arc.calculations_atom_single.Wavefunction.plot2D#

Wavefunction.plot2D(plane='x-z', pointsPerAxis=150, axisLength=None, units='atomic', colorbar=True, labels=True)[source]#

2D colour plot of \(|r \cdot \psi|^2\) wavefunction in a requested plane.

Parameters

  • 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 large 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’ .

  • colorbar (bool) – optional, determens if the colour bar scale of should be shown. Default value is True.

  • labels (bool) – optional, determines if the labels on the axis of the plot should be shown. Default value is True.

Returns

matplotlib.pyplot.figure object with a requested plot. Use show() method to see figure.