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
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 core-valence 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 (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