arc.calculations_atom_single.Wavefunction.getPsi#
- Wavefunction.getPsi(x, y, z)[source]#
Calculates list of \(\psi_{m_s} (x,y,z)\)
At point define by Cartesian coordinates returns list of \(\psi_{m_s} (x,y,z)\) wavefunction values corresponding to 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 \(\psi_{m_s} (\theta, \phi, r)\) for different spin states \(m_s\) contributing to the state in decreasing order of \(m_s\). For example, for
arc.AlkaliAtomreturns \(\psi_{m_s=+1/2} (\theta, \phi, r)\) and \(\psi_{m_s=-1/2} (\theta, \phi, r)\) . )`.