# -*- coding: utf-8 -*-
"""Global control parameters for Psi4
"""
import logging
import seamm
logger = logging.getLogger(__name__)
[docs]
class InitializationParameters(seamm.Parameters):
"""The control parameters for initializing Psi4"""
parameters = {
"basis": {
"default": "6-31G**",
"kind": "enumeration",
"default_units": "",
"enumeration": (
"6-31G",
"6-31G(d)",
"6-31G(d,p)",
"6-31+G",
"6-31+G(d)",
"6-31+G(d,p)",
"6-311G",
"6-311G(d)",
"6-311G(d,p)",
"6-311+G",
"6-311+G(d)",
"6-311+G(d,p)",
"cc-pVDZ",
"cc-pVTZ",
"cc-pVQZ",
"def2-SV(P)",
"def2-SVP",
"def2-TZVP",
"def2-TZVPP",
"def2-QZVP",
"def2-QZVPP",
),
"format_string": "s",
"description": "Basis:",
"help_text": ("The basis set to use."),
},
"symmetry_tolerance": {
"default": "0.00001",
"kind": "float",
"default_units": None,
"enumeration": tuple(),
"format_string": ".1e",
"description": "Symmetry tolerance:",
"help_text": "The tolerance used when determining the symmetry.",
},
}
def __init__(self, defaults={}, data=None):
"""Initialize the instance, by default from the default
parameters given in the class"""
super().__init__(
defaults={**InitializationParameters.parameters, **defaults}, data=data
)
