Plotting Methods

update As of version 0.1.2.1, only pyvista is now used to produce visual outputs.

Molecules Methods

General Molecule Methods

molecule.plot_radius	plot the radius of each atom
molecule.plot_property	plot a property for each atom
molecule.plot_isodensity	plot the isodensity of a density
molecule.plot_multiple_isodensities	plot multiple isodensities from multiple files

Orbitals Molecule Methods

molecule.plot_AO	plot the atomic orbitals
molecule.plot_MO	plot the molecular orbitals
molecule.plot_product_MO	calculates and plots the product of MOs
molecule.plot_transition_density	calculate the transition densities from the MO and plot them

CDFT Molecule Methods

molecule.plot_diagonalized_condensed_kernel	calculate, diagonalize and plot the eigenmodes of a condensed kernel
molecule.plot_fukui_function	calculate and plot one fukui function
molecule.plot_diagonalized_kernel	calculate, diagonalize and plot the eigenmodes of a non condensed kernel

Other Molecule Methods

molecule.plot_dipole_moment

plot the different dipole moment of a molecule

Atomic Grids Methods

molecule.plot_atomic_grid	plot the atomic grid
molecule.plot_on_atomic_grid	plot a vector on the atomic grid

Group Molecules Methods

Group molecules are deprecated for now and may or may not be reimplemented in the future…

General Group Molecule Methods

group_molecules.plot_radius	plot the radius of each atom
group_molecules.plot_property	plot a property for each atom
group_molecules.plot_isodensity	plot the isodensity of a density

Orbitals Group Molecule Methods

group_molecules.plot_AO	plot the atomic orbitals
group_molecules.plot_MO	plot the molecular orbitals
group_molecules.plot_transition_density	calculate the transition densities from the MO and plot them

CDFT Group Molecule Methods

group_molecules.plot_diagonalized_condensed_kernel

diagonalize and plot each eigenmode of a condensed kernel