adf2stowf 0.9.1

Converter from ADF TAPE21.asc to CASINO stowfn.data

ADF

This directory contains a converter script that takes wave function data output from the ADF program and turns it into a input file for the CASINO program.

For general information about the ADF program, see http://www.scm.com/

For help and further information about this script, please contact the author: Norbert Nemec [e-mail]

Requirements

The script has been verified to work with:

Python 3.9.23
NumPy 1.24.4
scipy-weave 0.19.0

For optional plotting of the cusp constraints

Matplotlib >=3.9.0

Usage

Run the adf program, e.g.

adf < adf.in > adf.out

this should leave a binary file 'TAPE21' in the working directory. Convert this binary file into ASCII format:

dmpkf TAPE21 > TAPE21.asc

(the dmpkf utility is included with the ADF distribution) Now run

adf2stowf

in the same directory. This script will read 'TAPE21.asc' and write a file 'stowfn.data'. This file can be used by CASINO setting the option

atom_basis_type   : slater-type

in the CASINO input file.

The following command-line options are supported:

• --plot-cusps — enables plotting of cusps (default: disabled);
• --no-cusp-enforce — disables enforcement of cusp conditions at nuclei (default: enforced).
• --dump — generate a text dump of TAPE21.asc (default: no dump).