psi4.core.RHF¶
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class
psi4.core.
RHF
¶ Bases:
psi4.core.HF
docstring
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Ca
(self: psi4.core.Wavefunction) → psi4.core.Matrix¶ Returns the Alpha Orbitals.
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Ca_subset
(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Matrix¶ Returns the requested Alpha Orbital subset.
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Cb
(self: psi4.core.Wavefunction) → psi4.core.Matrix¶ Returns the Beta Orbitals.
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Cb_subset
(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Matrix¶ Returns the requested Beta Orbital subset.
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Da
(self: psi4.core.Wavefunction) → psi4.core.Matrix¶ Returns the Alpha Density Matrix.
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Da_subset
(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix¶ Returns the requested Alpha Density subset.
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Db
(self: psi4.core.Wavefunction) → psi4.core.Matrix¶ Returns the Beta Density Matrix.
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Db_subset
(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix¶ Returns the requested Beta Density subset.
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Fa
(self: psi4.core.Wavefunction) → psi4.core.Matrix¶ Returns the Alpha Fock Matrix.
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Fb
(self: psi4.core.Wavefunction) → psi4.core.Matrix¶ Returns the Beta Fock Matrix.
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H
(self: psi4.core.Wavefunction) → psi4.core.Matrix¶ Returns the ‘Core’ Matrix (Potential + Kinetic) Integrals.
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S
(self: psi4.core.Wavefunction) → psi4.core.Matrix¶ Returns the One-electron Overlap Matrix.
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V_potential
(self: psi4.core.HF) → psi4.core.VBase¶ Returns the internal DFT V object.
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Va
(self: psi4.core.HF) → psi4.core.Matrix¶ Returns the Alpha Kohn-Shame Potential Matrix.
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Vb
(self: psi4.core.HF) → psi4.core.Matrix¶ Returns the Alpha Kohn-Shame Potential Matrix.
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X
(self: psi4.core.Wavefunction) → psi4.core.Matrix¶ Returns the Lagrangian Matrix.
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alpha_orbital_space
(self: psi4.core.Wavefunction, arg0: str, arg1: str, arg2: str) → psi4.core.OrbitalSpace¶ docstring
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aotoso
(self: psi4.core.Wavefunction) → psi4.core.Matrix¶ Returns the Atomic Orbital to Symmetry Orbital transformer.
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arrays
(self: psi4.core.Wavefunction) → Dict[str, psi4.core.Matrix]¶ Returns the map of all internal arrays.
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atomic_point_charges
(self: psi4.core.Wavefunction) → psi4.core.Vector¶ Returns the set atomic point charges.
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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.
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basisset
(self: psi4.core.Wavefunction) → psi4.core.BasisSet¶ Returns the current orbital basis.
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beta_orbital_space
(self: psi4.core.Wavefunction, arg0: str, arg1: str, arg2: str) → psi4.core.OrbitalSpace¶ docstring
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build
(mol, basis=None)¶
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compute_energy
(self: psi4.core.Wavefunction) → float¶ Computes the energy of the Wavefunction.
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compute_gradient
(self: psi4.core.Wavefunction) → psi4.core.Matrix¶ Computes the gradient of the Wavefunction
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compute_hessian
(self: psi4.core.Wavefunction) → psi4.core.Matrix¶ Computes the Hessian of the Wavefunction.
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deep_copy
(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None¶ Deep copies the internal data.
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doccpi
(self: psi4.core.Wavefunction) → psi4.core.Dimension¶ Returns the number of doubly occupied orbitals per irrep.
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energy
(self: psi4.core.Wavefunction) → float¶ Returns the Wavefunctions energy.
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epsilon_a
(self: psi4.core.Wavefunction) → psi4.core.Vector¶ Returns the Alpha Eigenvalues.
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epsilon_a_subset
(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Vector¶ Returns the requested Alpha Eigenvalues subset.
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epsilon_b
(self: psi4.core.Wavefunction) → psi4.core.Vector¶ Returns the Beta Eigenvalues.
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epsilon_b_subset
(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Vector¶ Returns the requested Beta Eigenvalues subset.
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finalize_E
(self: psi4.core.HF) → float¶ Computes the final SCF energy.
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form_C
(self: psi4.core.HF) → None¶ Forms the Orbital Matrices from the current Fock Matrices.
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form_D
(self: psi4.core.HF) → None¶ Forms the Density Matrices from the current Orbitals Matrices
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form_V
(self: psi4.core.HF) → None¶ Form the Kohn-Sham Potential Matrices from the current Density Matrices
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frequencies
(self: psi4.core.Wavefunction) → psi4.core.Vector¶ Returns the frequencies of the Hessian.
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frzcpi
(self: psi4.core.Wavefunction) → psi4.core.Dimension¶ Returns the number of frozen core orbitals per irrep.
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frzvpi
(self: psi4.core.Wavefunction) → psi4.core.Dimension¶ Returns the number of frozen virtual orbitals per irrep.
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functional
(self: psi4.core.HF) → psi4.core.SuperFunctional¶ Returns the internal DFT Superfunctional.
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get_array
(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix¶ Sets the requested internal array.
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get_basisset
(self: psi4.core.Wavefunction, arg0: str) → psi4.core.BasisSet¶ Returns the requested auxiliary basis.
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get_variable
(self: psi4.core.Wavefunction, arg0: str) → float¶ Returns the requested internal variable.
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gradient
(self: psi4.core.Wavefunction) → psi4.core.Matrix¶ Returns the Wavefunctions gradient.
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guess_Ca
(self: psi4.core.HF, arg0: psi4.core.Matrix) → None¶ Sets the guess Alpha Orbital Matrix
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guess_Cb
(self: psi4.core.HF, arg0: psi4.core.Matrix) → None¶ Sets the guess Beta Orbital Matrix
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hessian
(self: psi4.core.Wavefunction) → psi4.core.Matrix¶ Returns the Wavefunctions Hessian.
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initialize
(self: psi4.core.HF) → None¶ Initializes the Wavefunction.
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iterations
(self: psi4.core.HF) → None¶ Iterates the Wavefunction until convergence criteria have been met.
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jk
(self: psi4.core.HF) → psi4.core.JK¶ Returns the internal JK object.
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molecule
(self: psi4.core.Wavefunction) → psi4.core.Molecule¶ Returns the Wavefunctions molecule.
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nalpha
(self: psi4.core.Wavefunction) → int¶ Number of Alpha electrons.
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nalphapi
(self: psi4.core.Wavefunction) → psi4.core.Dimension¶ Returns the number of alpha orbitals per irrep.
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name
(self: psi4.core.Wavefunction) → str¶ The level of theory this wavefunction corresponds to.
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nbeta
(self: psi4.core.Wavefunction) → int¶ Number of Beta electrons.
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nbetapi
(self: psi4.core.Wavefunction) → psi4.core.Dimension¶ Returns the number of beta orbitals per irrep.
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nfrzc
(self: psi4.core.Wavefunction) → int¶ Number of frozen core electrons.
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nirrep
(self: psi4.core.Wavefunction) → int¶ Number of irreps in the system.
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nmo
(self: psi4.core.Wavefunction) → int¶ Number of molecule orbitals.
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nmopi
(self: psi4.core.Wavefunction) → psi4.core.Dimension¶ Returns the number of molecular orbitals per irrep.
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normalmodes
(self: psi4.core.Wavefunction) → psi4.core.Vector¶ Returns the normal modes of the Wavefunction.
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nso
(self: psi4.core.Wavefunction) → int¶ Number of symmetry orbitals.
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nsopi
(self: psi4.core.Wavefunction) → psi4.core.Dimension¶ Returns the number of symmetry orbitals per irrep.
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occupation_a
(self: psi4.core.HF) → psi4.core.Vector¶ Returns the Alpha occupation numbers.
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occupation_b
(self: psi4.core.HF) → psi4.core.Vector¶ Returns the Beta occupation numbers.
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oeprop
(self: psi4.core.Wavefunction) → psi4.core.OEProp¶ Returns the OEProp object associated with this wavefunction
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reference_wavefunction
(self: psi4.core.Wavefunction) → psi4.core.Wavefunction¶ docstring
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reset_occ
(self: psi4.core.HF, arg0: bool) → None¶ If True, the occupation will be reset after the guess to the inital occupation.
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same_a_b_dens
(self: psi4.core.Wavefunction) → bool¶ Returns true if the alpha and beta densities are the same.
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same_a_b_orbs
(self: psi4.core.Wavefunction) → bool¶ Returns true if the alpha and beta orbitals are the same.
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semicanonicalize
(self: psi4.core.HF) → None¶ Semicanonicalizes the orbitals for ROHF.
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set_array
(self: psi4.core.Wavefunction, arg0: str, arg1: psi4.core.Matrix) → None¶ Returns the requested internal array.
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set_basisset
(self: psi4.core.Wavefunction, arg0: str, arg1: psi4.core.BasisSet) → None¶ Sets the requested auxiliary basis.
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set_frequencies
(self: psi4.core.Wavefunction, arg0: psi4.core.Vector) → None¶ Sets the frequencies of the Hessian.
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set_gradient
(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix) → None¶ Sets the Wavefunctions gradient.
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set_hessian
(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix) → None¶ Sets the Wavefunctions Hessian.
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set_name
(self: psi4.core.Wavefunction, arg0: str) → None¶ Sets the level of theory this wavefunction corresponds to.
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set_oeprop
(self: psi4.core.Wavefunction, arg0: psi4.core.OEProp) → None¶ Associate an OEProp object with this wavefunction
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set_print
(self: psi4.core.Wavefunction, arg0: int) → None¶ Sets the print level of the Wavefunction.
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set_reference_wavefunction
(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None¶ docstring
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set_sad_basissets
(self: psi4.core.HF, arg0: List[psi4.core.BasisSet]) → None¶ Sets the Superposition of Atomic Densities basisset.
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set_sad_fitting_basissets
(self: psi4.core.HF, arg0: List[psi4.core.BasisSet]) → None¶ Sets the Superposition of Atomic Densities density-fitted basisset.
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set_variable
(self: psi4.core.Wavefunction, arg0: str, arg1: float) → None¶ Sets the requested internal variable.
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shallow_copy
(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None¶ Copies the pointers to the internal data.
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sobasisset
(self: psi4.core.Wavefunction) → psi4.core.SOBasisSet¶ Returns the symmetry orbitals basis.
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soccpi
(self: psi4.core.Wavefunction) → psi4.core.Dimension¶ Returns the number of singly occupied orbitals per irrep.
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variables
(self: psi4.core.Wavefunction) → Dict[str, float]¶ Returns the map of all internal variables.
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