qp.analyze.multiwfn

Compute atomic charges and dipole moments using Multiwfn.

Functions

calc_dipole	Calculate the substrate dipole moment using Multiwfn.
charge_scheme	Calculate atomic partial charges using Multiwfn.
get_atmrad_path	Get the path to the bundled atomic radii files for Hirshfeld-I.
get_atom_range	Gets the range of atoms in the file 0.pdb, which is the substrate.
get_coc	Gets the center of partial charges of the atoms from the .chg file.
get_com	Gets the center of mass of the atoms in the PDB file (0.pdb).
get_cpu_count	Reads the settings.ini file and returns the number of threads specified by the 'nthreads=' line.
get_settings_ini_path	Get the path to the bundled Multiwfn settings.ini file.
is_valid_dipole_file	Check whether a dipole calculation output file is complete.
iterate_qm_output	Iterate over QM job folders and apply an analysis function.