Wavefunction.getRtimesPsiSquaredInPlane(plane='x-z', pointsPerAxis=150, axisLength=None, units='atomic')[source]#

Calculates \(|r \cdot \psi|^2\) on a mesh in a given plane.

  • plane (str) – optiona, set’s calculation plane to ‘x-y’ or ‘x-z’. Default value ‘x-y’

  • pointsPerAxis (int) – optional, a number of mesh points per Carthesian axis. Default value of 150, gives a mesh with total size of \(150 \times 150 = 22500\) points.

  • axisLength (float) – optional, length of the square in the selected plane on which wavefunction will be calculated. By default it is largw enough to fit the whole wavefunction (in atomic units of Bohr radius \(a_0\)).

  • units (str) – optional, units of length in which calculated mesh will be returned (note that axisLength is on the other hand always in atomi units.). Supported values are ‘atomic’ or ‘nm’. Default value ‘atomic’ .


meshCoordinate1, meshCoordinate2 and \(|r \cdot \psi|^2 = \sum_{m_s} |r \cdot \psi_{m_s}|^2\), where sum is over possible electron spin projection values \(m_s\).