arc.calculations_atom_single.Wavefunction.getRtimesPsiSpherical#
- Wavefunction.getRtimesPsiSpherical(theta, phi, r)[source]#
Calculates list of \(r \cdot \psi_{m_s} (\theta, \phi, r)\)
At point defined by spherical coordinates, returns list of \(r \cdot \psi_{m_s} (\theta, \phi, r)\) wavefunction values for different electron spin projection values \(m_s\).
Coordinates are defined relative to atomic core.
- Parameters
theta (float) – polar angle (angle between \(z\) axis and vector pointing towards selected point) (in units of radians).
phi (float) – azimuthal angle (angle between \(x\) axis and projection at \(x-y\) plane of vector pointing towards selected point) (in units of radians).
r (float) – distance between coordinate origin and selected point. (in atomic units of Bohr radius \(a_0\))
- Returns
list of complex values corresponding to \(\psi_{m_s} (\theta, \phi, r)\) for different spin states \(m_s\) contributing to the state in decreasing order of \(m_s\). For example, for
arc.AlkaliAtomreturns \(r \cdot \psi_{m_s=+1/2} (\theta, \phi, r)\) and \(r \cdot \psi_{m_s=-1/2} (\theta, \phi, r) \)