Dispersion

class psi4.core.Dispersion

Bases: pybind11_builtins.pybind11_object

docstring

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

docstring

a2(self: psi4.core.Dispersion) float

docstring

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

docstring

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

docstring

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

docstring

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

docstring

d(self: psi4.core.Dispersion) float

docstring

description(self: psi4.core.Dispersion) str

docstring

name(self: psi4.core.Dispersion) str

docstring

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

docstring

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

docstring

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

docstring

print_out(self: psi4.core.Dispersion) None

docstring

s6(self: psi4.core.Dispersion) float

docstring

s8(self: psi4.core.Dispersion) float

docstring

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

docstring

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

docstring

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

docstring

sr6(self: psi4.core.Dispersion) float

docstring