SymmetryOperation

class psi4.core.SymmetryOperation

Bases: pybind11_object

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

Methods Summary

E(self)	Set equal to E
c2_x(self)	Set equal to C2 about the x axis
c2_y(self)	Set equal to C2 about the y axis
c2_z(self)	Set equal to C2 about the z axis
i(self)	Set equal to an inversion
matrix(self)	Return the matrix for the operation on Cartesians
operate(self, arg0)	Performs the operation arg2 * arg1
rotate_n(self, arg0)	Set equal to a clockwise rotation by 2pi/n
rotate_theta(self, arg0)	Set equal to a clockwise rotation by theta
sigma_xy(self)	Set equal to reflection in xy plane
sigma_xz(self)	Set equal to reflection in xz plane
sigma_yz(self)	Set equal to reflection in yz plane
trace(self)	Returns trace of transformation matrix
transform(self, arg0)	Performs the transform arg2 * arg1 * arg2~
transpose(self)	Performs transposition of matrix operation
unit(self)	Set equal to a unit matrix
zero(self)	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

matrix(self: psi4.core.SymmetryOperation) → Annotated[list[Annotated[list[float], FixedSize(3)]], FixedSize(3)]

Return the matrix for the operation on Cartesians

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