# -*- coding: utf-8 -*-
"""Global control parameters for DFTB+
"""
import logging
import seamm
logger = logging.getLogger(__name__)
[docs]
class EnergyParameters(seamm.Parameters):
"""The control parameters for the DFTB+ Hamiltonian
Example::
Hamiltonian = DFTB {
Scc = Yes
SlaterKosterFiles = {
O-O = "../../slakos/mio-ext/O-O.skf"
O-H = "../../slakos/mio-ext/O-H.skf"
H-O = "../../slakos/mio-ext/H-O.skf"
H-H = "../../slakos/mio-ext/H-H.skf"
}
MaxAngularMomentum = {
O = "p"
H = "s"
}
PolynomialRepulsive = {}
ShellResolvedSCC = No
OldSKInterpolation = No
RangeSeparated = None {}
ReadInitialCharges = No
InitialCharges = {}
SCCTolerance = 1.0000000000000001E-005
HCorrection = None {}
SpinPolarisation = {}
ElectricField = {}
Solver = RelativelyRobust {}
Charge = 0.0000000000000000
MaxSCCIterations = 100
OnSiteCorrection = {}
Dispersion = {}
Solvation = {}
Electrostatics = GammaFunctional {}
ThirdOrder = No
ThirdOrderFull = No
Differentiation = FiniteDiff {
Delta = 1.2207031250000000E-004
}
ForceEvaluation = "Traditional"
Mixer = Broyden {
MixingParameter = 0.20000000000000001
InverseJacobiWeight = 1.0000000000000000E-002
MinimalWeight = 1.0000000000000000
MaximalWeight = 100000.00000000000
WeightFactor = 1.0000000000000000E-002
}
Filling = Fermi {
Temperature = 0.0000000000000000
}
}
"""
parameters = {
"input only": {
"default": "no",
"kind": "boolean",
"default_units": "",
"enumeration": (
"yes",
"no",
),
"format_string": "s",
"description": "Write the input files and stop:",
"help_text": "Don't run DFTB+. Just write the input files.",
},
"primitive cell": {
"default": "Yes",
"kind": "boolean",
"default_units": "",
"enumeration": ("Yes", "No"),
"format_string": "",
"description": "Use primitive cell:",
"help_text": "Whether to use the primitive cell for the calculation.",
},
"SCC": {
"default": "Yes",
"kind": "string",
"default_units": "",
"enumeration": ("Yes", "No"),
"format_string": "",
"description": "Self-consistent charges:",
"help_text": ("Whether to do a self-consistent charge calculation."),
},
"SCCTolerance": {
"default": 1.0e-05,
"kind": "float",
"default_units": "",
"enumeration": None,
"format_string": "",
"description": "Convergence criterion:",
"help_text": (
"Stopping criteria for the SCC. Specifies the tolerance for "
"the maximum difference in any charge between two SCC cycles."
),
},
"MaxSCCIterations": {
"default": 100,
"kind": "integer",
"default_units": "",
"enumeration": None,
"format_string": "",
"description": "Maximum number of iterations:",
"help_text": (
"Maximal number of SCC cycles to reach convergence. If "
"convergence is not reached after the specified number of "
"steps, the program stops unless requested elsewhere."
),
},
"ConvergentSccOnly": {
"default": "No",
"kind": "string",
"default_units": "",
"enumeration": ("Yes", "No"),
"format_string": "",
"description": "Not converged is error:",
"help_text": "Whether to throw an error if the SCC cycle doesn't converge.",
},
"Filling": {
"default": "Fermi",
"kind": "string",
"default_units": "",
"enumeration": ("Fermi", "Gaussian", "Methfessel-Paxton"),
"format_string": "",
"description": "Electronic temperature method:",
"help_text": "The method to populate the electrons due to temperature.",
},
"Filling Temperature": {
"default": 300,
"kind": "float",
"default_units": "K",
"enumeration": None,
"format_string": "",
"description": "Temperature:",
"help_text": "The electronic temperature for the electronic population.",
},
"ShellResolvedSCC": {
"default": "no",
"kind": "string",
"default_units": "",
"enumeration": ("yes", "no"),
"format_string": "",
"description": "Shell-resolved charges:",
"help_text": (
"Whether to use shell-resolved charges. If the parameter set does not "
"support this, it will be ignored."
),
},
"initial charges": {
"default": "default",
"kind": "string",
"default_units": "",
"enumeration": ("default", "none", "from previous step", "from structure"),
"format_string": "",
"description": "Use existing atomic charges:",
"help_text": "Whether to use existing charges on the atoms.",
},
"ThirdOrder": {
"default": "Default for parameters",
"kind": "string",
"default_units": "",
"enumeration": ("No", "Default for parameters", "Partial", "Full"),
"format_string": "",
"description": "Use 3rd order corrections:",
"help_text": ("Whether to use 3rd order corrections."),
},
"HCorrection": {
"default": "Default for parameters",
"kind": "string",
"default_units": "",
"enumeration": ("None", "Default for parameters", "Damping", "DFTB3-D3H5"),
"format_string": "",
"description": "Hydrogen interaction correction:",
"help_text": (
"Whether and how to correct the interactions of hydrogens, "
"mainly hydrogen bonds."
),
},
"Damping Exponent": {
"default": 4.0,
"kind": "float",
"default_units": "",
"enumeration": None,
"format_string": "",
"description": "Damping exponent:",
"help_text": (
"The exponent for the short range damping of interactions "
"where at least one atom is a hydrogen."
),
},
"results": {
"default": {},
"kind": "dictionary",
"default_units": None,
"enumeration": tuple(),
"format_string": "",
"description": "results",
"help_text": ("The results to save to variables or in " "tables. "),
},
"create tables": {
"default": "yes",
"kind": "boolean",
"default_units": None,
"enumeration": ("yes", "no"),
"format_string": "",
"description": "Create tables as needed:",
"help_text": (
"Whether to create tables as needed for "
"results being saved into tables."
),
},
"k-grid method": {
"default": "grid spacing",
"kind": "string",
"default_units": "",
"enumeration": ("supercell folding", "grid spacing"),
"format_string": "",
"description": "Specify k-space grid using:",
"help_text": ("How to specify the k-space integration grid."),
},
"na": {
"default": 4,
"kind": "integer",
"default_units": "",
"enumeration": None,
"format_string": "",
"description": "NPoints in a:",
"help_text": (
"Number of points in the first direction of the Brillouin zone."
),
},
"nb": {
"default": 4,
"kind": "integer",
"default_units": "",
"enumeration": None,
"format_string": "",
"description": "NPoints in b:",
"help_text": (
"Number of points in the second direction of the Brillouin zone."
),
},
"nc": {
"default": 4,
"kind": "integer",
"default_units": "",
"enumeration": None,
"format_string": "",
"description": "NPoints in c:",
"help_text": (
"Number of points in the third direction of the Brillouin zone."
),
},
"k-spacing": {
"default": 0.2,
"kind": "float",
"default_units": "1/Å",
"enumeration": None,
"format_string": "",
"description": "K-spacing:",
"help_text": "The spacing of the grid in reciprocal space.",
},
"SpinPolarisation": {
"default": "from system",
"kind": "string",
"default_units": "",
"enumeration": ("from system", "none", "collinear", "noncollinear"),
"format_string": "",
"description": "Spin polarization:",
"help_text": "How to handle spin polarization",
},
"RelaxTotalSpin": {
"default": "yes",
"kind": "string",
"default_units": "",
"enumeration": ("no", "yes"),
"format_string": "",
"description": "Optimize the spin:",
"help_text": "Whether to optimize the spin polarization or leave it fixed.",
},
"ShellResolvedSpin": {
"default": "yes",
"kind": "string",
"default_units": "",
"enumeration": ("yes", "no"),
"format_string": "",
"description": "Shell-resolved spins:",
"help_text": (
"Whether to use shell-resolved spin. If the parameter set does not "
"support this, it will be ignored."
),
},
"use atom spins": {
"default": "yes",
"kind": "string",
"default_units": "",
"enumeration": ("yes", "no"),
"format_string": "",
"description": "Use existing atomic spins:",
"help_text": "Whether to use existing spins on the atoms.",
},
}
output = {
"total density": {
"default": "yes",
"kind": "boolean",
"default_units": "",
"enumeration": ("yes", "no"),
"format_string": "",
"description": "Plot total density:",
"help_text": "Whether to plot the total charge density.",
},
"total spin density": {
"default": "yes",
"kind": "boolean",
"default_units": "",
"enumeration": ("yes", "no"),
"format_string": "",
"description": "Plot total spin density:",
"help_text": "Whether to plot the total spin density.",
},
"difference density": {
"default": "yes",
"kind": "boolean",
"default_units": "",
"enumeration": ("yes", "no"),
"format_string": "",
"description": "Plot difference density:",
"help_text": "Whether to plot the difference density.",
},
"orbitals": {
"default": "yes",
"kind": "boolean",
"default_units": "",
"enumeration": ("yes", "no"),
"format_string": "",
"description": "Plot orbitals:",
"help_text": "Whether to plot orbitals.",
},
"selected orbitals": {
"default": "-1, HOMO, LUMO, +1",
"kind": "string",
"default_units": "",
"enumeration": ("all", "-1, HOMO, LUMO, +1"),
"format_string": "",
"description": "Selected orbitals:",
"help_text": "Which orbitals to plot.",
},
"selected k-points": {
"default": "none",
"kind": "string",
"default_units": "",
"enumeration": ("none", "all"),
"format_string": "",
"description": "For crystals, k-points:",
"help_text": "Plots the orbitals at these k-points.",
},
"region": {
"default": "default",
"kind": "string",
"default_units": "",
"enumeration": ("default", "explicit"),
"format_string": "",
"description": "Region:",
"help_text": "The region for the plots",
},
"nx": {
"default": 50,
"kind": "integer",
"default_units": "",
"enumeration": None,
"format_string": "",
"description": "Grid:",
"help_text": "Number of grid points in first direction",
},
"ny": {
"default": 50,
"kind": "integer",
"default_units": "",
"enumeration": None,
"format_string": "",
"description": "x",
"help_text": "Number of grid points in second direction",
},
"nz": {
"default": 50,
"kind": "integer",
"default_units": "",
"enumeration": None,
"format_string": "",
"description": "x",
"help_text": "Number of grid points in first direction",
},
}
def __init__(self, defaults={}, data=None):
"""Initialize the instance, by default from the default
parameters given in the class"""
super().__init__(
defaults={
**EnergyParameters.parameters,
**EnergyParameters.output,
**defaults,
},
data=data,
)
