ReferenceState

class libadcc.ReferenceState

Bases: pybind11_builtins.pybind11_object

Class representing information about the reference state for adcc. Python binding to:cpp:class:libadcc::ReferenceState.

Attributes Summary

backend	The identifier of the back end used for the SCF calculation.
cached_eri_blocks	Get or set the list of momentarily cached ERI tensor blocks
cached_fock_blocks	Get or set the list of momentarily cached Fock matrix blocks
conv_tol	SCF convergence tolererance
energy_scf	Final total SCF energy
has_core_occupied_space	Is a core occupied space setup, such that a core-valence separation can be applied.
irreducible_representation	Reference state irreducible representation
mospaces	The MoSpaces object supplied on initialisation
n_alpha	Number of alpha electrons
n_beta	Number of beta electrons
n_orbs	Number of molecular orbitals
n_orbs_alpha	Number of alpha orbitals
n_orbs_beta	Number of beta orbitals
nuclear_dipole
nuclear_total_charge
restricted	Return whether the reference is restricted or not.
spin_multiplicity	Return the spin multiplicity of the reference state.
timer	Obtain the timer object of this class.

Methods Summary

eri(self, arg0)	Return the ERI (electron-repulsion integrals) tensor block corresponding to the provided space.
flush_hf_cache(self)	Tell the contained HartreeFockSolution_i object (which was passed upon construction), that a larger amount of import operations is done and that the next request for further imports will most likely take some time, such that intermediate caches can now be flushed to save some memory or other resources.
fock(self, arg0)	Return the Fock matrix block corresponding to the provided space.
import_all(self)	Normally the class only imports the Fock matrix blocks and electron-repulsion integrals of a particular space combination when this is requested by a call to above fock() or eri() functions.
orbital_coefficients(self, arg0)	Return the molecular orbital coefficients corresponding to the provided space (alpha and beta coefficients are returned)
orbital_coefficients_alpha(self, arg0)	Return the alpha molecular orbital coefficients corresponding to the provided space
orbital_coefficients_beta(self, arg0)	Return the beta molecular orbital coefficients corresponding to the provided space
orbital_energies(self, arg0)	Return the orbital energies corresponding to the provided space

Attributes Documentation

backend

The identifier of the back end used for the SCF calculation.

cached_eri_blocks

Get or set the list of momentarily cached ERI tensor blocks

Setting this property allows to drop ERI tensor blocks if they are no longer needed to save memory.

cached_fock_blocks

Get or set the list of momentarily cached Fock matrix blocks

Setting this property allows to drop fock matrix blocks if they are no longer needed to save memory.

conv_tol

SCF convergence tolererance

energy_scf

Final total SCF energy

has_core_occupied_space

Is a core occupied space setup, such that a core-valence separation can be applied.

irreducible_representation

Reference state irreducible representation

mospaces

The MoSpaces object supplied on initialisation

n_alpha

Number of alpha electrons

n_beta

Number of beta electrons

n_orbs

Number of molecular orbitals

n_orbs_alpha

Number of alpha orbitals

n_orbs_beta

Number of beta orbitals

nuclear_dipole

nuclear_total_charge

restricted

Return whether the reference is restricted or not.

spin_multiplicity

Return the spin multiplicity of the reference state. 0 indicates that the spin cannot be determined or is not integer (e.g. UHF)

timer

Obtain the timer object of this class.

Methods Documentation

eri(self: libadcc.ReferenceState, arg0: str) → libadcc::Tensor

Return the ERI (electron-repulsion integrals) tensor block corresponding to the provided space.

flush_hf_cache(self: libadcc.ReferenceState) → None

Tell the contained HartreeFockSolution_i object (which was passed upon construction), that a larger amount of import operations is done and that the next request for further imports will most likely take some time, such that intermediate caches can now be flushed to save some memory or other resources.

fock(self: libadcc.ReferenceState, arg0: str) → libadcc::Tensor

Return the Fock matrix block corresponding to the provided space.

import_all(self: libadcc.ReferenceState) → None

Normally the class only imports the Fock matrix blocks and electron-repulsion integrals of a particular space combination when this is requested by a call to above fock() or eri() functions. This function call, however, instructs the class to immediately import all such blocks. Typically you do not want to do this.

orbital_coefficients(self: libadcc.ReferenceState, arg0: str) → libadcc::Tensor

Return the molecular orbital coefficients corresponding to the provided space (alpha and beta coefficients are returned)

orbital_coefficients_alpha(self: libadcc.ReferenceState, arg0: str) → libadcc::Tensor

Return the alpha molecular orbital coefficients corresponding to the provided space

orbital_coefficients_beta(self: libadcc.ReferenceState, arg0: str) → libadcc::Tensor

Return the beta molecular orbital coefficients corresponding to the provided space

orbital_energies(self: libadcc.ReferenceState, arg0: str) → libadcc::Tensor

Return the orbital energies corresponding to the provided space