ReferenceState

class libadcc.ReferenceState(self: libadcc.ReferenceState, arg0: HartreeFockSolution_i, arg1: libadcc.MoSpaces, arg2: bool) → None

Bases: pybind11_builtins.pybind11_object

Setup a ReferenceStateject using an MoSpaces object.

hfsoln_ptr Pointer to the Interface to the host program,: providing the HartreeFockSolution data, which will be provided by this object.
mo_ptr MoSpaces object containing info about the MoSpace setup: and the point group symmetry.
symmetry_check_on_import: Should symmetry of the imported objects be checked explicitly during the import process. This massively slows down the import process and has a dramatic impact on memory usage and should thus only be used for debugging import routines from the host programs. Do not enable this unless you know that you really want to.

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

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.

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

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)

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