Dispersion¶
- class psi4.core.Dispersion¶
Bases:
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 ¶
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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 ¶
docstring
- 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 ¶
docstring
- 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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