psi4.core.Wavefunction¶

class psi4.core.Wavefunction¶

Bases: object

docstring

Methods Summary

`Ca`(...)	Returns the Alpha Orbitals.
`Ca_subset`((self: psi4.core.Wavefunction, ...)	Returns the requested Alpha Orbital subset.
`Cb`(...)	Returns the Beta Orbitals.
`Cb_subset`((self: psi4.core.Wavefunction, ...)	Returns the requested Beta Orbital subset.
`Da`(...)	Returns the Alpha Density Matrix.
`Da_subset`((self: psi4.core.Wavefunction, ...)	Returns the requested Alpha Density subset.
`Db`(...)	Returns the Beta Density Matrix.
`Db_subset`((self: psi4.core.Wavefunction, ...)	Returns the requested Beta Density subset.
`Fa`(...)	Returns the Alpha Fock Matrix.
`Fb`(...)	Returns the Beta Fock Matrix.
`H`(...)	Returns the ‘Core’ Matrix (Potential + Kinetic) Integrals.
`S`(...)	Returns the One-electron Overlap Matrix.
`X`(...)	Returns the Lagrangian Matrix.
`alpha_orbital_space`(...)	docstring
`aotoso`(...)	Returns the Atomic Orbital to Symmetry Orbital transformer.
`arrays`(...)	Returns the map of all internal arrays.
`atomic_point_charges`(...)	Returns the set atomic point charges.
`basis_projection`(...)	Projects a orbital matrix from one basis to another.
`basisset`(...)	Returns the current orbital basis.
`beta_orbital_space`(...)	docstring
`build`(mol[, basis])
`compute_energy`(...)	Computes the energy of the Wavefunction.
`compute_gradient`(...)	Computes the gradient of the Wavefunction
`compute_hessian`(...)	Computes the Hessian of the Wavefunction.
`deep_copy`((self: psi4.core.Wavefunction, ...)	Deep copies the internal data.
`doccpi`(...)	Returns the number of doubly occupied orbitals per irrep.
`energy`((self: psi4.core.Wavefunction) -> float)	Returns the Wavefunctions energy.
`epsilon_a`(...)	Returns the Alpha Eigenvalues.
`epsilon_a_subset`(...)	Returns the requested Alpha Eigenvalues subset.
`epsilon_b`(...)	Returns the Beta Eigenvalues.
`epsilon_b_subset`(...)	Returns the requested Beta Eigenvalues subset.
`frequencies`(...)	Returns the frequencies of the Hessian.
`frzcpi`(...)	Returns the number of frozen core orbitals per irrep.
`frzvpi`(...)	Returns the number of frozen virtual orbitals per irrep.
`get_array`((self: psi4.core.Wavefunction, ...)	Sets the requested internal array.
`get_basisset`((self: psi4.core.Wavefunction, ...)	Returns the requested auxiliary basis.
`get_variable`((self: psi4.core.Wavefunction, ...)	Returns the requested internal variable.
`gradient`(...)	Returns the Wavefunctions gradient.
`hessian`(...)	Returns the Wavefunctions Hessian.
`molecule`(...)	Returns the Wavefunctions molecule.
`nalpha`((self: psi4.core.Wavefunction) -> int)	Number of Alpha electrons.
`nalphapi`(...)	Returns the number of alpha orbitals per irrep.
`name`((self: psi4.core.Wavefunction) -> str)	The level of theory this wavefunction corresponds to.
`nbeta`((self: psi4.core.Wavefunction) -> int)	Number of Beta electrons.
`nbetapi`(...)	Returns the number of beta orbitals per irrep.
`nfrzc`((self: psi4.core.Wavefunction) -> int)	Number of frozen core electrons.
`nirrep`((self: psi4.core.Wavefunction) -> int)	Number of irreps in the system.
`nmo`((self: psi4.core.Wavefunction) -> int)	Number of molecule orbitals.
`nmopi`(...)	Returns the number of molecular orbitals per irrep.
`normalmodes`(...)	Returns the normal modes of the Wavefunction.
`nso`((self: psi4.core.Wavefunction) -> int)	Number of symmetry orbitals.
`nsopi`(...)	Returns the number of symmetry orbitals per irrep.
`oeprop`(...)	Returns the OEProp object associated with this wavefunction
`reference_wavefunction`(...)	docstring
`same_a_b_dens`(...)	Returns true if the alpha and beta densities are the same.
`same_a_b_orbs`(...)	Returns true if the alpha and beta orbitals are the same.
`set_array`((self: psi4.core.Wavefunction, ...)	Returns the requested internal array.
`set_basisset`((self: psi4.core.Wavefunction, ...)	Sets the requested auxiliary basis.
`set_frequencies`(...)	Sets the frequencies of the Hessian.
`set_gradient`((self: psi4.core.Wavefunction, ...)	Sets the Wavefunctions gradient.
`set_hessian`((self: psi4.core.Wavefunction, ...)	Sets the Wavefunctions Hessian.
`set_name`((self: psi4.core.Wavefunction, ...)	Sets the level of theory this wavefunction corresponds to.
`set_oeprop`((self: psi4.core.Wavefunction, ...)	Associate an OEProp object with this wavefunction
`set_print`((self: psi4.core.Wavefunction, ...)	Sets the print level of the Wavefunction.
`set_reference_wavefunction`(...)	docstring
`set_variable`((self: psi4.core.Wavefunction, ...)	Sets the requested internal variable.
`shallow_copy`((self: psi4.core.Wavefunction, ...)	Copies the pointers to the internal data.
`sobasisset`(...)	Returns the symmetry orbitals basis.
`soccpi`(...)	Returns the number of singly occupied orbitals per irrep.
`variables`(...)	Returns the map of all internal variables.

Methods Documentation

Ca(self: psi4.core.Wavefunction) → psi4.core.Matrix¶: Returns the Alpha Orbitals.

Ca_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Matrix¶: Returns the requested Alpha Orbital subset.

Cb(self: psi4.core.Wavefunction) → psi4.core.Matrix¶: Returns the Beta Orbitals.

Cb_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Matrix¶: Returns the requested Beta Orbital subset.

Da(self: psi4.core.Wavefunction) → psi4.core.Matrix¶: Returns the Alpha Density Matrix.

Da_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix¶: Returns the requested Alpha Density subset.

Db(self: psi4.core.Wavefunction) → psi4.core.Matrix¶: Returns the Beta Density Matrix.

Db_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix¶: Returns the requested Beta Density subset.

Fa(self: psi4.core.Wavefunction) → psi4.core.Matrix¶: Returns the Alpha Fock Matrix.

Fb(self: psi4.core.Wavefunction) → psi4.core.Matrix¶: Returns the Beta Fock Matrix.

H(self: psi4.core.Wavefunction) → psi4.core.Matrix¶: Returns the ‘Core’ Matrix (Potential + Kinetic) Integrals.

S(self: psi4.core.Wavefunction) → psi4.core.Matrix¶: Returns the One-electron Overlap Matrix.

X(self: psi4.core.Wavefunction) → psi4.core.Matrix¶: Returns the Lagrangian Matrix.

alpha_orbital_space(self: psi4.core.Wavefunction, arg0: str, arg1: str, arg2: str) → psi4.core.OrbitalSpace¶: docstring

aotoso(self: psi4.core.Wavefunction) → psi4.core.Matrix¶: Returns the Atomic Orbital to Symmetry Orbital transformer.

arrays(self: psi4.core.Wavefunction) → Dict[str, psi4.core.Matrix]¶: Returns the map of all internal arrays.

atomic_point_charges(self: psi4.core.Wavefunction) → psi4.core.Vector¶: Returns the set atomic point charges.

basis_projection(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix, arg1: psi4.core.Dimension, arg2: psi4.core.BasisSet, arg3: psi4.core.BasisSet) → psi4.core.Matrix¶: Projects a orbital matrix from one basis to another.

basisset(self: psi4.core.Wavefunction) → psi4.core.BasisSet¶: Returns the current orbital basis.

beta_orbital_space(self: psi4.core.Wavefunction, arg0: str, arg1: str, arg2: str) → psi4.core.OrbitalSpace¶: docstring

static build(mol, basis=None)¶

compute_energy(self: psi4.core.Wavefunction) → float¶: Computes the energy of the Wavefunction.

compute_gradient(self: psi4.core.Wavefunction) → psi4.core.Matrix¶: Computes the gradient of the Wavefunction

compute_hessian(self: psi4.core.Wavefunction) → psi4.core.Matrix¶: Computes the Hessian of the Wavefunction.

deep_copy(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None¶: Deep copies the internal data.

doccpi(self: psi4.core.Wavefunction) → psi4.core.Dimension¶: Returns the number of doubly occupied orbitals per irrep.

energy(self: psi4.core.Wavefunction) → float¶: Returns the Wavefunctions energy.

epsilon_a(self: psi4.core.Wavefunction) → psi4.core.Vector¶: Returns the Alpha Eigenvalues.

epsilon_a_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Vector¶: Returns the requested Alpha Eigenvalues subset.

epsilon_b(self: psi4.core.Wavefunction) → psi4.core.Vector¶: Returns the Beta Eigenvalues.

epsilon_b_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Vector¶: Returns the requested Beta Eigenvalues subset.

frequencies(self: psi4.core.Wavefunction) → psi4.core.Vector¶: Returns the frequencies of the Hessian.

frzcpi(self: psi4.core.Wavefunction) → psi4.core.Dimension¶: Returns the number of frozen core orbitals per irrep.

frzvpi(self: psi4.core.Wavefunction) → psi4.core.Dimension¶: Returns the number of frozen virtual orbitals per irrep.

get_array(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix¶: Sets the requested internal array.

get_basisset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.BasisSet¶: Returns the requested auxiliary basis.

get_variable(self: psi4.core.Wavefunction, arg0: str) → float¶: Returns the requested internal variable.

gradient(self: psi4.core.Wavefunction) → psi4.core.Matrix¶: Returns the Wavefunctions gradient.

hessian(self: psi4.core.Wavefunction) → psi4.core.Matrix¶: Returns the Wavefunctions Hessian.

molecule(self: psi4.core.Wavefunction) → psi4.core.Molecule¶: Returns the Wavefunctions molecule.

nalpha(self: psi4.core.Wavefunction) → int¶: Number of Alpha electrons.

nalphapi(self: psi4.core.Wavefunction) → psi4.core.Dimension¶: Returns the number of alpha orbitals per irrep.

name(self: psi4.core.Wavefunction) → str¶: The level of theory this wavefunction corresponds to.

nbeta(self: psi4.core.Wavefunction) → int¶: Number of Beta electrons.

nbetapi(self: psi4.core.Wavefunction) → psi4.core.Dimension¶: Returns the number of beta orbitals per irrep.

nfrzc(self: psi4.core.Wavefunction) → int¶: Number of frozen core electrons.

nirrep(self: psi4.core.Wavefunction) → int¶: Number of irreps in the system.

nmo(self: psi4.core.Wavefunction) → int¶: Number of molecule orbitals.

nmopi(self: psi4.core.Wavefunction) → psi4.core.Dimension¶: Returns the number of molecular orbitals per irrep.

normalmodes(self: psi4.core.Wavefunction) → psi4.core.Vector¶: Returns the normal modes of the Wavefunction.

nso(self: psi4.core.Wavefunction) → int¶: Number of symmetry orbitals.

nsopi(self: psi4.core.Wavefunction) → psi4.core.Dimension¶: Returns the number of symmetry orbitals per irrep.

oeprop(self: psi4.core.Wavefunction) → psi4.core.OEProp¶: Returns the OEProp object associated with this wavefunction

reference_wavefunction(self: psi4.core.Wavefunction) → psi4.core.Wavefunction¶: docstring

same_a_b_dens(self: psi4.core.Wavefunction) → bool¶: Returns true if the alpha and beta densities are the same.

same_a_b_orbs(self: psi4.core.Wavefunction) → bool¶: Returns true if the alpha and beta orbitals are the same.

set_array(self: psi4.core.Wavefunction, arg0: str, arg1: psi4.core.Matrix) → None¶: Returns the requested internal array.

set_basisset(self: psi4.core.Wavefunction, arg0: str, arg1: psi4.core.BasisSet) → None¶: Sets the requested auxiliary basis.

set_frequencies(self: psi4.core.Wavefunction, arg0: psi4.core.Vector) → None¶: Sets the frequencies of the Hessian.

set_gradient(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix) → None¶: Sets the Wavefunctions gradient.

set_hessian(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix) → None¶: Sets the Wavefunctions Hessian.

set_name(self: psi4.core.Wavefunction, arg0: str) → None¶: Sets the level of theory this wavefunction corresponds to.

set_oeprop(self: psi4.core.Wavefunction, arg0: psi4.core.OEProp) → None¶: Associate an OEProp object with this wavefunction

set_print(self: psi4.core.Wavefunction, arg0: int) → None¶: Sets the print level of the Wavefunction.

set_reference_wavefunction(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None¶: docstring

set_variable(self: psi4.core.Wavefunction, arg0: str, arg1: float) → None¶: Sets the requested internal variable.

shallow_copy(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None¶: Copies the pointers to the internal data.

sobasisset(self: psi4.core.Wavefunction) → psi4.core.SOBasisSet¶: Returns the symmetry orbitals basis.

soccpi(self: psi4.core.Wavefunction) → psi4.core.Dimension¶: Returns the number of singly occupied orbitals per irrep.

variables(self: psi4.core.Wavefunction) → Dict[str, float]¶: Returns the map of all internal variables.

Ca(self: psi4.core.Wavefunction) → psi4.core.Matrix: Returns the Alpha Orbitals.

Ca_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Matrix: Returns the requested Alpha Orbital subset.

Cb(self: psi4.core.Wavefunction) → psi4.core.Matrix: Returns the Beta Orbitals.

Cb_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Matrix: Returns the requested Beta Orbital subset.

Da(self: psi4.core.Wavefunction) → psi4.core.Matrix: Returns the Alpha Density Matrix.

Da_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix: Returns the requested Alpha Density subset.

Db(self: psi4.core.Wavefunction) → psi4.core.Matrix: Returns the Beta Density Matrix.

Db_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix: Returns the requested Beta Density subset.

Fa(self: psi4.core.Wavefunction) → psi4.core.Matrix: Returns the Alpha Fock Matrix.

Fb(self: psi4.core.Wavefunction) → psi4.core.Matrix: Returns the Beta Fock Matrix.

H(self: psi4.core.Wavefunction) → psi4.core.Matrix: Returns the ‘Core’ Matrix (Potential + Kinetic) Integrals.

S(self: psi4.core.Wavefunction) → psi4.core.Matrix: Returns the One-electron Overlap Matrix.

X(self: psi4.core.Wavefunction) → psi4.core.Matrix: Returns the Lagrangian Matrix.

alpha_orbital_space(self: psi4.core.Wavefunction, arg0: str, arg1: str, arg2: str) → psi4.core.OrbitalSpace: docstring

aotoso(self: psi4.core.Wavefunction) → psi4.core.Matrix: Returns the Atomic Orbital to Symmetry Orbital transformer.

arrays(self: psi4.core.Wavefunction) → Dict[str, psi4.core.Matrix]: Returns the map of all internal arrays.

atomic_point_charges(self: psi4.core.Wavefunction) → psi4.core.Vector: Returns the set atomic point charges.

basis_projection(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix, arg1: psi4.core.Dimension, arg2: psi4.core.BasisSet, arg3: psi4.core.BasisSet) → psi4.core.Matrix: Projects a orbital matrix from one basis to another.

basisset(self: psi4.core.Wavefunction) → psi4.core.BasisSet: Returns the current orbital basis.

beta_orbital_space(self: psi4.core.Wavefunction, arg0: str, arg1: str, arg2: str) → psi4.core.OrbitalSpace: docstring

static build(mol, basis=None)

compute_energy(self: psi4.core.Wavefunction) → float: Computes the energy of the Wavefunction.

compute_gradient(self: psi4.core.Wavefunction) → psi4.core.Matrix: Computes the gradient of the Wavefunction

compute_hessian(self: psi4.core.Wavefunction) → psi4.core.Matrix: Computes the Hessian of the Wavefunction.

deep_copy(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None: Deep copies the internal data.

doccpi(self: psi4.core.Wavefunction) → psi4.core.Dimension: Returns the number of doubly occupied orbitals per irrep.

energy(self: psi4.core.Wavefunction) → float: Returns the Wavefunctions energy.

epsilon_a(self: psi4.core.Wavefunction) → psi4.core.Vector: Returns the Alpha Eigenvalues.

epsilon_a_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Vector: Returns the requested Alpha Eigenvalues subset.

epsilon_b(self: psi4.core.Wavefunction) → psi4.core.Vector: Returns the Beta Eigenvalues.

epsilon_b_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Vector: Returns the requested Beta Eigenvalues subset.

frequencies(self: psi4.core.Wavefunction) → psi4.core.Vector: Returns the frequencies of the Hessian.

frzcpi(self: psi4.core.Wavefunction) → psi4.core.Dimension: Returns the number of frozen core orbitals per irrep.

frzvpi(self: psi4.core.Wavefunction) → psi4.core.Dimension: Returns the number of frozen virtual orbitals per irrep.

get_array(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix: Sets the requested internal array.

get_basisset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.BasisSet: Returns the requested auxiliary basis.

get_variable(self: psi4.core.Wavefunction, arg0: str) → float: Returns the requested internal variable.

gradient(self: psi4.core.Wavefunction) → psi4.core.Matrix: Returns the Wavefunctions gradient.

hessian(self: psi4.core.Wavefunction) → psi4.core.Matrix: Returns the Wavefunctions Hessian.

molecule(self: psi4.core.Wavefunction) → psi4.core.Molecule: Returns the Wavefunctions molecule.

nalpha(self: psi4.core.Wavefunction) → int: Number of Alpha electrons.

nalphapi(self: psi4.core.Wavefunction) → psi4.core.Dimension: Returns the number of alpha orbitals per irrep.

name(self: psi4.core.Wavefunction) → str: The level of theory this wavefunction corresponds to.

nbeta(self: psi4.core.Wavefunction) → int: Number of Beta electrons.

nbetapi(self: psi4.core.Wavefunction) → psi4.core.Dimension: Returns the number of beta orbitals per irrep.

nfrzc(self: psi4.core.Wavefunction) → int: Number of frozen core electrons.

nirrep(self: psi4.core.Wavefunction) → int: Number of irreps in the system.

nmo(self: psi4.core.Wavefunction) → int: Number of molecule orbitals.

nmopi(self: psi4.core.Wavefunction) → psi4.core.Dimension: Returns the number of molecular orbitals per irrep.

normalmodes(self: psi4.core.Wavefunction) → psi4.core.Vector: Returns the normal modes of the Wavefunction.

nso(self: psi4.core.Wavefunction) → int: Number of symmetry orbitals.

nsopi(self: psi4.core.Wavefunction) → psi4.core.Dimension: Returns the number of symmetry orbitals per irrep.

oeprop(self: psi4.core.Wavefunction) → psi4.core.OEProp: Returns the OEProp object associated with this wavefunction

reference_wavefunction(self: psi4.core.Wavefunction) → psi4.core.Wavefunction: docstring

same_a_b_dens(self: psi4.core.Wavefunction) → bool: Returns true if the alpha and beta densities are the same.

same_a_b_orbs(self: psi4.core.Wavefunction) → bool: Returns true if the alpha and beta orbitals are the same.

set_array(self: psi4.core.Wavefunction, arg0: str, arg1: psi4.core.Matrix) → None: Returns the requested internal array.

set_basisset(self: psi4.core.Wavefunction, arg0: str, arg1: psi4.core.BasisSet) → None: Sets the requested auxiliary basis.

set_frequencies(self: psi4.core.Wavefunction, arg0: psi4.core.Vector) → None: Sets the frequencies of the Hessian.

set_gradient(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix) → None: Sets the Wavefunctions gradient.

set_hessian(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix) → None: Sets the Wavefunctions Hessian.

set_name(self: psi4.core.Wavefunction, arg0: str) → None: Sets the level of theory this wavefunction corresponds to.

set_oeprop(self: psi4.core.Wavefunction, arg0: psi4.core.OEProp) → None: Associate an OEProp object with this wavefunction

set_print(self: psi4.core.Wavefunction, arg0: int) → None: Sets the print level of the Wavefunction.

set_reference_wavefunction(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None: docstring

set_variable(self: psi4.core.Wavefunction, arg0: str, arg1: float) → None: Sets the requested internal variable.

shallow_copy(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None: Copies the pointers to the internal data.

sobasisset(self: psi4.core.Wavefunction) → psi4.core.SOBasisSet: Returns the symmetry orbitals basis.

soccpi(self: psi4.core.Wavefunction) → psi4.core.Dimension: Returns the number of singly occupied orbitals per irrep.

variables(self: psi4.core.Wavefunction) → Dict[str, float]: Returns the map of all internal variables.