pyprocar.procarsymmetry package¶
Submodules¶
pyprocar.procarsymmetry.procarsymmetry module¶
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class
pyprocar.procarsymmetry.procarsymmetry.
ProcarSymmetry
(kpoints, bands, character=None, sx=None, sy=None, sz=None, loglevel=30)[source]¶ Bases:
object
Methods
GeneralRotation
(angle[, rotAxis, store])Apply a rotation defined by an angle and an axis.
MirrorX
()Applies the given rotational crystal symmetry to the current system.
RotSymmetryZ
(order)Applies the given rotational crystal symmetry to the current system.
Translate
(newOrigin)Centers the Kpoints at newOrigin, newOrigin is either and index (of some Kpoint) or the cartesian coordinates of one point in the reciprocal space.
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GeneralRotation
(angle, rotAxis=[0, 0, 1], store=True)[source]¶ Apply a rotation defined by an angle and an axis.
- Returning value: (Kpoints, sx,sy,sz), the rotated Kpoints and spin
vectors (if not the case, they will be empty arrays).
Arguments angle: the rotation angle, must be in degrees!
rotAxis : a fixed Axis when applying the symmetry, usually it is from Gamma to another point). It doesn’t need to be normalized. The RotAxis can be:
[x,y,z] : a cartesian vector in k-space. ‘x’: [1,0,0], a rotation in the yz plane. ‘y’: [0,1,0], a rotation in the zx plane. ‘z’: [0,0,1], a rotation in the xy plane
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MirrorX
()[source]¶ Applies the given rotational crystal symmetry to the current system. ie: to unfold the irreductible BZ to the full BZ.
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RotSymmetryZ
(order)[source]¶ Applies the given rotational crystal symmetry to the current system. ie: to unfold the irreductible BZ to the full BZ.
Only rotations along z-axis are performed, you can use self.GeneralRotation first.
The user is responsible of provide a useful input. The method doesn’t check the physics.
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