CIWavefunction

class psi4.core.CIWavefunction

Bases: Wavefunction

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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

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

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

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

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

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

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

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

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

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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

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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

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

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

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

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

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

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

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

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

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

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

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

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

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sigma(*args, **kwargs)

Overloaded function.

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

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2. 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

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

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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

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