openqemist.electronic_structure_solvers package

Subpackages

• openqemist.electronic_structure_solvers.ccsd_solver package
  • Submodules
  • openqemist.electronic_structure_solvers.ccsd_solver.ccsd_solver module
  • Module contents
• openqemist.electronic_structure_solvers.fci_solver package
  • Submodules
  • openqemist.electronic_structure_solvers.fci_solver.fci_solver module
  • Module contents
• openqemist.electronic_structure_solvers.vqe_solver package
  • Submodules
  • openqemist.electronic_structure_solvers.vqe_solver.vqe_solver module
  • Module contents

Submodules

openqemist.electronic_structure_solvers.electronic_structure_solver module

class openqemist.electronic_structure_solvers.electronic_structure_solver.ElectronicStructureSolver

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()

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

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

Return type

(numpy.array, numpy.array)

Raises

RuntimeError – If no simulation has been run.

abstract simulate(molecule, mean_field=None)

Performs the simulation for a molecule.

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

Parameters

• 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