HF¶

class psi4.core.HF¶

Bases: Wavefunction

docstring

Attributes Summary

`MOM_excited_`	Are we to do excited-state MOM?
`MOM_performed_`	MOM performed current iteration?
`attempt_number_`	Current macroiteration (1-indexed) for stability analysis
`diis_enabled_`	docstring
`diis_manager_`	The DIIS object.
`diis_start_`	docstring
`frac_performed_`	Frac performed current iteration?
`initialized_diis_manager_`	Has the DIIS object been initialized?
`iteration_`	Internal iterator for SCF cycles.
`iteration_energies`
`reset_occ_`	Do reset the occupation after the guess to the inital occupation.
`sad_`	Do assume a non-idempotent density matrix and no orbitals after the guess.

Methods Summary

`V_potential`(self)	Returns the internal DFT V object.
`Va`(self)	Returns the Alpha Kohn-Sham Potential Matrix.
`Vb`(self)	Returns the Beta Kohn-Sham Potential Matrix.
`check_phases`(self)	docstring
`clear_external_cpscf_perturbations`(self)	Clear private external_cpscf_perturbations map
`clear_external_potentials`(self)	Clear private external_potentials list
`compute_E`(self)	docstring
`compute_energy`()	Base class Wavefunction requires this function.
`compute_fvpi`(self)	Update number of frozen virtuals
`compute_initial_E`(self)	docstring
`compute_orbital_gradient`(self, arg0, arg1)	docstring
`compute_spin_contamination`(self)	docstring
`cphf_Hx`(self, arg0)	CPHF Hessian-vector prodcuts (4 * J - K - K.T).
`cphf_converged`(self)	Adds occupied guess alpha orbitals.
`cphf_solve`(self, x_vec, conv_tol, max_iter)	Solves the CPHF equations for a given set of x vectors.
`damping_update`(self, arg0)	docstring
`diis`(self, arg0)	docstring
`finalize`(self)	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.
`find_occupation`(self)	docstring
`form_C`(self[, shift])	Forms the Orbital Matrices from the current Fock Matrices.
`form_D`(self)	Forms the Density Matrices from the current Orbitals Matrices
`form_F`(self)	Forms the F matrix.
`form_FDSmSDF`(self, arg0, arg1)	Forms the residual of SCF theory
`form_G`(self)	Forms the G matrix.
`form_H`(self)	Forms the core Hamiltonian
`form_Shalf`(self)	Forms the S^1/2 matrix
`form_V`(self)	Form the Kohn-Sham Potential Matrices from the current Density Matrices
`form_initial_C`(self)	Forms the initial Orbital Matrices from the current Fock Matrices.
`form_initial_F`(self)	Forms the initial F matrix.
`frac_renormalize`(self)	docstring
`functional`(self)	Returns the internal DFT Superfunctional.
`get_energies`(self, arg0)	docstring
`guess`(self)	Forms the guess (guarantees C, D, and E)
`guess_Ca`(self, arg0)	Sets the guess Alpha Orbital Matrix
`guess_Cb`(self, arg0)	Sets the guess Beta Orbital Matrix
`initialize`()	Specialized initialization, compute integrals and does everything to prepare for iterations
`initialize_gtfock_jk`(self)	Sets up a GTFock JK object
`initialize_jk`(memory[, jk])
`iterations`([e_conv, d_conv])
`jk`(self)	Returns the internal JK object.
`occupation_a`(self)	Returns the Alpha occupation numbers.
`occupation_b`(self)	Returns the Beta occupation numbers.
`onel_Hx`(self, arg0)	One-electron Hessian-vector products.
`print_energies`()
`print_header`(self)	docstring
`print_orbitals`(self)	docstring
`print_preiterations`([small])
`print_stability_analysis`(self, arg0)	docstring
`push_back_external_potential`(self, V)	Add an external potential to the private external_potentials list
`reset_occupation`(self)	docstring
`rotate_orbitals`(self, arg0, arg1)	docstring
`save_density_and_energy`(self)	docstring
`scf_type`(self)	Return the value of scf_type used in the SCF computation.
`semicanonicalize`(self)	Semicanonicalizes the orbitals for ROHF.
`set_energies`(self, arg0, arg1)	docstring
`set_external_cpscf_perturbation`(self, name, ...)	Add an external potential/perturbation to the private external_cpscf_perturbations map for CPSCF
`set_jk`(self, arg0)	Sets the internal JK object !expert.
`set_sad_basissets`(self, arg0)	Sets the Superposition of Atomic Densities basisset.
`set_sad_fitting_basissets`(self, arg0)	Sets the Superposition of Atomic Densities density-fitted basisset.
`soscf_update`(self, arg0, arg1, arg2, arg3)	Computes a second-order SCF update.
`stability_analysis`(self)	Assess wfn stability and correct if requested
`twoel_Hx`(self, arg0, arg1, arg2)	Two-electron Hessian-vector products
`validate_diis`()	Sanity-checks DIIS control options

Attributes Documentation

MOM_excited_¶: Are we to do excited-state MOM?

MOM_performed_¶: MOM performed current iteration?

attempt_number_¶: Current macroiteration (1-indexed) for stability analysis

diis_enabled_¶: docstring

diis_manager_¶: The DIIS object.

diis_start_¶: docstring

frac_performed_¶: Frac performed current iteration?

initialized_diis_manager_¶: Has the DIIS object been initialized?

iteration_¶: Internal iterator for SCF cycles. After completion, this equals the number of iterations taken to converge the SCF equations.

iteration_energies = []¶

reset_occ_¶: Do reset the occupation after the guess to the inital occupation.

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

Methods Documentation

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.

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

clear_external_cpscf_perturbations(self: psi4.core.HF) → None¶: Clear private external_cpscf_perturbations map

clear_external_potentials(self: psi4.core.HF) → None¶: Clear private external_potentials list

compute_E(self: psi4.core.HF) → float¶: docstring

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_fvpi(self: psi4.core.HF) → None¶: Update number of frozen virtuals

compute_initial_E(self: psi4.core.HF) → float¶: docstring

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

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

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¶: docstring

diis(self: psi4.core.HF, arg0: float) → bool¶: docstring

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¶: docstring

form_C(self: psi4.core.HF, shift: float = 0.0) → 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_FDSmSDF(self: psi4.core.HF, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix) → psi4.core.Matrix¶: Forms the residual of SCF theory

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_renormalize(self: psi4.core.HF) → None¶: docstring

functional(self: psi4.core.HF) → psi4.core.SuperFunctional¶: Returns the internal DFT Superfunctional.

get_energies(self: psi4.core.HF, arg0: str) → float¶: docstring

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

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)¶

iterations(e_conv=None, d_conv=None)¶

jk(self: psi4.core.HF) → psi4.core.JK¶: Returns the internal JK object.

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¶: docstring

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

print_preiterations(small=False)¶

print_stability_analysis(self: psi4.core.HF, arg0: list[tuple[float, int]]) → None¶: docstring

push_back_external_potential(self: psi4.core.HF, V: psi4.core.Matrix) → None¶: Add an external potential to the private external_potentials list

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

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

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

scf_type(self: psi4.core.HF) → str¶: Return the value of scf_type used in the SCF computation.

semicanonicalize(self: psi4.core.HF) → None¶: Semicanonicalizes the orbitals for ROHF.

set_energies(self: psi4.core.HF, arg0: str, arg1: float) → None¶: docstring

set_external_cpscf_perturbation(self: psi4.core.HF, name: str, function: Callable[[psi4.core.Matrix], psi4.core.Matrix]) → None¶: Add an external potential/perturbation to the private external_cpscf_perturbations map for CPSCF

set_jk(self: psi4.core.HF, arg0: psi4.core.JK) → None¶: Sets the internal JK object !expert.

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.

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

twoel_Hx(self: psi4.core.HF, arg0: list[psi4.core.Matrix], arg1: bool, arg2: str) → list[psi4.core.Matrix]¶: Two-electron Hessian-vector products

validate_diis()¶

Sanity-checks DIIS control options

Raises:: psi4.driver.p4util.exceptions.ValidationError – If any of DIIS options don’t play well together.
Returns:: Whether some form of DIIS is enabled during SCF.
Return type:: bool