CIWavefunction¶

class psi4.core.CIWavefunction¶

Bases: Wavefunction

docstring

Methods Summary

`D_vector`(self)	docstring
`Hd_vector`(self, arg0)	docstring
`ci_nat_orbs`(self)	docstring
`cleanup_ci`(self)	docstring
`cleanup_dpd`(self)	docstring
`compute_state_transfer`(self, arg0, arg1, ...)	docstring
`diag_h`(self, arg0, arg1)	docstring
`form_opdm`(self)	docstring
`form_tpdm`(self)	docstring
`get_dimension`(self, arg0)	Returns the dimension of requested orbital subspace.
`get_opdm`(self, Iroot, Jroot, spin, full_space)	Returns the one-particle density or transition matrix.
`get_orbitals`(self, arg0)	docstring
`get_tpdm`(self, spin, symmetrize)	Returns the two-particle density matrix.
`hamiltonian`(self, arg0)	docstring
`mcscf_object`(self)	docstring
`ndet`(self)	docstring
`new_civector`(self, arg0, arg1, arg2, arg3)	docstring
`opdm`(self, arg0, arg1, arg2, arg3)	docstring
`pitzer_to_ci_order_onel`(self, arg0, arg1)	docstring
`pitzer_to_ci_order_twoel`(self, arg0, arg1)	docstring
`print_vector`(self, arg0, arg1)	docstring
`reset_ci_H0block`(self)	docstring
`rotate_mcscf_integrals`(self, arg0, arg1, arg2)	docstring
`semicanonical_orbs`(self)	docstring
`set_ci_guess`(self, arg0)	docstring
`set_orbitals`(self, arg0, arg1)	docstring
`sigma`(args, *kwargs)	Overloaded function.
`tpdm`(self, arg0, arg1, arg2, arg3)	docstring
`transform_ci_integrals`(self)	Transforms the one- and two-electron integrals for a CI computation.
`transform_mcscf_integrals`(self, arg0)	docstring

Methods Documentation

D_vector(self: psi4.core.CIWavefunction) → psi4.core.CIVector¶: docstring

Hd_vector(self: psi4.core.CIWavefunction, arg0: int) → psi4.core.CIVector¶: docstring

ci_nat_orbs(self: psi4.core.CIWavefunction) → None¶: docstring

cleanup_ci(self: psi4.core.CIWavefunction) → None¶: docstring

cleanup_dpd(self: psi4.core.CIWavefunction) → None¶: docstring

compute_state_transfer(self: psi4.core.CIWavefunction, arg0: psi4.core.CIVector, arg1: int, arg2: psi4.core.Matrix, arg3: psi4.core.CIVector) → None¶: docstring

diag_h(self: psi4.core.CIWavefunction, arg0: float, arg1: float) → int¶: docstring

form_opdm(self: psi4.core.CIWavefunction) → None¶: docstring

form_tpdm(self: psi4.core.CIWavefunction) → None¶: docstring

get_dimension(self: psi4.core.CIWavefunction, arg0: str) → psi4.core.Dimension¶

Returns the dimension of requested orbital subspace.

Parameters:: orbital_name (str) – {‘FZC’, ‘DRC’, ‘DOCC’, ‘ACT’, ‘RAS1’, ‘RAS2’, ‘RAS3’, ‘RAS4’, ‘POP’, ‘VIR’, ‘FZV’, ‘DRV’, ‘ALL’} Which subspace of orbitals should be returned?

get_opdm(self: psi4.core.CIWavefunction, Iroot: int, Jroot: int, spin: str, full_space: bool) → psi4.core.Matrix¶

Returns the one-particle density or transition matrix.

Parameters:

Iroot (int) – The index of the root in the bra. If Iroot and Jroot are -1, return the density matrix of root 0. Always use -1 for single-state calculations.
Jroot (int) – The index of the root in the ket. Select -1 for the same as Iroot. Always use -1 for single-state calculations.
spin (str) – {‘A’, ‘B’, ‘SUM’} Return the alpha density matrix, the beta density matrix, or their sum?
full_space (bool) – Return a density matrix in the space of all orbitals (true) or the active orbitals (false)?

Returns:

The selected one-particle density/transition matrix with Pitzer-ordered orbitals. Irrep h of the matrix corresponds to orbitals of irrep h. Element pq is <ψ|a^p a_q|ψ>.

Return type:

Matrix

get_orbitals(self: psi4.core.CIWavefunction, arg0: str) → psi4.core.Matrix¶: docstring

get_tpdm(self: psi4.core.CIWavefunction, spin: str, symmetrize: bool) → psi4.core.Matrix¶

Returns the two-particle density matrix.

Parameters:

spin (str) – {“AA”, “AB”, “BB”, “SUM”} Which spin-block of the TPDM should be returned? SUM sums over all possible spin cases.
symmetrize (bool) – Return a genuine TPDM element (false) or an “average” of TPDM elements that contract with the same integral (true)? Only working for SUM.

Returns:

The two-particle density matrix with Pitzer-ordered orbitals, restricted to the active space. If symmetrize is false, element pqrs is <ψ|a^p a^r a_s a_q|ψ>. If symmetrize is true, element pqrs is obtained by summing over all “flips” of p/s, q/r, and multiplying by 0.5.

Return type:

Matrix

hamiltonian(self: psi4.core.CIWavefunction, arg0: int) → psi4.core.Matrix¶: docstring

mcscf_object(self: psi4.core.CIWavefunction) → psi4.core.SOMCSCF¶: docstring

ndet(self: psi4.core.CIWavefunction) → int¶: docstring

new_civector(self: psi4.core.CIWavefunction, arg0: int, arg1: int, arg2: bool, arg3: bool) → psi4.core.CIVector¶: docstring

opdm(self: psi4.core.CIWavefunction, arg0: psi4.core.CIVector, arg1: psi4.core.CIVector, arg2: int, arg3: int) → list[psi4.core.Matrix]¶: docstring

pitzer_to_ci_order_onel(self: psi4.core.CIWavefunction, arg0: psi4.core.Matrix, arg1: psi4.core.Vector) → None¶: docstring

pitzer_to_ci_order_twoel(self: psi4.core.CIWavefunction, arg0: psi4.core.Matrix, arg1: psi4.core.Vector) → None¶: docstring

print_vector(self: psi4.core.CIWavefunction, arg0: psi4.core.CIVector, arg1: int) → None¶: docstring

reset_ci_H0block(self: psi4.core.CIWavefunction) → None¶: docstring

rotate_mcscf_integrals(self: psi4.core.CIWavefunction, arg0: psi4.core.Matrix, arg1: psi4.core.Vector, arg2: psi4.core.Vector) → None¶: docstring

semicanonical_orbs(self: psi4.core.CIWavefunction) → None¶: docstring

set_ci_guess(self: psi4.core.CIWavefunction, arg0: str) → None¶: docstring

set_orbitals(self: psi4.core.CIWavefunction, arg0: str, arg1: psi4.core.Matrix) → None¶: docstring

sigma(*args, **kwargs)¶

Overloaded function.

sigma(self: psi4.core.CIWavefunction, arg0: psi4.core.CIVector, arg1: psi4.core.CIVector, arg2: int, arg3: int) -> None

docstring

sigma(self: psi4.core.CIWavefunction, arg0: psi4.core.CIVector, arg1: psi4.core.CIVector, arg2: int, arg3: int, arg4: psi4.core.Vector, arg5: psi4.core.Vector) -> None

docstring

tpdm(self: psi4.core.CIWavefunction, arg0: psi4.core.CIVector, arg1: psi4.core.CIVector, arg2: int, arg3: int) → list[psi4.core.Matrix]¶: docstring

transform_ci_integrals(self: psi4.core.CIWavefunction) → None¶: Transforms the one- and two-electron integrals for a CI computation.

transform_mcscf_integrals(self: psi4.core.CIWavefunction, arg0: bool) → None¶: docstring