seamm_bsse# seamm_bsse package Submodules seamm_bsse.combine module CPResult CPResult.bsse_correction CPResult.energy CPResult.gradient CPResult.gradient_correction_magnitude CPResult.gradient_fallback CPResult.interaction_energy CPResult.net_force CPResult.uncorrected_interaction_energy DEFAULT_GRADIENT_TOLERANCE JobResult JobResult.energy JobResult.gradient combine() seamm_bsse.fragment module Fragment Fragment.atom_indices Fragment.charge Fragment.label Fragment.multiplicity seamm_bsse.job_specs module CLUSTER JobSpec JobSpec.atom_indices JobSpec.charge JobSpec.fragment_label JobSpec.ghost_indices JobSpec.kind JobSpec.label JobSpec.multiplicity generate_job_specs() seamm_bsse.validate module validate_fragments() Module contents CPResult CPResult.bsse_correction CPResult.energy CPResult.gradient CPResult.gradient_correction_magnitude CPResult.gradient_fallback CPResult.interaction_energy CPResult.net_force CPResult.uncorrected_interaction_energy Fragment Fragment.atom_indices Fragment.charge Fragment.label Fragment.multiplicity JobResult JobResult.energy JobResult.gradient JobSpec JobSpec.atom_indices JobSpec.charge JobSpec.fragment_label JobSpec.ghost_indices JobSpec.kind JobSpec.label JobSpec.multiplicity combine() generate_job_specs() validate_fragments()