ROHF

class psi4.core.ROHF

Bases: psi4.core.HF

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Methods Summary

c1_deep_copy(self, basis)	Returns a new wavefunction with internal data converted to C_1 symmetry, using pre-c1-constructed BasisSet basis
moFa(self)	docstring
moFb(self)	docstring
moFeff(self)	docstring

Methods Documentation

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

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

moFa(self: psi4.core.ROHF) → psi4.core.Matrix

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moFb(self: psi4.core.ROHF) → psi4.core.Matrix

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moFeff(self: psi4.core.ROHF) → psi4.core.Matrix

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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.

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.

MOM_excited_

Are we to do excited-state MOM?

MOM_performed_

MOM performed current iteration?

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.

V_potential(self: psi4.core.HF) → psi4.core.VBase

Returns the internal DFT V object.

Va(self: psi4.core.HF) → psi4.core.Matrix

Returns the Alpha Kohn-Sham Potential Matrix.

Vb(self: psi4.core.HF) → psi4.core.Matrix

Returns the Beta Kohn-Sham Potential 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.

attempt_number_

Current macroiteration (1-indexed) for stability analysis

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.ROHF, basis: psi4.core.BasisSet) → psi4.core.ROHF

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

check_phases(self: psi4.core.HF) → None

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clear_external_potentials(self: psi4.core.HF) → None

Clear private external_potentials list

compute_E(self: psi4.core.HF) → float

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compute_energy()

Base class Wavefunction requires this function. Here it is simply a wrapper around initialize(), iterations(), finalize_energy(). It returns the SCF energy computed by finalize_energy().

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_initial_E(self: psi4.core.HF) → float

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compute_orbital_gradient(self: psi4.core.HF, arg0: bool, arg1: int) → float

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compute_spin_contamination(self: psi4.core.HF) → None

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cphf_Hx(self: psi4.core.HF, arg0: List[psi4.core.Matrix]) → List[psi4.core.Matrix]

CPHF Hessian-vector prodcuts (4 * J - K - K.T).

cphf_converged(self: psi4.core.HF) → bool

Adds occupied guess alpha orbitals.

cphf_solve(self: psi4.core.HF, x_vec: List[psi4.core.Matrix], conv_tol: float, max_iter: int, print_lvl: int=2) → List[psi4.core.Matrix]

Solves the CPHF equations for a given set of x vectors.

damping_update(self: psi4.core.HF, arg0: float) → 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.

diis(self: psi4.core.HF) → bool

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diis_enabled_

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diis_manager(self: psi4.core.HF) → psi4.core.DIISManager

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diis_start_

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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

finalize(self: psi4.core.HF) → None

Cleans up the the Wavefunction’s temporary data.

finalize_energy()

Performs stability analysis and calls back SCF with new guess if needed, Returns the SCF energy. This function should be called once orbitals are ready for energy/property computations, usually after iterations() is called.

find_occupation(self: psi4.core.HF) → None

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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_C(self: psi4.core.HF) → None

Forms the Orbital Matrices from the current Fock Matrices.

form_D(self: psi4.core.HF) → None

Forms the Density Matrices from the current Orbitals Matrices

form_F(self: psi4.core.HF) → None

Forms the F matrix.

form_G(self: psi4.core.HF) → None

Forms the G matrix.

form_H(self: psi4.core.HF) → None

Forms the core Hamiltonian

form_Shalf(self: psi4.core.HF) → None

Forms the S^1/2 matrix

form_V(self: psi4.core.HF) → None

Form the Kohn-Sham Potential Matrices from the current Density Matrices

form_initial_C(self: psi4.core.HF) → None

Forms the initial Orbital Matrices from the current Fock Matrices.

form_initial_F(self: psi4.core.HF) → None

Forms the initial F matrix.

frac_performed_

Frac performed current iteration?

frac_renormalize(self: psi4.core.HF) → 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.

functional(self: psi4.core.HF) → psi4.core.SuperFunctional

Returns the internal DFT Superfunctional.

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_energies(self: psi4.core.HF, arg0: str) → float

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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_variable(key)

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

Returns the Wavefunction’s gradient.

guess(self: psi4.core.HF) → None

Forms the guess (guarantees C, D, and E)

guess_Ca(self: psi4.core.HF, arg0: psi4.core.Matrix) → None

Sets the guess Alpha Orbital Matrix

guess_Cb(self: psi4.core.HF, arg0: psi4.core.Matrix) → None

Sets the guess Beta Orbital Matrix

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.

initialize()

Specialized initialization, compute integrals and does everything to prepare for iterations

initialize_gtfock_jk(self: psi4.core.HF) → None

Sets up a GTFock JK object

initialize_jk(memory, jk=None)

initialized_diis_manager_

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iteration_

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iterations(e_conv=None, d_conv=None)

jk(self: psi4.core.HF) → psi4.core.JK

Returns the internal JK object.

legacy_frequencies()

moFa(self: psi4.core.ROHF) → psi4.core.Matrix

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moFb(self: psi4.core.ROHF) → psi4.core.Matrix

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moFeff(self: psi4.core.ROHF) → psi4.core.Matrix

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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.

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.

occupation_a(self: psi4.core.HF) → psi4.core.Vector

Returns the Alpha occupation numbers.

occupation_b(self: psi4.core.HF) → psi4.core.Vector

Returns the Beta occupation numbers.

onel_Hx(self: psi4.core.HF, arg0: List[psi4.core.Matrix]) → List[psi4.core.Matrix]

One-electron Hessian-vector products.

print_energies()

print_header(self: psi4.core.HF) → None

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print_orbitals(self: psi4.core.HF) → None

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print_preiterations(self: psi4.core.HF) → None

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push_back_external_potential(self: psi4.core.HF, V: psi4.core.Matrix) → None

Add an external potential to the private external_potentials list

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

Returns the reference wavefunction.

reset_occ_

Do reset the occupation after the guess to the inital occupation.

reset_occupation(self: psi4.core.HF) → None

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rotate_orbitals(self: psi4.core.HF, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix) → None

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sad_

Do assume a non-idempotent density matrix and no orbitals after the guess.

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.

save_density_and_energy(self: psi4.core.HF) → None

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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.

semicanonicalize(self: psi4.core.HF) → None

Semicanonicalizes the orbitals for ROHF.

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_energies(self: psi4.core.HF, arg0: str, arg1: float) → None

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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_jk(self: psi4.core.HF, arg0: psi4.core.JK) → None

Sets the internal JK object !expert.

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

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set_sad_basissets(self: psi4.core.HF, arg0: List[psi4.core.BasisSet]) → None

Sets the Superposition of Atomic Densities basisset.

set_sad_fitting_basissets(self: psi4.core.HF, arg0: List[psi4.core.BasisSet]) → None

Sets the Superposition of Atomic Densities density-fitted basisset.

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.

soscf_update(self: psi4.core.HF, arg0: float, arg1: int, arg2: int, arg3: int) → int

Computes a second-order SCF update.

stability_analysis(self: psi4.core.HF) → bool

Assess wfn stability and correct if requested

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

twoel_Hx(self: psi4.core.HF, arg0: List[psi4.core.Matrix], arg1: bool, arg2: str) → List[psi4.core.Matrix]

Two-electron Hessian-vector products

variable(key)

variables()