/cp2k_wfn_reader

a python module to read and write cp2k wavefunction files

Primary LanguagePythonBSD 3-Clause "New" or "Revised" LicenseBSD-3-Clause

cp2k_wfn_reader

May 8 2015

I wrote this code to read and write the cp2k wavefunctions.

cp2k_wfn.py is the main code with a cp2k_wavefunction class.

test.py shows how to use this class.

H2O-RESTART.wfn is the test wfn file.