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