Dispersion

class psi4.core.Dispersion

Bases: pybind11_builtins.pybind11_object

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Methods Summary

a1(self) docstring
a2(self) docstring
bibtex(self) Get the BibTeX key for the literature reference.
build(type, s6, alpha6, sr6) Initialize instance capable of computing a dispersion correction of type
citation(self) docstring
compute_energy(self, arg0) docstring
compute_gradient(self, arg0) docstring
compute_hessian(self, arg0) docstring
d(self) docstring
description(self) docstring
name(self) docstring
print_energy(self, arg0) docstring
print_gradient(self, arg0) docstring
print_hessian(self, arg0) docstring
print_out(self) docstring
s6(self) docstring
s8(self) docstring
set_bibtex(self, arg0) Set the BibTeX key for the literature reference.
set_citation(self, arg0) docstring
set_description(self, arg0) docstring
set_name(self, arg0) docstring
sr6(self) docstring

Methods Documentation

a1(self: psi4.core.Dispersion) → float

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a2(self: psi4.core.Dispersion) → float

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bibtex(self: psi4.core.Dispersion) → str

Get the BibTeX key for the literature reference.

static build(type: str, s6: float = 0.0, alpha6: float = 0.0, sr6: float = 0.0) → psi4.core.Dispersion

Initialize instance capable of computing a dispersion correction of type

citation(self: psi4.core.Dispersion) → str

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compute_energy(self: psi4.core.Dispersion, arg0: psi4.core.Molecule) → float

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compute_gradient(self: psi4.core.Dispersion, arg0: psi4.core.Molecule) → psi4.core.Matrix

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compute_hessian(self: psi4.core.Dispersion, arg0: psi4.core.Molecule) → psi4.core.Matrix

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d(self: psi4.core.Dispersion) → float

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description(self: psi4.core.Dispersion) → str

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name(self: psi4.core.Dispersion) → str

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print_energy(self: psi4.core.Dispersion, arg0: psi4.core.Molecule) → str

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print_gradient(self: psi4.core.Dispersion, arg0: psi4.core.Molecule) → str

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print_hessian(self: psi4.core.Dispersion, arg0: psi4.core.Molecule) → str

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print_out(self: psi4.core.Dispersion) → None

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s6(self: psi4.core.Dispersion) → float

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s8(self: psi4.core.Dispersion) → float

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set_bibtex(self: psi4.core.Dispersion, arg0: str) → None

Set the BibTeX key for the literature reference.

set_citation(self: psi4.core.Dispersion, arg0: str) → None

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set_description(self: psi4.core.Dispersion, arg0: str) → None

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set_name(self: psi4.core.Dispersion, arg0: str) → None

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sr6(self: psi4.core.Dispersion) → float

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a1(self: psi4.core.Dispersion) → float

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a2(self: psi4.core.Dispersion) → float

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bibtex(self: psi4.core.Dispersion) → str

Get the BibTeX key for the literature reference.

static build(type: str, s6: float = 0.0, alpha6: float = 0.0, sr6: float = 0.0) → psi4.core.Dispersion

Initialize instance capable of computing a dispersion correction of type

citation(self: psi4.core.Dispersion) → str

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compute_energy(self: psi4.core.Dispersion, arg0: psi4.core.Molecule) → float

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compute_gradient(self: psi4.core.Dispersion, arg0: psi4.core.Molecule) → psi4.core.Matrix

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compute_hessian(self: psi4.core.Dispersion, arg0: psi4.core.Molecule) → psi4.core.Matrix

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d(self: psi4.core.Dispersion) → float

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description(self: psi4.core.Dispersion) → str

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name(self: psi4.core.Dispersion) → str

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print_energy(self: psi4.core.Dispersion, arg0: psi4.core.Molecule) → str

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print_gradient(self: psi4.core.Dispersion, arg0: psi4.core.Molecule) → str

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print_hessian(self: psi4.core.Dispersion, arg0: psi4.core.Molecule) → str

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print_out(self: psi4.core.Dispersion) → None

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s6(self: psi4.core.Dispersion) → float

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s8(self: psi4.core.Dispersion) → float

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set_bibtex(self: psi4.core.Dispersion, arg0: str) → None

Set the BibTeX key for the literature reference.

set_citation(self: psi4.core.Dispersion, arg0: str) → None

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set_description(self: psi4.core.Dispersion, arg0: str) → None

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set_name(self: psi4.core.Dispersion, arg0: str) → None

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sr6(self: psi4.core.Dispersion) → float

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