arc.calculations_atom_single.Wavefunction.getRtimesPsi#

Wavefunction.getRtimesPsi(x, y, z)[source]#

Calculates list of \(r \cdot \psi_{m_s} (x, y, z)\)

At a point defined by Cartesian coordinates returns list of \(r \cdot \psi_{m_s} (x, y, z)\) wavefunction values for different electron spin projection values \(m_s\).

Parameters:

  • x (float) – Cartesian coordinates of selected point, relative to the atom core. (in atomic units of Bohr radius \(a_0\))

  • y (float) – Cartesian coordinates of selected point, relative to the atom core. (in atomic units of Bohr radius \(a_0\))

  • z (float) – Cartesian coordinates of selected point, relative to the atom core. (in atomic units of Bohr radius \(a_0\))

Returns:

list of complex values corresponding to \(r \cdot \psi_{m_s} (\theta, \phi, r)\) for different spin states \(m_s\) contributing to the state in decreasing order of \(m_s\). For example, for arc.AlkaliAtom returns \(r \cdot \psi_{m_s=+1/2} (\theta, \phi, r)\) and \(r \cdot \psi_{m_s=-1/2} (\theta, \phi, r)\) . )`, where \(r=\sqrt{x^2+y^2+z^2}\).