CIWavefunction

class psi4.core.CIWavefunction

Bases: psi4.core.Wavefunction

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Methods Summary

D_vector(self) docstring
Hd_vector(self, arg0) docstring
ci_nat_orbs(self) docstring
cleanup_ci(self) docstring
cleanup_dpd(self) docstring
compute_state_transfer(self, arg0, arg1, …) docstring
diag_h(self, arg0, arg1) docstring
form_opdm(self) docstring
form_tpdm(self) docstring
get_dimension(self, arg0) docstring
get_opdm(self, arg0, arg1, arg2, arg3) docstring
get_orbitals(self, arg0) docstring
get_tpdm(self, arg0, arg1) docstring
hamiltonian(self, arg0) docstring
mcscf_object(self) docstring
ndet(self) docstring
new_civector(self, arg0, arg1, arg2, arg3) docstring
opdm(self, arg0, arg1, arg2, arg3) docstring
pitzer_to_ci_order_onel(self, arg0, arg1) docstring
pitzer_to_ci_order_twoel(self, arg0, arg1) docstring
print_vector(self, arg0, arg1) docstring
rotate_mcscf_integrals(self, arg0, arg1, arg2) docstring
semicanonical_orbs(self) docstring
set_ci_guess(self, arg0) docstring
set_orbitals(self, arg0, arg1) docstring
sigma(*args, **kwargs) Overloaded function.
tpdm(self, arg0, arg1, arg2, arg3) docstring
transform_ci_integrals(self) docstring
transform_mcscf_integrals(self, arg0) docstring

Methods Documentation

D_vector(self: psi4.core.CIWavefunction) → psi::detci::CIvect

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Hd_vector(self: psi4.core.CIWavefunction, arg0: int) → psi::detci::CIvect

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ci_nat_orbs(self: psi4.core.CIWavefunction) → None

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cleanup_ci(self: psi4.core.CIWavefunction) → None

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cleanup_dpd(self: psi4.core.CIWavefunction) → None

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compute_state_transfer(self: psi4.core.CIWavefunction, arg0: psi::detci::CIvect, arg1: int, arg2: psi4.core.Matrix, arg3: psi::detci::CIvect) → None

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diag_h(self: psi4.core.CIWavefunction, arg0: float, arg1: float) → int

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form_opdm(self: psi4.core.CIWavefunction) → None

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form_tpdm(self: psi4.core.CIWavefunction) → None

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get_dimension(self: psi4.core.CIWavefunction, arg0: str) → psi4.core.Dimension

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get_opdm(self: psi4.core.CIWavefunction, arg0: int, arg1: int, arg2: str, arg3: bool) → psi4.core.Matrix

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get_orbitals(self: psi4.core.CIWavefunction, arg0: str) → psi4.core.Matrix

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get_tpdm(self: psi4.core.CIWavefunction, arg0: str, arg1: bool) → psi4.core.Matrix

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hamiltonian(self: psi4.core.CIWavefunction, arg0: int) → psi4.core.Matrix

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mcscf_object(self: psi4.core.CIWavefunction) → psi4.core.SOMCSCF

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ndet(self: psi4.core.CIWavefunction) → int

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new_civector(self: psi4.core.CIWavefunction, arg0: int, arg1: int, arg2: bool, arg3: bool) → psi::detci::CIvect

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opdm(self: psi4.core.CIWavefunction, arg0: psi::detci::CIvect, arg1: psi::detci::CIvect, arg2: int, arg3: int) → List[psi4.core.Matrix]

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pitzer_to_ci_order_onel(self: psi4.core.CIWavefunction, arg0: psi4.core.Matrix, arg1: psi4.core.Vector) → None

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pitzer_to_ci_order_twoel(self: psi4.core.CIWavefunction, arg0: psi4.core.Matrix, arg1: psi4.core.Vector) → None

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print_vector(self: psi4.core.CIWavefunction, arg0: psi::detci::CIvect, arg1: int) → None

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rotate_mcscf_integrals(self: psi4.core.CIWavefunction, arg0: psi4.core.Matrix, arg1: psi4.core.Vector, arg2: psi4.core.Vector) → None

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semicanonical_orbs(self: psi4.core.CIWavefunction) → None

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set_ci_guess(self: psi4.core.CIWavefunction, arg0: str) → None

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set_orbitals(self: psi4.core.CIWavefunction, arg0: str, arg1: psi4.core.Matrix) → None

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sigma(*args, **kwargs)

Overloaded function.

  1. sigma(self: psi4.core.CIWavefunction, arg0: psi::detci::CIvect, arg1: psi::detci::CIvect, arg2: int, arg3: int) -> None

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  1. sigma(self: psi4.core.CIWavefunction, arg0: psi::detci::CIvect, arg1: psi::detci::CIvect, arg2: int, arg3: int, arg4: psi4.core.Vector, arg5: psi4.core.Vector) -> None

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tpdm(self: psi4.core.CIWavefunction, arg0: psi::detci::CIvect, arg1: psi::detci::CIvect, arg2: int, arg3: int) → List[psi4.core.Matrix]

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transform_ci_integrals(self: psi4.core.CIWavefunction) → None

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transform_mcscf_integrals(self: psi4.core.CIWavefunction, arg0: bool) → None

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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.

D_vector(self: psi4.core.CIWavefunction) → psi::detci::CIvect

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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.

Hd_vector(self: psi4.core.CIWavefunction, arg0: int) → psi::detci::CIvect

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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

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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

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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

ci_nat_orbs(self: psi4.core.CIWavefunction) → None

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cleanup_ci(self: psi4.core.CIWavefunction) → None

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cleanup_dpd(self: psi4.core.CIWavefunction) → None

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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.

compute_state_transfer(self: psi4.core.CIWavefunction, arg0: psi::detci::CIvect, arg1: int, arg2: psi4.core.Matrix, arg3: psi::detci::CIvect) → None

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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.

diag_h(self: psi4.core.CIWavefunction, arg0: float, arg1: float) → int

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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.

form_opdm(self: psi4.core.CIWavefunction) → None

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form_tpdm(self: psi4.core.CIWavefunction) → None

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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_dimension(self: psi4.core.CIWavefunction, arg0: str) → psi4.core.Dimension

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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_opdm(self: psi4.core.CIWavefunction, arg0: int, arg1: int, arg2: str, arg3: bool) → psi4.core.Matrix

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get_orbitals(self: psi4.core.CIWavefunction, arg0: str) → psi4.core.Matrix

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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_tpdm(self: psi4.core.CIWavefunction, arg0: str, arg1: bool) → psi4.core.Matrix

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get_variable(key)
gradient(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Wavefunction’s gradient.

hamiltonian(self: psi4.core.CIWavefunction, arg0: int) → psi4.core.Matrix

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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()
mcscf_object(self: psi4.core.CIWavefunction) → psi4.core.SOMCSCF

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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.

ndet(self: psi4.core.CIWavefunction) → int

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new_civector(self: psi4.core.CIWavefunction, arg0: int, arg1: int, arg2: bool, arg3: bool) → psi::detci::CIvect

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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.

opdm(self: psi4.core.CIWavefunction, arg0: psi::detci::CIvect, arg1: psi::detci::CIvect, arg2: int, arg3: int) → List[psi4.core.Matrix]

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pitzer_to_ci_order_onel(self: psi4.core.CIWavefunction, arg0: psi4.core.Matrix, arg1: psi4.core.Vector) → None

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pitzer_to_ci_order_twoel(self: psi4.core.CIWavefunction, arg0: psi4.core.Matrix, arg1: psi4.core.Vector) → None

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print_vector(self: psi4.core.CIWavefunction, arg0: psi::detci::CIvect, arg1: int) → None

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

Returns the reference wavefunction.

rotate_mcscf_integrals(self: psi4.core.CIWavefunction, arg0: psi4.core.Matrix, arg1: psi4.core.Vector, arg2: psi4.core.Vector) → None

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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.

semicanonical_orbs(self: psi4.core.CIWavefunction) → None

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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. 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_ci_guess(self: psi4.core.CIWavefunction, arg0: str) → None

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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)
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_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_orbitals(self: psi4.core.CIWavefunction, arg0: str, arg1: psi4.core.Matrix) → None

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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

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

Copies the pointers to the internal data.

sigma(*args, **kwargs)

Overloaded function.

  1. sigma(self: psi4.core.CIWavefunction, arg0: psi::detci::CIvect, arg1: psi::detci::CIvect, arg2: int, arg3: int) -> None

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  1. sigma(self: psi4.core.CIWavefunction, arg0: psi::detci::CIvect, arg1: psi::detci::CIvect, arg2: int, arg3: int, arg4: psi4.core.Vector, arg5: psi4.core.Vector) -> None

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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

tpdm(self: psi4.core.CIWavefunction, arg0: psi::detci::CIvect, arg1: psi::detci::CIvect, arg2: int, arg3: int) → List[psi4.core.Matrix]

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transform_ci_integrals(self: psi4.core.CIWavefunction) → None

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transform_mcscf_integrals(self: psi4.core.CIWavefunction, arg0: bool) → None

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variable(key)
variables()