"""Define Gaussian calculation parameters."""
import math
from typing import ClassVar
from typing import TypeVar
from autojob.coordinator import job
S = TypeVar("S", bound="GaussianJob")
# TODO: Implement compound Gaussian jobs
# e.g.: method2/basis2 // method1/basis1
[docs]
class GaussianJob(job.Job):
"""A class to represent a Gaussian job."""
FILES: ClassVar[list[tuple[str, bool]]] = [
("Gaussian.log", False), # filename, required?
("Gaussian.chk", False),
]
@staticmethod
def _create_input_params() -> list[job.CalculationParameter]:
command = job.CalculationParameter(
name="command",
explicit=False,
default="g16 < Gaussian.com > Gaussian.log",
allowed_types=[str],
values=(None, None, None),
description="specifies the form of the command used to call "
"Gaussian",
)
addsec = job.CalculationParameter(
name="addsec",
explicit=False,
allowed_types=[str],
values=(None, None, None),
description="Text to be added after the molecular geometry "
"specification, e.g. for defining constraints with "
"opt='modredundant'",
)
mem = job.CalculationParameter(
name="mem",
explicit=False,
allowed_types=[str],
default="10GB",
values=(None, None, None),
description="specifies the amount of memory requested",
)
save = job.CalculationParameter(
name="save",
explicit=False,
allowed_types=[str],
default=None,
values=(None, None, None),
description="specifies which scratch files to save",
)
label = job.CalculationParameter(
name="label",
explicit=False,
allowed_types=[str],
values=(None, None, None),
default="Gaussian",
description="specifies how to name checkpoint files",
)
xc = job.CalculationParameter(
name="xc",
explicit=True,
allowed_types=[str],
values=(
"pbe",
"pbe0",
"hse06",
"hse03",
"lda",
"tpss",
"revtpss",
),
default="pbe0",
description="LDA or GGA exchange-correlation functional",
)
basis = job.CalculationParameter(
name="basis",
explicit=False,
allowed_types=[str],
values=(None, None, None),
specials=[
"STO-3G",
"6-31G",
"6-31G*",
"6-31G**",
"Def2SVP",
"Def2TZVP",
"Def2TZVPP",
],
default="Def2SVP",
description="basis set to use",
)
den_fit = job.CalculationParameter(
name="DenFit",
explicit=True,
allowed_types=[None],
values=(None,),
description="enables and controls density fitting for the "
"Coulomb problem for calculations involving pure (non-hybrid) "
"DFT functionals.",
)
fitting_basis = job.CalculationParameter(
name="fitting_basis",
explicit=True,
allowed_types=[str],
values=(None, None, None),
specials=[
"DGA1",
"DGA2",
"SVPFit",
"TZVPFit",
"W06",
"Fit",
"NoFit",
"Auto",
],
description="the fitting basis to use",
)
basisfile = job.CalculationParameter(
name="basisfile",
explicit=False,
allowed_types=[str],
values=(None, None, None),
description="specifies a basis file to be used",
)
basis_set = job.CalculationParameter(
name="basis_set",
explicit=False,
allowed_types=[str],
values=(None, None, None),
description=(
"specifies a string version of a basis file to be used"
". You should probably also set 'basis'='gen' too."
),
)
empiricaldispersion = job.CalculationParameter(
name="empiricaldispersion",
explicit=True,
allowed_types=[str],
values=("PFD", "GD2", "wB97XD", "GD3", "GD3BJ"),
default="GD3BJ",
description="enables empirical dispersion",
)
method = job.CalculationParameter(
name="method",
explicit=False,
allowed_types=[str],
values=(None, None, None),
specials=[
"B3LYP",
"wB97XD",
"PBE1PBE",
"HSEH1PBE",
"OHSE2PBE",
"PBE",
"TPSS",
"RevTPSS",
],
description="The level of theory to use. Prefix with 'R', 'U', or "
"'RO' to execute restricted closed-shell, unrestricted "
"open-shell, or restricted open-shell calculations",
)
charge = job.CalculationParameter(
name="charge",
explicit=False,
allowed_types=[int],
values=(-math.inf, math.inf, "()"),
default=0,
description="the system charge",
)
mult = job.CalculationParameter(
name="mult",
explicit=False,
allowed_types=[int],
values=(-math.inf, math.inf, "()"),
default=1,
description="the system multiplicity (spin + 1)",
)
scf = job.CalculationParameter(
name="scf",
explicit=False,
allowed_types=[str],
values=(None, None, None),
default="qc,maxcycle=100,IntRep",
description="SCF convergence settings",
)
opt = job.CalculationParameter(
name="opt",
explicit=False,
allowed_types=[str],
values=(None, None, None),
default="Tight,MaxCycles=250,CalcFC",
description="optimization parameters",
)
return [
command,
addsec,
mem,
save,
label,
xc,
basis,
basisfile,
basis_set,
empiricaldispersion,
den_fit,
fitting_basis,
method,
charge,
mult,
scf,
opt,
]
# ? Convert to abstract static property
_input_parameters = _create_input_params()