Wavefunction

class psi4.core.Wavefunction

Bases: pybind11_builtins.pybind11_object

docstring

Methods Summary

Ca(self)	Returns the Alpha Orbitals.
Ca_subset(self, arg0, arg1)	Returns the requested Alpha Orbital subset.
Cb(self)	Returns the Beta Orbitals.
Cb_subset(self, arg0, arg1)	Returns the requested Beta Orbital subset.
Da(self)	Returns the Alpha Density Matrix.
Da_subset(self, arg0)	Returns the requested Alpha Density subset.
Db(self)	Returns the Beta Density Matrix.
Db_subset(self, arg0)	Returns the requested Beta Density subset.
Fa(self)	Returns the Alpha Fock Matrix.
Fb(self)	Returns the Beta Fock Matrix.
H(self)	Returns the ‘Core’ Matrix (Potential + Kinetic) Integrals.
S(self)	Returns the One-electron Overlap Matrix.
X(self)	Returns the Lagrangian Matrix.
alpha_orbital_space(self, arg0, arg1, arg2)	docstring
aotoso(self)	Returns the Atomic Orbital to Symmetry Orbital transformer.
arrays(self)	Returns the map of all internal arrays.
atomic_point_charges(self)	Returns the set atomic point charges.
basis_projection(self, arg0, arg1, arg2, arg3)	Projects a orbital matrix from one basis to another.
basisset(self)	Returns the current orbital basis.
beta_orbital_space(self, arg0, arg1, arg2)	docstring
build(mol[, basis])
c1_deep_copy(self, basis)	Returns a new wavefunction with internal data converted to C_1 symmetry, using pre-c1-constructed BasisSet *basis
compute_energy(self)	Computes the energy of the Wavefunction.
compute_gradient(self)	Computes the gradient of the Wavefunction
compute_hessian(self)	Computes the Hessian of the Wavefunction.
deep_copy(self, arg0)	Deep copies the internal data.
doccpi(self)	Returns the number of doubly occupied orbitals per irrep.
energy(self)	Returns the Wavefunctions energy.
epsilon_a(self)	Returns the Alpha Eigenvalues.
epsilon_a_subset(self, arg0, arg1)	Returns the requested Alpha Eigenvalues subset.
epsilon_b(self)	Returns the Beta Eigenvalues.
epsilon_b_subset(self, arg0, arg1)	Returns the requested Beta Eigenvalues subset.
esp_at_nuclei(self)	returns electrostatic potentials at nuclei
force_doccpi(self, arg0)	Specialized expert use only.
force_soccpi(self, arg0)	Specialized expert use only.
frequencies(self)	Returns the frequencies of the Hessian.
frzcpi(self)	Returns the number of frozen core orbitals per irrep.
frzvpi(self)	Returns the number of frozen virtual orbitals per irrep.
get_array(self, arg0)	Sets the requested internal array.
get_basisset(self, arg0)	Returns the requested auxiliary basis.
get_dipole_field_strength(self)	Returns a vector of length 3, containing the x,y, and z dipole field strengths.
get_print(self)	Get the print level of the Wavefunction.
get_variable(self, arg0)	Returns the requested internal variable.
gradient(self)	Returns the Wavefunctions gradient.
hessian(self)	Returns the Wavefunctions Hessian.
mo_extents(self)	returns the wavefunction’s electronic orbital extents.
molecule(self)	Returns the Wavefunctions molecule.
nalpha(self)	Number of Alpha electrons.
nalphapi(self)	Returns the number of alpha orbitals per irrep.
name(self)	The level of theory this wavefunction corresponds to.
nbeta(self)	Number of Beta electrons.
nbetapi(self)	Returns the number of beta orbitals per irrep.
nfrzc(self)	Number of frozen core electrons.
nirrep(self)	Number of irreps in the system.
nmo(self)	Number of molecule orbitals.
nmopi(self)	Returns the number of molecular orbitals per irrep.
no_occupations(self)	returns the natural orbital occupations on the wavefunction.
nso(self)	Number of symmetry orbitals.
nsopi(self)	Returns the number of symmetry orbitals per irrep.
reference_wavefunction(self)	Returns the reference wavefunction.
same_a_b_dens(self)	Returns true if the alpha and beta densities are the same.
same_a_b_orbs(self)	Returns true if the alpha and beta orbitals are the same.
set_array(self, arg0, arg1)	Returns the requested internal array.
set_basisset(self, arg0, arg1)	Sets the requested auxiliary basis.
set_external_potential(self, arg0)	Sets the requested external potential.
set_frequencies(self, arg0)	Sets the frequencies of the Hessian.
set_gradient(self, arg0)	Sets the Wavefunctions gradient.
set_hessian(self, arg0)	Sets the Wavefunctions Hessian.
set_name(self, arg0)	Sets the level of theory this wavefunction corresponds to.
set_print(self, arg0)	Sets the print level of the Wavefunction.
set_reference_wavefunction(self, arg0)	docstring
set_variable(self, arg0, arg1)	Sets the requested internal variable.
shallow_copy(self, arg0)	Copies the pointers to the internal data.
sobasisset(self)	Returns the symmetry orbitals basis.
soccpi(self)	Returns the number of singly occupied orbitals per irrep.
variables(self)	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)

c1_deep_copy(self: psi4.core.Wavefunction, basis: psi4.core.BasisSet) → psi4.core.Wavefunction

Returns a new wavefunction with internal data converted to C_1 symmetry, using pre-c1-constructed BasisSet *basis

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.

esp_at_nuclei(self: psi4.core.Wavefunction) → psi4.core.Vector

returns electrostatic potentials at nuclei

force_doccpi(self: psi4.core.Wavefunction, arg0: psi4.core.Dimension) → None

Specialized expert use only. Sets the number of doubly occupied oribtals per irrep. Note that this results in inconsistent Wavefunction objects for SCF, so caution is advised.

force_soccpi(self: psi4.core.Wavefunction, arg0: psi4.core.Dimension) → None

Specialized expert use only. Sets the number of singly occupied oribtals per irrep. Note that this results in inconsistent Wavefunction objects for SCF, so caution is advised.

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_dipole_field_strength(self: psi4.core.Wavefunction) → List[float[3]]

Returns a vector of length 3, containing the x,y, and z dipole field strengths.

get_print(self: psi4.core.Wavefunction) → int

Get the print level of the Wavefunction.

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.

mo_extents(self: psi4.core.Wavefunction) → List[psi4.core.Vector]

returns the wavefunction’s electronic orbital extents.

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.

no_occupations(self: psi4.core.Wavefunction) → List[List[Tuple[float, int, int]]]

returns the natural orbital occupations on 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.

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

Returns the reference wavefunction.

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_external_potential(self: psi4.core.Wavefunction, arg0: psi4.core.ExternalPotential) → None

Sets the requested external potential.

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_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)

c1_deep_copy(self: psi4.core.Wavefunction, basis: psi4.core.BasisSet) → psi4.core.Wavefunction

Returns a new wavefunction with internal data converted to C_1 symmetry, using pre-c1-constructed BasisSet *basis

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.

esp_at_nuclei(self: psi4.core.Wavefunction) → psi4.core.Vector

returns electrostatic potentials at nuclei

force_doccpi(self: psi4.core.Wavefunction, arg0: psi4.core.Dimension) → None

Specialized expert use only. Sets the number of doubly occupied oribtals per irrep. Note that this results in inconsistent Wavefunction objects for SCF, so caution is advised.

force_soccpi(self: psi4.core.Wavefunction, arg0: psi4.core.Dimension) → None

Specialized expert use only. Sets the number of singly occupied oribtals per irrep. Note that this results in inconsistent Wavefunction objects for SCF, so caution is advised.

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_dipole_field_strength(self: psi4.core.Wavefunction) → List[float[3]]

Returns a vector of length 3, containing the x,y, and z dipole field strengths.

get_print(self: psi4.core.Wavefunction) → int

Get the print level of the Wavefunction.

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.

mo_extents(self: psi4.core.Wavefunction) → List[psi4.core.Vector]

returns the wavefunction’s electronic orbital extents.

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.

no_occupations(self: psi4.core.Wavefunction) → List[List[Tuple[float, int, int]]]

returns the natural orbital occupations on 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.

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

Returns the reference wavefunction.

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_external_potential(self: psi4.core.Wavefunction, arg0: psi4.core.ExternalPotential) → None

Sets the requested external potential.

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_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.