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