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
The identifier of the back end used for the SCF calculation.
Get or set the list of momentarily cached ERI tensor blocks
Get or set the list of momentarily cached Fock matrix blocks
SCF convergence tolererance
Final total SCF energy
Is a core occupied space setup, such that a corevalence separation can be applied.
Reference state irreducible representation
The MoSpaces object supplied on initialisation
Number of alpha electrons
Number of beta electrons
Number of molecular orbitals
Number of alpha orbitals
Number of beta orbitals
Return whether the reference is restricted or not.
Return the spin multiplicity of the reference state.
Obtain the timer object of this class.
Methods Summary
eri
(self, arg0)Return the ERI (electronrepulsion 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 electronrepulsion 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 corevalence 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 (electronrepulsion 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 electronrepulsion 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
