3.10.3. horton.scripts.espfit – Code used by ESP fitting scripts

horton.scripts.espfit.parse_wdens(arg)

Parse the argument to the –wdens option of horton-espfit.py

horton.scripts.espfit.parse_wnear(args)

Parse the arguments for the –wnear option of horton-espfit.py

horton.scripts.espfit.parse_wfar(arg)

Parse the argument for the –wfar option of horton-espfit.py

horton.scripts.espfit.load_rho(coordinates, numbers, fn_cube, ref_ugrid, stride, chop)

Load densities from a file, reduce by stride, chop and check ugrid

Arguments:

coordinates

An array with shape (N, 3) containing atomic coordinates.

numbers

A vector with shape (N,) containing atomic numbers.

fn_cube

The cube file with the electron density.

ref_ugrid

A reference ugrid that must match the one from the density cube file (after reduction).

stride

The reduction factor.

chop

The number of slices to chop of the grid in each direction.

horton.scripts.espfit.load_cost(arg_cost)

Load an ESP cost function given at the command line

horton.scripts.espfit.load_charges(arg_charges)

Load a charges given at the command line

horton.scripts.espfit.max_at_edge(weights, pbc)

Compute the maximum value of the weight function at the non-periodic edges of the grid.

Arguments:

weights

A 3D array with ESP fitting weights

pbc

A vector of length three with periodicity flags.