HF¶
- class psi4.core.HF¶
Bases:
Wavefunction
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Attributes Summary
Are we to do excited-state MOM?
MOM performed current iteration?
Current macroiteration (1-indexed) for stability analysis
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The DIIS object.
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Frac performed current iteration?
Has the DIIS object been initialized?
Internal iterator for SCF cycles.
Do reset the occupation after the guess to the inital occupation.
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 private external_cpscf_perturbations map
Clear private external_potentials list
compute_E
(self)docstring
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
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.
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
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_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
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_¶
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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. 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 ¶
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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 ¶
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 ¶
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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 ¶
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 ¶
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- 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 ¶
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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
- 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: