HF

class psi4.core.HF

Bases: Wavefunction

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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_

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diis_manager_

The DIIS object.

diis_start_

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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)

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clear_external_cpscf_perturbations(self)

Clear private external_cpscf_perturbations map

clear_external_potentials(self)

Clear private external_potentials list

compute_E(self)

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compute_energy()

Base class Wavefunction requires this function.

compute_fvpi(self)

Update number of frozen virtuals

compute_initial_E(self)

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compute_orbital_gradient(self, arg0, arg1)

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compute_spin_contamination(self)

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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)

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diis(self, arg0)

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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)

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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)

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functional(self)

Returns the internal DFT Superfunctional.

get_energies(self, arg0)

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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)

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print_orbitals(self)

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print_preiterations([small])

push_back_external_potential(self, V)

Add an external potential to the private external_potentials list

reset_occupation(self)

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rotate_orbitals(self, arg0, arg1)

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save_density_and_energy(self)

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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

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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_fvpi(self: psi4.core.HF) None

Update number of frozen virtuals

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

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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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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

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

Returns the internal DFT Superfunctional.

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

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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

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print_orbitals(self: psi4.core.HF) None

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print_preiterations(small=False)
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

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

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save_density_and_energy(self: psi4.core.HF) None

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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