SymmetryOperation

class psi4.core.SymmetryOperation

Bases: object

Class to provide a 3 by 3 matrix representation of a symmetry operation, such as a rotation or reflection.

Methods Summary

E((self: psi4.core.SymmetryOperation) -> None) Set equal to E
c2_x((self: psi4.core.SymmetryOperation) -> None) Set equal to C2 about the x axis
c2_y((self: psi4.core.SymmetryOperation) -> None) Set equal to C2 about the y axis
c2_z((self: psi4.core.SymmetryOperation) -> None) Set equal to C2 about the z axis
i((self: psi4.core.SymmetryOperation) -> None) Set equal to an inversion
operate((self: psi4.core.SymmetryOperation, …) Performs the operation arg2 * arg1
rotate_n((self: psi4.core.SymmetryOperation, …) Set equal to a clockwise rotation by 2pi/n
rotate_theta(…) Set equal to a clockwise rotation by theta
sigma_xy(…) Set equal to reflection in xy plane
sigma_xz(…) Set equal to reflection in xz plane
sigma_yz(…) Set equal to reflection in yz plane
trace(…) Returns trace of transformation matrix
transform(…) Performs the transform arg2 * arg1 * arg2~
transpose(…) Performs transposition of matrix operation
unit((self: psi4.core.SymmetryOperation) -> None) Set equal to a unit matrix
zero((self: psi4.core.SymmetryOperation) -> None) Zero out the symmetry operation

Methods Documentation

E(self: psi4.core.SymmetryOperation) → None

Set equal to E

c2_x(self: psi4.core.SymmetryOperation) → None

Set equal to C2 about the x axis

c2_y(self: psi4.core.SymmetryOperation) → None

Set equal to C2 about the y axis

c2_z(self: psi4.core.SymmetryOperation) → None

Set equal to C2 about the z axis

i(self: psi4.core.SymmetryOperation) → None

Set equal to an inversion

operate(self: psi4.core.SymmetryOperation, arg0: psi4.core.SymmetryOperation) → psi4.core.SymmetryOperation

Performs the operation arg2 * arg1

rotate_n(self: psi4.core.SymmetryOperation, arg0: int) → None

Set equal to a clockwise rotation by 2pi/n

rotate_theta(self: psi4.core.SymmetryOperation, arg0: float) → None

Set equal to a clockwise rotation by theta

sigma_xy(self: psi4.core.SymmetryOperation) → None

Set equal to reflection in xy plane

sigma_xz(self: psi4.core.SymmetryOperation) → None

Set equal to reflection in xz plane

sigma_yz(self: psi4.core.SymmetryOperation) → None

Set equal to reflection in yz plane

trace(self: psi4.core.SymmetryOperation) → float

Returns trace of transformation matrix

transform(self: psi4.core.SymmetryOperation, arg0: psi4.core.SymmetryOperation) → psi4.core.SymmetryOperation

Performs the transform arg2 * arg1 * arg2~

transpose(self: psi4.core.SymmetryOperation) → None

Performs transposition of matrix operation

unit(self: psi4.core.SymmetryOperation) → None

Set equal to a unit matrix

zero(self: psi4.core.SymmetryOperation) → None

Zero out the symmetry operation

E(self: psi4.core.SymmetryOperation) → None

Set equal to E

c2_x(self: psi4.core.SymmetryOperation) → None

Set equal to C2 about the x axis

c2_y(self: psi4.core.SymmetryOperation) → None

Set equal to C2 about the y axis

c2_z(self: psi4.core.SymmetryOperation) → None

Set equal to C2 about the z axis

i(self: psi4.core.SymmetryOperation) → None

Set equal to an inversion

operate(self: psi4.core.SymmetryOperation, arg0: psi4.core.SymmetryOperation) → psi4.core.SymmetryOperation

Performs the operation arg2 * arg1

rotate_n(self: psi4.core.SymmetryOperation, arg0: int) → None

Set equal to a clockwise rotation by 2pi/n

rotate_theta(self: psi4.core.SymmetryOperation, arg0: float) → None

Set equal to a clockwise rotation by theta

sigma_xy(self: psi4.core.SymmetryOperation) → None

Set equal to reflection in xy plane

sigma_xz(self: psi4.core.SymmetryOperation) → None

Set equal to reflection in xz plane

sigma_yz(self: psi4.core.SymmetryOperation) → None

Set equal to reflection in yz plane

trace(self: psi4.core.SymmetryOperation) → float

Returns trace of transformation matrix

transform(self: psi4.core.SymmetryOperation, arg0: psi4.core.SymmetryOperation) → psi4.core.SymmetryOperation

Performs the transform arg2 * arg1 * arg2~

transpose(self: psi4.core.SymmetryOperation) → None

Performs transposition of matrix operation

unit(self: psi4.core.SymmetryOperation) → None

Set equal to a unit matrix

zero(self: psi4.core.SymmetryOperation) → None

Zero out the symmetry operation