qrunch.chemistry.ground_state_problem.builders.custom_ground_state_problem

Module for creating custom ground state problems.

Functions

create_custom_restricted_ground_state_energy_problem(*, ...)

Return a RestrictedGroundStateProblem with user-supplied integrals.

create_custom_unrestricted_ground_state_energy_problem(*, ...)

Return a UnrestrictedGroundStateProblem with user-supplied integrals.
create_custom_restricted_ground_state_energy_problem(*, mo_core_hamiltonian: ndarray[Any, dtype[float64]], mo_eri_aa: ndarray[Any, dtype[float64]], molecular_electron_configuration: MolecularElectronConfiguration, energy_contributions: MolecularEnergyContributions | None = None) → RestrictedGroundStateProblem

Return a RestrictedGroundStateProblem with user-supplied integrals.

Parameters:

  • mo_core_hamiltonian (ndarray[Any, dtype[float64]]) – The (alpha-alpha) molecular orbital core Hamiltonian matrix.

  • mo_eri_aa (ndarray[Any, dtype[float64]]) – The (alpha-alpha-alpha-alpha) electron repulsion integral tensor in the molecular orbitals basis.

  • molecular_electron_configuration (MolecularElectronConfiguration) – The molecular electron configuration.

  • energy_contributions (MolecularEnergyContributions | None) – Energy contributions for the ground state energy problem.

Return type:

RestrictedGroundStateProblem

create_custom_unrestricted_ground_state_energy_problem(*, mo_core_hamiltonian_aa: ndarray[Any, dtype[float64]], mo_core_hamiltonian_bb: ndarray[Any, dtype[float64]], mo_eri_aa: ndarray[Any, dtype[float64]], mo_eri_bb: ndarray[Any, dtype[float64]], mo_eri_ba: ndarray[Any, dtype[float64]], molecular_electron_configuration: MolecularElectronConfiguration, energy_contributions: MolecularEnergyContributions | None = None) → UnrestrictedGroundStateProblem

Return a UnrestrictedGroundStateProblem with user-supplied integrals.

Parameters:

  • mo_core_hamiltonian_aa (ndarray[Any, dtype[float64]]) – The (alpha-alpha) molecular orbital core Hamiltonian matrix.

  • mo_core_hamiltonian_bb (ndarray[Any, dtype[float64]]) – The (beta-beta) molecular orbital core Hamiltonian matrix.

  • mo_eri_aa (ndarray[Any, dtype[float64]]) – The (alpha-alpha-alpha-alpha) electron repulsion integral tensor in the molecular orbitals basis.

  • mo_eri_bb (ndarray[Any, dtype[float64]]) – The (beta-beta-beta-beta) electron repulsion integral tensor in the molecular orbitals basis.

  • mo_eri_ba (ndarray[Any, dtype[float64]]) – The (beta-beta-alpha-alpha) electron repulsion integral tensor in the molecular orbitals basis.

  • molecular_electron_configuration (MolecularElectronConfiguration) – The molecular electron configuration.

  • energy_contributions (MolecularEnergyContributions | None) – Energy contributions for the ground state energy problem.

Return type:

UnrestrictedGroundStateProblem