SymmetryOperation¶

class
psi4.core.
SymmetryOperation
¶ Bases:
pybind11_builtins.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) → List[List[float[3]][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

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) → List[List[float[3]][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
