openqemist.electronic_structure_solvers package


openqemist.electronic_structure_solvers.electronic_structure_solver module

class openqemist.electronic_structure_solvers.electronic_structure_solver.ElectronicStructureSolver[source]

Bases: abc.ABC

Sets interface for objects that perform energy estimation of a molecule.

Specifics vary between concrete implementations, but common to all of them is that after simulate is called, the right internal state is set for the class so that get_rdm can return the reduced density matrix for the last run simulation.

abstract get_rdm()[source]

Returns the RDM for the previous simulation.

In a concrete implementation, the simulate function would set the necessary internal state for the class so that this function can return the reduced density matrix.


The one- and two-particle RDMs (float64).

Return type

(numpy.array, numpy.array)


RuntimeError – If no simulation has been run.

abstract simulate(molecule, mean_field=None)[source]

Performs the simulation for a molecule.

The mean field is calculated automatically if not passed in by the calling code.

  • molecule (pyscf.gto.Mole) – The molecule on which to perform the simluation.

  • mean_field (pyscf.scf.RHF) – The mean filed of the molecule. Computed automatically if None is passed in.

Module contents