# -*- coding: utf-8 -*-
"""Global control parameters for Psi4
"""
import logging
from psi4_step import methods, dft_functionals
import seamm
logger = logging.getLogger(__name__)
[docs]
class EnergyParameters(seamm.Parameters):
"""The control parameters for the energy."""
parameters = {
"level": {
"default": "recommended",
"kind": "string",
"format_string": "s",
"enumeration": ("recommended", "advanced"),
"description": "The level of disclosure in the interface",
"help_text": (
"How much detail to show in the GUI. Currently 'recommended' "
"or 'advanced', which shows everything."
),
},
"method": {
"default": "Kohn-Sham (KS) density functional theory (DFT)",
"kind": "enumeration",
"default_units": "",
"enumeration": [x for x in methods if methods[x]["level"] == "normal"],
"format_string": "s",
"description": "Method:",
"help_text": ("The computational method to use."),
},
"advanced_method": {
"default": "Kohn-Sham (KS) density functional theory (DFT)",
"kind": "enumeration",
"default_units": "",
"enumeration": [x for x in methods],
"format_string": "s",
"description": "Method:",
"help_text": ("The computational method to use."),
},
"functional": {
"default": "B3LYP Hyb-GGA Exchange-Correlation Functional",
"kind": "enumeration",
"default_units": "",
"enumeration": [
x for x in dft_functionals if dft_functionals[x]["level"] == "normal"
],
"format_string": "s",
"description": "DFT Functional:",
"help_text": ("The exchange-correlation functional to use."),
},
"advanced_functional": {
"default": "B3LYP Hyb-GGA Exchange-Correlation Functional",
"kind": "enumeration",
"default_units": "",
"enumeration": [x for x in dft_functionals],
"format_string": "s",
"description": "DFT Functional:",
"help_text": ("The exchange-correlation functional to use."),
},
"dispersion": {
"default": "d3bj",
"kind": "enumeration",
"default_units": "",
"enumeration": ["none", "d3bj", "d3mbj", "nl"],
"format_string": "s",
"description": "Dispersion correction:",
"help_text": ("The dispersion correction to use."),
},
"spin-restricted": {
"default": "default",
"kind": "enumeration",
"default_units": "",
"enumeration": ("default", "yes", "no"),
"format_string": "s",
"description": "Spin-restricted:",
"help_text": (
"Whether to restrict the spin (RHF, ROHF, RKS) or not "
"(UHF, UKS)."
" Default is restricted for singlets, unrestricted otherwise."
),
},
"use damping": {
"default": "no",
"kind": "boolean",
"default_units": "",
"enumeration": ("yes", "no"),
"format_string": "s",
"description": "Damp the iterations:",
"help_text": (
"Whether to damp the iterations using a fraction of the previous "
"density to damp oscillations."
),
},
"damping percentage": {
"default": 20.0,
"kind": "float",
"default_units": "",
"enumeration": tuple(),
"format_string": "s",
"description": "Percent damping:",
"help_text": "Percent of previous density to use to damp oscillations.",
},
"damping convergence": {
"default": 0.0,
"kind": "float",
"default_units": "",
"enumeration": tuple(),
"format_string": "s",
"description": "Damp to convergence:",
"help_text": "Convergence level to stop damping. 0 = always damp.",
},
"use level shift": {
"default": "no",
"kind": "boolean",
"default_units": "",
"enumeration": ("yes", "no"),
"format_string": "s",
"description": "Use a level shift:",
"help_text": ("Whether to use a level shift to help convergence."),
},
"level shift": {
"default": 5.0,
"kind": "float",
"default_units": "E_h",
"enumeration": tuple(),
"format_string": "s",
"description": "Level shift:",
"help_text": "The amount to shift the occupied orbitals down.",
},
"level shift convergence": {
"default": 0.01,
"kind": "float",
"default_units": "",
"enumeration": tuple(),
"format_string": "s",
"description": "Stop when converged to:",
"help_text": "Convergence level to stop level shifting.",
},
"use soscf": {
"default": "no",
"kind": "boolean",
"default_units": "",
"enumeration": ("yes", "no"),
"format_string": "s",
"description": "Use second order SCF:",
"help_text": ("Whether to use the second order SCF to help convergence."),
},
"soscf starting convergence": {
"default": 0.01,
"kind": "float",
"default_units": "",
"enumeration": tuple(),
"format_string": "s",
"description": "Start when converged to:",
"help_text": "Convergence level to start second order SCF.",
},
"soscf convergence": {
"default": 0.001,
"kind": "float",
"default_units": "",
"enumeration": tuple(),
"format_string": "s",
"description": "Microiteration convergence:",
"help_text": "Convergence level for SOSCF microiterations.",
},
"soscf max iterations": {
"default": 5,
"kind": "integer",
"default_units": "",
"enumeration": tuple(),
"format_string": "s",
"description": "Maximum microiterations:",
"help_text": "Maximum number of SOSCF microiterations.",
},
"soscf print iterations": {
"default": "no",
"kind": "boolean",
"default_units": "",
"enumeration": ("yes", "no"),
"format_string": "s",
"description": "Print microiterations:",
"help_text": "Print information about the SOSCF microiterations.",
},
"density convergence": {
"default": "default",
"kind": "float",
"default_units": "",
"enumeration": ("default",),
"format_string": "s",
"description": "Density convergence criterion:",
"help_text": (
"Criterion for convergence of the density, default 10^-6 for "
"SCF, 10^-8 optimization."
),
},
"energy convergence": {
"default": "default",
"kind": "float",
"default_units": "",
"enumeration": ("default",),
"format_string": "s",
"description": "Energy convergence criterion:",
"help_text": (
"Criterion for convergence of the energy, default 10^-6 for "
"SCF, 10^-8 optimization."
),
},
"convergence error": {
"default": "yes",
"kind": "boolean",
"default_units": "",
"enumeration": ("yes", "no"),
"format_string": "s",
"description": "Error if not converged:",
"help_text": "Whether to throw an error if not converged.",
},
"maximum iterations": {
"default": 100,
"kind": "integer",
"default_units": "",
"enumeration": tuple(),
"format_string": "s",
"description": "Maximum iterations:",
"help_text": "Maximum number of SCF iterations.",
},
"freeze-cores": {
"default": "yes",
"kind": "enumeration",
"default_units": "",
"enumeration": ("yes", "no"),
"format_string": "s",
"description": "Freeze core orbitals:",
"help_text": (
"Whether to freeze the core orbitals in correlated " "methods"
),
},
"stability analysis": {
"default": "no",
"kind": "boolean",
"default_units": "",
"enumeration": ("yes", "no"),
"format_string": "s",
"description": "Do stability analysis:",
"help_text": ("Analyze the stability of the SCF/DFT wavefunction."),
},
"results": {
"default": {},
"kind": "dictionary",
"default_units": "",
"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": "",
"enumeration": ("yes", "no"),
"format_string": "",
"description": "Create tables as needed:",
"help_text": (
"Whether to create tables as needed for "
"results being saved into tables."
),
},
}
output = {
"density": {
"default": "no",
"kind": "boolean",
"default_units": "",
"enumeration": ("yes", "no"),
"format_string": "",
"description": "Plot total density:",
"help_text": "Whether to plot the total charge density.",
},
"orbitals": {
"default": "no",
"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.",
},
}
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,
)
