chemtools.calculators.dmft module

class Dmft(logfile)[source]

Bases: chemtools.calculators.calculator.Calculator

dmft class

parse_gamess()[source]

Parse gamess-us log file to get the neccessary data to write dmft input and set defaults.

run()[source]

Run a single dmft job.

write_input(functional=None, a1=None, b1=None, a2=None, b2=None, printlevel=None, analyze=None)[source]

Write dmft input based on information in the gamess log file.