Visualization of Properties#
This part is mostly used for CDFT calculations which were performed using ADF.
Local Condensed Vectors#
The local condensed vectors of atoms can be plotted as sphere around each atoms.
The method used to do that is the molecule.plot_property.
The following code plots the dual descriptor on a chloromethane molecule and displays the expected result.
import rgmol
import rgmol.examples
file = rgmol.examples.adf_CH3Cl
mol = rgmol.extract_adf.extract(file)
mol.plot_property("dual",factor=1.5)
Diagonalization of Local Condensed Kernels#
The eigenmodes of local condensed kernels such as the linear response function or the condensed softness kernels can be plotted.
The method used to plot these kernels is molecule.plot_diagonalized_condensed_kernel
Each mode can be selected using a slider which cannot be accessed using the interactive scene. A script contaning all the examples can be found here.
The following code plots the linear response function kernel on a chloromethane molecule and displays the expected result.
import rgmol
import rgmol.examples
file = rgmol.examples.adf_CH3Cl
mol = rgmol.extract_adf.extract(file)
mol.plot_diagonalized_condensed_kernel("condensed linear response")
