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.
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.

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