CCWavefunction¶

class psi4.core.CCWavefunction¶

Bases: psi4.core.Wavefunction

Specialized Wavefunction used by the ccenergy, cceom, ccgradient, etc. modules.

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`()
`alpha_orbital_space`(self, id, basis, subset)	Creates OrbitalSpace with information about the requested alpha orbital space.
`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`()	Deprecated since version 1.4.
`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 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_potential_variable`(self, arg0)	Removes the requested (case-insensitive) ExternalPotential QC variable.
`del_scalar_variable`(self, arg0)	Removes the requested (case-insensitive) double QC variable.
`del_variable`(key)	Removes scalar or array QCVariable key from cls if present.
`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
`external_pot`(self)	Gets the requested external potential.
`force_doccpi`(self, arg0)	Specialized expert use only.
`force_soccpi`(self, arg0)	Specialized expert use only.
`frequencies`()
`from_file`(wfn_data)	Build Wavefunction from data.
`frzcpi`(self)	Returns the number of frozen core orbitals per irrep.
`frzvpi`(self)	Returns the number of frozen virtual orbitals per irrep.
`get_amplitudes`(self)	Get dict of converged T amplitudes.
`get_array`(key)	Deprecated since version 1.4.
`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)	Deprecated since version 1.4.
`gradient`(self)	Returns the Wavefunction’s gradient.
`has_array_variable`(self, arg0)	Is the Matrix QC variable (case-insensitive) set?
`has_potential_variable`(self, arg0)	Is the ExternalPotential QC variable (case-insensitive) set? (This function is provisional and might be removed in the future.)
`has_scalar_variable`(self, arg0)	Is the double QC variable (case-insensitive) set?
`has_variable`(key)	Whether scalar or array QCVariable key has been set on self `psi4.core.Wavefunction`.
`hessian`(self)	Returns the Wavefunction’s Hessian.
`lagrangian`(self)	Returns the Lagrangian Matrix.
`legacy_frequencies`()	Deprecated since version 1.4.
`mintshelper`(self)	Returns the current MintsHelper object.
`mo_extents`(self)	returns the wavefunction’s electronic orbital extents.
`module`(self)	Name of the last/highest level of theory module (internal or external) touching the wavefunction.
`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.
`potential_variable`(self, key)	Returns copy of the requested (case-insensitive) ExternalPotential QC variable key.
`potential_variables`(self)	Returns the dictionary of all ExternalPotential QC variables.
`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)	Deprecated since version 1.4.
`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)	Deprecated since version 1.4.
`set_gradient`(self, arg0)	Sets the Wavefunction’s gradient.
`set_hessian`(self, arg0)	Sets the Wavefunction’s Hessian.
`set_lagrangian`(self, arg0)	Sets the orbital Lagrangian matrix.
`set_legacy_frequencies`(self, arg0)	Sets the frequencies of the Hessian.
`set_module`(self, module)	Sets name of the last/highest level of theory module (internal or external) touching the wavefunction.
`set_name`(self, arg0)	Sets the level of theory this wavefunction corresponds to.
`set_potential_variable`(self, arg0, arg1)	Sets the requested (case-insensitive) ExternalPotential QC variable.
`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)	Sets scalar or array QCVariable key to val on cls.
`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)	Return copy of scalar or array QCVariable key from self `psi4.core.Wavefunction`.
`variables`([include_deprecated_keys])	Return all scalar or array QCVariables from cls.
`write_molden`([filename, do_virtual, use_natural])	Function to write wavefunction information in wfn to filename in molden format.
`write_nbo`(name)

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.

Parameters

basis (str) – {‘SO’, AO’} Should the subset be of symmetry orbitals or atomic orbitals?
subset (str) – {‘ALL’, ‘ACTIVE’, ‘FROZEN’, ‘OCC’, ‘VIR’, ‘FROZEN_OCC’, ‘ACTIVE_OCC’, ‘ACTIVE_VIR’, ‘FROZEN_VIR’} Which subspace of orbitals should be returned?

Returns

A Pitzer-ordered matrix of the orbitals, (# basis functions, # orbitals in the subset). Pitzer-ordering is with respect to c1 symmetry if basis is AO.

Return type

Matrix

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.

Parameters

basis (str) – {‘SO’, ‘AO’} Should the subset be of symmetry orbitals or atomic orbitals?
subset (str) – {‘ALL’, ‘ACTIVE’, ‘FROZEN’, ‘OCC’, ‘VIR’, ‘FROZEN_OCC’, ‘ACTIVE_OCC’, ‘ACTIVE_VIR’, ‘FROZEN_VIR’} Which subspace of orbitals should be returned?

Returns

A Pitzer-ordered matrix of the orbitals, (# basis functions, # orbitals in the subset). Pitzer-ordering is with respect to c1 symmetry if basis is AO.

Return type

Matrix

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()¶

alpha_orbital_space(self: psi4.core.Wavefunction, id: str, basis: str, subset: str) → psi4.core.OrbitalSpace¶

Creates OrbitalSpace with information about the requested alpha orbital space.

Parameters

id – Unique name for the orbital space.
basis – {‘SO’, ‘AO’} Should the subspace be of symmetry orbitals or atomic orbitals?
subset – {ALL, ACTIVE, FROZEN, OCC, VIR, FROZEN_OCC, ACTIVE_OCC, ACTIVE_VIR, FROZEN_VIR} Which subspace of orbitals should be returned?

Returns

Information on subset alpha orbitals.

Return type

OrbitalSpace

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()¶: Deprecated since version 1.4: Use psi4.core.Wavefunction.variables() instead.

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 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_potential_variable(self: psi4.core.Wavefunction, arg0: str) → int¶: Removes the requested (case-insensitive) ExternalPotential QC variable. (This function is provisional and might be removed in the future.)

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

del_variable(key)¶

Removes scalar or array QCVariable key from cls if present.

Return type

None

Parameters

cls (psi4.core.Wavefunction) –
key (str) –

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

external_pot(self: psi4.core.Wavefunction) → psi4.core.ExternalPotential¶: Gets the requested external potential.

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)¶

Build Wavefunction from data.

Parameters: wfn_data (Union[str, Dict, Path]) – If a dict, use data directly. Otherwise, path-like passed to numpy.load() to read from disk.
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_amplitudes(self: psi4.core.CCWavefunction) → Dict[str, psi4.core.Matrix]¶

Get dict of converged T amplitudes.

Returns

amps (dict (spacestr, SharedMatrix)) – spacestr is a description of the amplitude set using the following conventions.
- I,J,K -> alpha occupied
- i,j,k -> beta occupied
- A,B,C -> alpha virtual
- a,b,c -> beta virtual
The following entries are stored in the amps, depending on the reference type
RHF (tIA, tIjAb)
UHF (tIA, tia, tIjAb, tIJAB, tijab)
ROHF (tIA, tia, tIjAb, tIJAB, tijab)

Examples

RHF T1 diagnostic = sqrt(sum_ia (T_ia * T_ia)/nelec) >>> mol = “”” … 0 1 … Ne 0.0 0.0 0.0 … symmetry c1””” >>> e, wfn = psi4.energy(“CCSD/cc-pvdz”, return_wfn=True) >>> t1 = wfn.get_amplitudes()[‘tia’].to_array() >>> t1_diagnostic = np.sqrt(np.dot(t1.ravel(),t1.ravel())/ (2 * wfn.nalpha()) >>> t1_diagnostic == psi4.variable(“CC T1 DIAGNOSTIC”) True

Warning

Symmetry free calculations only (nirreps > 1 will cause error)

Warning

No checks that the amplitudes will fit in core. Do not use for proteins

get_array(key)¶: Deprecated since version 1.4: Use psi4.core.Wavefunction.variable() instead.

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)¶: Deprecated since version 1.4: Use psi4.core.Wavefunction.variable() instead.

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_potential_variable(self: psi4.core.Wavefunction, arg0: str) → bool¶: Is the ExternalPotential QC variable (case-insensitive) set? (This function is provisional and might be removed in the future.)

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

has_variable(key)¶

Whether scalar or array QCVariable key has been set on self psi4.core.Wavefunction.

Return type

bool

Parameters

cls (psi4.core.Wavefunction) –
key (str) –

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

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

legacy_frequencies()¶: Deprecated since version 1.4.

mintshelper(self: psi4.core.Wavefunction) → psi4.core.MintsHelper¶: Returns the current MintsHelper object.

mo_extents(self: psi4.core.Wavefunction) → List[psi4.core.Vector]¶: returns the wavefunction’s electronic orbital extents.

module(self: psi4.core.Wavefunction) → str¶: Name of the last/highest level of theory module (internal or external) touching the wavefunction.

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.

potential_variable(self: psi4.core.Wavefunction, key: str) → psi4.core.ExternalPotential¶: Returns copy of the requested (case-insensitive) ExternalPotential QC variable key. (This function is provisional and might be removed in the future.)

potential_variables(self: psi4.core.Wavefunction) → Dict[str, psi4.core.ExternalPotential]¶: Returns the dictionary of all ExternalPotential QC variables. (This function is provisional and might be removed in the future.)

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)¶: Deprecated since version 1.4: Use psi4.core.Wavefunction.set_variable() instead.

set_array_variable(self: psi4.core.Wavefunction, arg0: str, arg1: psi4.core.Matrix) → None¶: Sets the requested (case-insensitive) Matrix QC variable. Syncs with Wavefunction.gradient_ or hessian_ if CURRENT GRADIENT or HESSIAN.

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. Syncs with Wavefunction’s QC variable CURRENT ENERGY.

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

set_frequencies(val)¶: Deprecated since version 1.4.

set_gradient(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix) → None¶: Sets the Wavefunction’s gradient. Syncs with Wavefunction’s QC variable CURRENT GRADIENT.

set_hessian(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix) → None¶: Sets the Wavefunction’s Hessian. Syncs with Wavefunction’s QC variable CURRENT HESSIAN.

set_lagrangian(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix) → None¶: Sets the orbital Lagrangian matrix.

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

set_module(self: psi4.core.Wavefunction, module: str) → None¶: Sets name of the last/highest level of theory module (internal or external) touching the wavefunction.

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

set_potential_variable(self: psi4.core.Wavefunction, arg0: str, arg1: psi4.core.ExternalPotential) → None¶: Sets the requested (case-insensitive) ExternalPotential QC variable. (This function is provisional and might be removed in the future.)

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. Syncs with Wavefunction.energy_ if CURRENT ENERGY.

set_variable(key, val)¶

Sets scalar or array QCVariable key to val on cls.

Return type

None

Parameters

cls (psi4.core.Wavefunction) –
key (str) –
val (Union[psi4.core.Matrix, numpy.ndarray, float]) –

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 (Optional[str]) – An optional filename to write the data to

Returns

A dictionary and NumPy representation of the Wavefunction.

Return type

dict

variable(key)¶

Return copy of scalar or array QCVariable key from self psi4.core.Wavefunction.

Returns

Scalar variables are returned as floats. Array variables not naturally 2D (like multipoles) are returned as numpy.ndarray of natural dimensionality. Other array variables are returned as Matrix and may have an extra dimension with symmetry information.

Return type

float or numpy.ndarray or Matrix

Parameters

cls (psi4.core.Wavefunction) –
key (str) –

Example

>>> g, wfn = psi4.gradient("hf/cc-pvdz", return_wfn=True)
>>> wfn.variable("CURRENT ENERGY")
-100.00985995185668
>>> wfn.variable("CURRENT DIPOLE")
array([ 0.        ,  0.        , -0.83217802])
>>> wfn.variable("CURRENT GRADIENT")
<psi4.core.Matrix object at 0x12d884fc0>
>>> wfn.variable("CURRENT GRADIENT").np
array([[ 6.16297582e-33,  6.16297582e-33, -9.41037138e-02],
       [-6.16297582e-33, -6.16297582e-33,  9.41037138e-02]])

variables(include_deprecated_keys=False)¶

Return all scalar or array QCVariables from cls.

Return type: Dict[str, Union[float, Matrix, ndarray]]
Parameters: include_deprecated_keys (bool) –

write_molden(filename=None, do_virtual=None, use_natural=False)¶

Function to write wavefunction information in wfn to filename in molden format. Will write natural orbitals from density (MO basis) if supplied. Warning! Most post-SCF Wavefunctions do not build the density as this is often much more costly than the energy. In addition, the Wavefunction density attributes (Da and Db) return the SO density and must be transformed to the MO basis to use with this function.

New in version 0.5: wfn parameter passed explicitly

Returns

None

Parameters

filename (string) – destination file name for MOLDEN file (optional)
do_virtual (bool) – do write all the MOs to the MOLDEN file (true) or discard the unoccupied MOs, not valid for NO’s (false) (optional)
use_natural (bool) – write natural orbitals determined from density on wavefunction

Examples

Molden file with the Kohn-Sham orbitals of a DFT calculation.

>>> E, wfn = energy('b3lyp', return_wfn=True)
>>> wfn.molden('mycalc.molden')

Molden file with the natural orbitals of a CCSD computation. For correlated methods, an energy call will not compute the density. “properties” or “gradient” must be called.
```
>>> E, wfn = properties('ccsd', return_wfn=True)
>>> wfn.molden('ccsd_no.molden', use_natural=True)
```
To supply a custom density matrix, manually set the Da and Db of the wavefunction. This is used, for example, to write natural orbitals coming from a root computed by a CIWavefunction computation, e.g., detci, fci, casscf.` The first two arguments of get_opdm can be set to n, n where n => 0 selects the root to write out, provided these roots were computed, see NUM_ROOTS. The third argument controls the spin ("A", "B" or "SUM") and the final boolean option determines whether inactive orbitals are included.
```
>>> E, wfn = energy('detci', return_wfn=True)
>>> wfn.Da() = wfn.get_opdm(0, 0, "A", True)
>>> wfn.Db() = wfn.get_opdm(0, 0, "B", True)
>>> molden(wfn, 'no_root1.molden', use_natural=True)
```

write_nbo(name)¶