plotorb

Description

This command visualizes molecule orbitals in fort.10. It internally calls plot_orbitals.x of TurboRVB.

Synopsis

turbogenius plotorb [OPTIONS]

turbogenius plotorb --help

This command shows the list of available options.

Options

general option

This option affects all actions.

option	default value	description
-log TEXT	INFO	Specify log level. The argument is DEBUG, INFO, or ERROR.

Environment variables

TURBOPLOTORBITAL_RUN_COMMAND

This specifies the execution command used in plotting orbitals. The default is plot_orbital.x.

Input and output files

• input:

  • fort.10

• output:

  • When the wavefunction contains hybrid orbitals:

    • orbital_atom_{i}_hyb_{j}.xsf

    • orbital_squared_atom_{i}_hyb_{j}.xsf

    where {i} and {j} are the indexes of atoms and orbitals, respectively.

  • When the wavefunction contains molecular orbitals:

    • mo_{i}.xsf

    • mo_squared_{i}.xsf

    where {i} is the index of the atom.