- openqemist.electronic_structure_solvers.ccsd_solver package
- openqemist.electronic_structure_solvers.fci_solver package
- openqemist.electronic_structure_solvers.vqe_solver package
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.
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
RuntimeError – If no simulation has been run.
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.