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) 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