exatomic.nwchem.inputs module

Input Generator and Parser

Every attempt is made to follow the Documentation on the NWChem website with a general theme of the input Generator accepting keyword arguments mirroring the keywords accepted by NWChem and values corresponding to the parameters in a calculation.

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

Bases: Editor

classmethod from_universe(uni, task='scf', fp=None, name=None, title=None, charge=0, geomopts='units bohr\nsymmetry c1', basisopts='spherical', basis='* library 6-31G', mult=1, xc='b3lyp', iterations=100, convergence='nolevelshifting', prop=' nbofile 2', relativistic='', tddft='', ecp='', sets=None, tasks='property', dft_other='', grid='xfine', tolerances='tight', memory='')

exatomic.nwchem.inputs.tuning_inputs(uni, name, mult, charge, basis, gammas, alphas, route=None, link0=None, 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.

Args

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 (default [(“Pop”, “full”)]) link0 (list): strings or tuples of keyword, value pairs writedir (str): directory path to write input files

Returns

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