I am attempting to get the electron densities, corresponding to each atom-in-molecule density, in a diatomic molecule. I am using Hirshfeld and Iterative Hirshfeld.
I have run horton-wpart.py with the nessessary information and then converted the output to a .csv file.
The .csv file contains the charges corresponding to each atom (and they look like the correct charge for the partitioning scheme) amongst other information. This makes me think that I have followed the procedure to do this correctly.
The website states that for horton-wpart.py "This script computes atomic weight functions, and derives all AIM observables that are implemented for that scheme. These results are stored in the specified HDF5 output file."
I can not find atomic weight functions in the .csv output. It does, however, contain many sections that have a header that looks like: Dataset,atom_00000/density_decomposition/spline_00000/d, Dataset,atom_00001/hartree_decomposition/spline_00001/y, orDataset,atom_00001/spline_prodensity/d, etc...
I assume that this is where the information for the atomic weight functions / atom-in-molecule densities is stored? How do I convert all of these splines to a .cube file or .xyz or some other method where I have the actual electron density for a grid of points in a human readable format?
What do these splines represent/mean? How is one supposed to do a Hirshfeld decomposition and output the results of the decomposition?
conda create -n horton -c conda-forge hortonDataset,atom_00000/density_decomposition/spline_00000/d,Dataset,atom_00001/hartree_decomposition/spline_00001/y, orDataset,atom_00001/spline_prodensity/d, etc...