README.md

Overview

This suite of tests does finite difference test of DFT response functions calculated by Dalton The following files are given::

submitall
gen_findif_all.py
common_findif.py
mol.py
findif.py
makefile
makehtml.py

The user interface is submitall

A bash script which takes a functional name or file with list of functionals

submitall <functional_name|file_name>

In addition to given functionals a reference HF calculation will be done at all levels

Python script gen_findif_all.py

contains templates for test cases to be executed with nosetests. Test files are generate by looping over all functional names provided in input

common_findif

Contains data common to all tests and Used by gen_findif_all.py

mol.py

A reference molecule used for all calculations

makefile

Performs all tests providing a rule for getting a logfile depening on a file with unit tests

findif.py

Defines classes for performing response calculations

makehtml.py

Collects resulting log files and presents results in a html format