double position[][3],
				const int types[],
				const int num_atom,
				const double symprec)
{
  sym_set_angle_tolerance(-1.0);

  return get_dataset(lattice,
		     position,
		     types,
		     num_atom,
		     symprec);
}
Ejemplo n.º 6
0
Archivo: spglib.c Proyecto: nfh/phonopy
/* Return 0 if failed */
int spgat_refine_cell(double lattice[3][3],
		      double position[][3],
		      int types[],
		      const int num_atom,
		      const double symprec,
		      const double angle_tolerance)
{
  sym_set_angle_tolerance(angle_tolerance);

  return standardize_cell(lattice,
			  position,
			  types,
			  num_atom,
			  symprec);
}
Ejemplo n.º 7
0
/* Return 0 if failed */
int spg_get_schoenflies(char symbol[10],
			SPGCONST double lattice[3][3],
			SPGCONST double position[][3],
			const int types[],
			const int num_atom,
			const double symprec)
{
  sym_set_angle_tolerance(-1.0);

  return get_schoenflies(symbol,
			 lattice,
			 position,
			 types,
			 num_atom,
			 symprec);
}
Ejemplo n.º 8
0
/* Return 0 if failed */
int spgat_get_international(char symbol[11],
			    SPGCONST double lattice[3][3],
			    SPGCONST double position[][3],
			    const int types[],
			    const int num_atom,
			    const double symprec,
			    const double angle_tolerance)
{
  sym_set_angle_tolerance(angle_tolerance);

  return get_international(symbol,
			   lattice,
			   position,
			   types,
			   num_atom,
			   symprec);
}
Ejemplo n.º 9
0
/* Return NULL if failed */
SpglibDataset *
spgat_get_dataset_with_hall_number(SPGCONST double lattice[3][3],
				   SPGCONST double position[][3],
				   const int types[],
				   const int num_atom,
				   const int hall_number,
				   const double symprec,
				   const double angle_tolerance)
{
  sym_set_angle_tolerance(angle_tolerance);

  return get_dataset(lattice,
		     position,
		     types,
		     num_atom,
		     hall_number,
		     symprec);
}
Ejemplo n.º 10
0
Archivo: spglib.c Proyecto: nfh/phonopy
/* Return 0 if failed */
int spgat_standardize_cell(double lattice[3][3],
			   double position[][3],
			   int types[],
			   const int num_atom,
			   const int to_primitive,
			   const int no_idealize,
			   const double symprec,
			   const double angle_tolerance)
{
  sym_set_angle_tolerance(angle_tolerance);

  if (to_primitive) {
    if (no_idealize) {
      return get_standardized_cell(lattice,
				   position,
				   types,
				   num_atom,
				   1,
				   symprec);
    } else {
      return standardize_primitive(lattice,
				   position,
				   types,
				   num_atom,
				   symprec);
    }
  } else {
    if (no_idealize) {
      return get_standardized_cell(lattice,
				   position,
				   types,
				   num_atom,
				   0,
				   symprec);
    } else {
      return standardize_cell(lattice,
			      position,
			      types,
			      num_atom,
			      symprec);
    }
  }
}
Ejemplo n.º 11
0
/* Return 0 if failed */
int spg_get_symmetry(int rotation[][3][3],
		     double translation[][3],
		     const int max_size,
		     SPGCONST double lattice[3][3],
		     SPGCONST double position[][3],
		     const int types[],
		     const int num_atom,
		     const double symprec)
{
  sym_set_angle_tolerance(-1.0);

  return get_symmetry_from_dataset(rotation,
				   translation,
				   max_size,
				   lattice,
				   position,
				   types,
				   num_atom,
				   symprec);
}
Ejemplo n.º 12
0
Archivo: spglib.c Proyecto: nfh/phonopy
/* Return 0 if failed */
int spgat_get_symmetry_numerical(int rotation[][3][3],
				 double translation[][3],
				 const int max_size,
				 SPGCONST double lattice[3][3],
				 SPGCONST double position[][3],
				 const int types[],
				 const int num_atom,
				 const double symprec,
				 const double angle_tolerance)
{
  sym_set_angle_tolerance(angle_tolerance);

  return get_symmetry_numerical(rotation,
				translation,
				max_size,
				lattice,
				position,
				types,
				num_atom,
				symprec);
}
Ejemplo n.º 13
0
int spg_get_ir_kpoints(int map[],
		       SPGCONST double kpoints[][3],
		       const int num_kpoint,
		       SPGCONST double lattice[3][3],
		       SPGCONST double position[][3],
		       const int types[],
		       const int num_atom,
		       const int is_time_reversal,
		       const double symprec)
{
  sym_set_angle_tolerance(-1.0);

  return get_ir_kpoints(map,
			kpoints,
			num_kpoint,
			lattice,
			position,
			types,
			num_atom,
			is_time_reversal,
			symprec);
}
Ejemplo n.º 14
0
int spg_get_ir_reciprocal_mesh(int grid_address[][3],
			       int map[],
			       const int mesh[3],
			       const int is_shift[3],
			       const int is_time_reversal,
			       SPGCONST double lattice[3][3],
			       SPGCONST double position[][3],
			       const int types[],
			       const int num_atom,
			       const double symprec)
{
  sym_set_angle_tolerance(-1.0);

  return get_ir_reciprocal_mesh(grid_address,
				map,
				mesh,
				is_shift,
				is_time_reversal,
				lattice,
				position,
				types,
				num_atom,
				symprec);
}