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.
`Fa_subset`(self, arg0)	Returns the Alpha Fock Matrix in the requested basis (AO,SO).
`Fb`(self)	Returns the Beta Fock Matrix.
`Fb_subset`(self, arg0)	Returns the Beta Fock Matrix in the requested basis (AO,SO).
`H`(self)	Returns the ‘Core’ Matrix (Potential + Kinetic) Integrals.
`PCM_enabled`(self)	Whether running a PCM calculation
`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.
`array_variable`(self, arg0)	Returns copy of the requested (case-insensitive) Matrix QC variable.
`array_variables`(self)	Returns the dictionary of all Matrix QC variables.
`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.
`del_array_variable`(self, arg0)	Removes the requested (case-insensitive) Matrix QC variable.
`del_scalar_variable`(self, arg0)	Removes the requested (case-insensitive) double QC variable.
`del_variable`(key)
`density_fitted`(self)	Returns whether this wavefunction was obtained using density fitting or not.
`doccpi`(self)	Returns the number of doubly occupied orbitals per irrep.
`efzc`(self)	Returns the frozen-core energy
`energy`(self)	Returns the Wavefunction’s 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`()
`from_file`(wfn_data)	Summary
`frzcpi`(self)	Returns the number of frozen core orbitals per irrep.
`frzvpi`(self)	Returns the number of frozen virtual orbitals per irrep.
`get_array`(key)
`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_scratch_filename`(filenumber)	Given a wavefunction and a scratch file number, canonicalizes the name so that files can be consistently written and read
`get_variable`(key)
`gradient`(self)	Returns the Wavefunction’s gradient.
`has_array_variable`(self, arg0)	Is the Matrix QC variable (case-insensitive) set?
`has_scalar_variable`(self, arg0)	Is the double QC variable (case-insensitive) set?
`has_variable`(key)
`hessian`(self)	Returns the Wavefunction’s Hessian.
`legacy_frequencies`()
`mo_extents`(self)	returns the wavefunction’s electronic orbital extents.
`molecule`(self)	Returns the Wavefunction’s 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.
`scalar_variable`(self, arg0)	Returns the requested (case-insensitive) double QC variable.
`scalar_variables`(self)	Returns the dictionary of all double QC variables.
`set_array`(key, val)
`set_array_variable`(self, arg0, arg1)	Sets the requested (case-insensitive) Matrix QC variable.
`set_basisset`(self, arg0, arg1)	Sets the requested auxiliary basis.
`set_energy`(self, arg0)	Sets the Wavefunction’s energy.
`set_external_potential`(self, arg0)	Sets the requested external potential.
`set_frequencies`(val)
`set_gradient`(self, arg0)	Sets the Wavefunction’s gradient.
`set_hessian`(self, arg0)	Sets the Wavefunction’s Hessian.
`set_legacy_frequencies`(self, arg0)	Sets the frequencies of the 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_scalar_variable`(self, arg0, arg1)	Sets the requested (case-insensitive) double QC variable.
`set_variable`(key, val)
`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.
`to_file`([filename])	Converts a Wavefunction object to a base class
`variable`(key)
`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.

Fa_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix¶: Returns the Alpha Fock Matrix in the requested basis (AO,SO).

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

Fb_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix¶: Returns the Beta Fock Matrix in the requested basis (AO,SO).

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

PCM_enabled(self: psi4.core.Wavefunction) → bool¶: Whether running a PCM calculation

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.

array_variable(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix¶: Returns copy of the requested (case-insensitive) Matrix QC variable.

array_variables(self: psi4.core.Wavefunction) → Dict[str, psi4.core.Matrix]¶: Returns the dictionary of all Matrix QC variables.

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.

del_array_variable(self: psi4.core.Wavefunction, arg0: str) → int¶: Removes the requested (case-insensitive) Matrix QC variable.

del_scalar_variable(self: psi4.core.Wavefunction, arg0: str) → int¶: Removes the requested (case-insensitive) double QC variable.

del_variable(key)¶

density_fitted(self: psi4.core.Wavefunction) → bool¶: Returns whether this wavefunction was obtained using density fitting or not.

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

efzc(self: psi4.core.Wavefunction) → float¶: Returns the frozen-core energy

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

static from_file(wfn_data)¶

Summary

Parameters:	wfn_data (str or dict) – If a str reads a Wavefunction from a disk otherwise, assumes the data is passed in.
Returns:	A deserialized Wavefunction object
Return type:	Wavefunction

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(key)¶

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_scratch_filename(filenumber)¶: Given a wavefunction and a scratch file number, canonicalizes the name so that files can be consistently written and read

get_variable(key)¶

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

has_array_variable(self: psi4.core.Wavefunction, arg0: str) → bool¶: Is the Matrix QC variable (case-insensitive) set?

has_scalar_variable(self: psi4.core.Wavefunction, arg0: str) → bool¶: Is the double QC variable (case-insensitive) set?

has_variable(key)¶

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

legacy_frequencies()¶

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 Wavefunction’s 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.

scalar_variable(self: psi4.core.Wavefunction, arg0: str) → float¶: Returns the requested (case-insensitive) double QC variable.

scalar_variables(self: psi4.core.Wavefunction) → Dict[str, float]¶: Returns the dictionary of all double QC variables.

set_array(key, val)¶

set_array_variable(self: psi4.core.Wavefunction, arg0: str, arg1: psi4.core.Matrix) → None¶: Sets the requested (case-insensitive) Matrix QC variable.

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

set_energy(self: psi4.core.Wavefunction, arg0: float) → None¶: Sets the Wavefunction’s energy.

set_external_potential(self: psi4.core.Wavefunction, arg0: psi4.core.ExternalPotential) → None¶: Sets the requested external potential.

set_frequencies(val)¶

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

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

set_legacy_frequencies(self: psi4.core.Wavefunction, arg0: psi4.core.Vector) → None¶: Sets the frequencies of the 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_scalar_variable(self: psi4.core.Wavefunction, arg0: str, arg1: float) → None¶: Sets the requested (case-insensitive) double QC variable.

set_variable(key, val)¶

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.

to_file(filename=None)¶

Converts a Wavefunction object to a base class

Parameters:	wfn (Wavefunction) – A Wavefunction or inherited class filename (None, optional) – An optional filename to write the data to
Returns:	A dictionary and NumPy representation of the Wavefunction.
Return type:	dict

variable(key)¶

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.

Fa_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix: Returns the Alpha Fock Matrix in the requested basis (AO,SO).

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

Fb_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix: Returns the Beta Fock Matrix in the requested basis (AO,SO).

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

PCM_enabled(self: psi4.core.Wavefunction) → bool: Whether running a PCM calculation

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.

array_variable(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix: Returns copy of the requested (case-insensitive) Matrix QC variable.

array_variables(self: psi4.core.Wavefunction) → Dict[str, psi4.core.Matrix]: Returns the dictionary of all Matrix QC variables.

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.

del_array_variable(self: psi4.core.Wavefunction, arg0: str) → int: Removes the requested (case-insensitive) Matrix QC variable.

del_scalar_variable(self: psi4.core.Wavefunction, arg0: str) → int: Removes the requested (case-insensitive) double QC variable.

del_variable(key)

density_fitted(self: psi4.core.Wavefunction) → bool: Returns whether this wavefunction was obtained using density fitting or not.

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

efzc(self: psi4.core.Wavefunction) → float: Returns the frozen-core energy

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

static from_file(wfn_data)

Summary

Parameters:	wfn_data (str or dict) – If a str reads a Wavefunction from a disk otherwise, assumes the data is passed in.
Returns:	A deserialized Wavefunction object
Return type:	Wavefunction

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(key)

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_scratch_filename(filenumber): Given a wavefunction and a scratch file number, canonicalizes the name so that files can be consistently written and read

get_variable(key)

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

has_array_variable(self: psi4.core.Wavefunction, arg0: str) → bool: Is the Matrix QC variable (case-insensitive) set?

has_scalar_variable(self: psi4.core.Wavefunction, arg0: str) → bool: Is the double QC variable (case-insensitive) set?

has_variable(key)

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

legacy_frequencies()

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 Wavefunction’s 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.

scalar_variable(self: psi4.core.Wavefunction, arg0: str) → float: Returns the requested (case-insensitive) double QC variable.

scalar_variables(self: psi4.core.Wavefunction) → Dict[str, float]: Returns the dictionary of all double QC variables.

set_array(key, val)

set_array_variable(self: psi4.core.Wavefunction, arg0: str, arg1: psi4.core.Matrix) → None: Sets the requested (case-insensitive) Matrix QC variable.

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

set_energy(self: psi4.core.Wavefunction, arg0: float) → None: Sets the Wavefunction’s energy.

set_external_potential(self: psi4.core.Wavefunction, arg0: psi4.core.ExternalPotential) → None: Sets the requested external potential.

set_frequencies(val)

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

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

set_legacy_frequencies(self: psi4.core.Wavefunction, arg0: psi4.core.Vector) → None: Sets the frequencies of the 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_scalar_variable(self: psi4.core.Wavefunction, arg0: str, arg1: float) → None: Sets the requested (case-insensitive) double QC variable.

set_variable(key, val)

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.

to_file(filename=None)

Converts a Wavefunction object to a base class

Parameters:	wfn (Wavefunction) – A Wavefunction or inherited class filename (None, optional) – An optional filename to write the data to
Returns:	A dictionary and NumPy representation of the Wavefunction.
Return type:	dict

variable(key)

variables()