`IntegrationGrid` class#

class AaronTools.theory.IntegrationGrid(name)#

used to try to keep integration grid settings more easily when writing different input files

__init__(name)#

Parameters:: name (str) – Gaussian keyword (e.g. SuperFineGrid), ORCA keyword (e.g. Grid7), or “(radial, angular)”

ORCA can only use ORCA grid keywords

Gaussian can use its keywords and will try to use ORCA keywords, and can use “(radial, angular)” or radialangular

Psi4 will use “(radial, angular)” and will try to use ORCA or Gaussian keywords

get_gaussian()#: gets gaussian integration grid info and a warning as tuple(dict, str or None) dict is of the form {GAUSSIAN_ROUTE:[x]}

get_orca()#: translates grid to something ORCA accepts returns tuple(dict(ORCA_ROUTE:[self.name]), None) or tuple(dict(ORCA_BLOCKS:{“method”:[str]}), None)

get_psi4()#: returns ({PSI4_SETTINGS:{“dft_radial_points”:[“n”], “dft_spherical_points”:[“m”]}}, warning)

IntegrationGrid class#