CIWavefunction¶

class psi4.core.CIWavefunction¶

Bases: psi4.core.Wavefunction

docstring

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¶: docstring

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

sigma(*args, **kwargs)¶

Overloaded function.

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

docstring

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

docstring

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

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

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

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: docstring

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: docstring

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

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

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

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

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: docstring

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: docstring

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: docstring

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

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: docstring

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: docstring

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

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: docstring

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: docstring

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: docstring

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: docstring

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

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]: docstring

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

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

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

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: docstring

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

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

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: docstring

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

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

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.

sigma(*args, **kwargs)

Overloaded function.

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

docstring

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

docstring

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]: docstring

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

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

variable(key)¶

variables()¶