# Source code for openqemist.electronic_structure_solvers.electronic_structure_solver

#   Copyright 2019 1QBit
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#       http://www.apache.org/licenses/LICENSE-2.0
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import abc

[docs]class ElectronicStructureSolver(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. """ def __init__(self): pass
[docs] @abc.abstractmethod def simulate(self, molecule, mean_field=None): """Performs the simulation for a molecule. The mean field is calculated automatically if not passed in by the calling code. Args: 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. """ pass
[docs] @abc.abstractmethod def get_rdm(self): """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. Returns: (numpy.array, numpy.array): The one- and two-particle RDMs (float64). Raises: RuntimeError: If no simulation has been run. """ pass