exatomic.gaussian.inputs module

Gaussian Input Generator

Editor class and helper function for writing input files.

class exatomic.gaussian.inputs.Input(*args, **kwargs)

Bases: Editor

classmethod from_universe(uni, link0='', route='#P HF/6-31G(d)', title='', name='', charge=0, mult=1, basis='', ecp='', options='', writedir=None)

Generate an input Editor from a universe. Arguments can either be strings or iterables of key, value pairs (dict, list, tuple) and/or just strings.

exatomic.gaussian.inputs.tuning_inputs(uni, name, mult, charge, basis, gammas, alphas, route=None, link0=None, nproc=4, mem=4, field=None, writedir=None, deep=False)

Provided a universe, generate input files for functional tuning. Includes input keywords for orbital visualization within exatomic. Assumes you will copy restart checkpoint files to have the same names as the input files.

Parameters:

• uni (exatomic.container.Universe) – molecular specification

• name (str) – prefix for job names

• mult (int) – spin multiplicity

• charge (int) – charge of the system

• basis (list) – tuples of atomic symbol, string of basis name

• gammas (iter) – values of range separation parameter (omega)

• alphas (iter) – fractions of Hartree-Fock in the short range

• route (list) – strings or tuples of keyword, value pairs

• link0 (list) – strings or tuples of keyword, value pairs

• nproc (int) – number of processors

• mem (int) – memory (in GB)

• writedir (str) – directory path to write input files

Returns:

editors (list) – input files as exatomic.exa.Editors

exatomic.gaussian.inputs.functional_inputs(uni, name, mult, charge, basis, funcnames=None, nproc=4, mem=4, field=None, writedir=None)

Provided a universe, generate input files to analyze the delocalization error inherent in functionals defined in funcnames. Includes input keywords for orbital visualization within exatomic. Assumes you will copy restart checkpoint files to have the same names as the input files.

Parameters:

• uni (exatomic.container.Universe) – molecular specification

• name (str) – prefix for job names

• mult (int) – spin multiplicity

• charge (int) – charge of the system

• basis (list) – tuples of atomic symbol, string of basis name

• funcnames (dict) – Functional name aliases (default {“pbe”: “PBEPBE”})

• gammas (iter) – values of range separation parameter (omega)

• alphas (iter) – fractions of Hartree-Fock in the short range

• route (list) – strings or tuples of keyword, value pairs

• link0 (list) – strings or tuples of keyword, value pairs

• nproc (int) – number of processors

• mem (int) – memory (in GB)

• writedir (str) – directory path to write input files

Returns:

editors (list) – input files as exatomic.exa.Editors