PAWpySeed
Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
Functions
pawpyseed.core.symmetry Namespace Reference

Utilities related to symmetry of the crystal structure, namely finding symmetrically identical k-points and the space group operators that map between them. More...

Functions

def get_symmops (structure, symprec)
 
def get_nosym_kpoints (kpts, structure, init_kpts=None, symprec=1e-4, gen_trsym=True, fil_trsym=True)
 
def get_kpt_mapping (allkpts, kpts, structure, symprec=1e-4, gen_trsym=True)
 

Detailed Description

Utilities related to symmetry of the crystal structure, namely finding symmetrically identical k-points and the space group operators that map between them.

Function Documentation

def pawpyseed.core.symmetry.get_kpt_mapping (   allkpts,
  kpts,
  structure,
  symprec = 1e-4,
  gen_trsym = True 
)
def pawpyseed.core.symmetry.get_nosym_kpoints (   kpts,
  structure,
  init_kpts = None,
  symprec = 1e-4,
  gen_trsym = True,
  fil_trsym = True 
)
Starting with a set of k-points (kpts), finds all of the k-points
that are symmetrically identical to a k-point in kpts by symmetry
transformations of a crystal (structure).

Args:
    kpts (np.ndarray shape=(n,3))
def pawpyseed.core.symmetry.get_symmops (   structure,
  symprec 
)
Helper function to get the symmetry operations of the structure
in the reciprocal lattice fractional coordinates.

Args:
    structure (pymatgen.core.structure.Structure)
    symprec (number): symmetry precision for pymatgen SpacegroupAnalyzer