energy_reset Subroutine

private subroutine energy_reset(this)

Reset all energy components to zero

Type Bound

energy_t

Arguments

Type IntentOptional Attributes Name
class(energy_t), intent(inout) :: this

Calls

proc~~energy_reset~~CallsGraph proc~energy_reset energy_t%energy_reset proc~mp2_reset mp2_energy_t%mp2_reset proc~energy_reset->proc~mp2_reset

Called by

proc~~energy_reset~~CalledByGraph proc~energy_reset energy_t%energy_reset proc~do_fragment_work do_fragment_work proc~do_fragment_work->proc~energy_reset proc~result_reset calculation_result_t%result_reset proc~result_reset->proc~energy_reset interface~do_fragment_work do_fragment_work interface~do_fragment_work->proc~do_fragment_work proc~result_destroy calculation_result_t%result_destroy proc~result_destroy->proc~result_reset proc~compute_energy_and_forces compute_energy_and_forces proc~compute_energy_and_forces->proc~result_destroy proc~hessian_coordinator hessian_coordinator proc~hessian_coordinator->proc~result_destroy proc~hessian_worker hessian_worker proc~hessian_worker->proc~result_destroy proc~node_worker node_worker proc~node_worker->interface~do_fragment_work proc~serial_fragment_processor serial_fragment_processor proc~serial_fragment_processor->interface~do_fragment_work proc~serial_gmbe_pie_processor serial_gmbe_pie_processor proc~serial_gmbe_pie_processor->interface~do_fragment_work proc~unfragmented_calculation unfragmented_calculation proc~unfragmented_calculation->interface~do_fragment_work proc~unfragmented_calculation->proc~result_destroy proc~xtb_calc_hessian xtb_method_t%xtb_calc_hessian proc~xtb_calc_hessian->proc~result_destroy interface~hessian_coordinator hessian_coordinator interface~hessian_coordinator->proc~hessian_coordinator interface~hessian_worker hessian_worker interface~hessian_worker->proc~hessian_worker interface~node_worker node_worker interface~node_worker->proc~node_worker interface~serial_fragment_processor serial_fragment_processor interface~serial_fragment_processor->proc~serial_fragment_processor interface~unfragmented_calculation unfragmented_calculation interface~unfragmented_calculation->proc~unfragmented_calculation proc~gmbe_run_serial gmbe_context_t%gmbe_run_serial proc~gmbe_run_serial->proc~serial_gmbe_pie_processor proc~distributed_unfragmented_hessian distributed_unfragmented_hessian proc~distributed_unfragmented_hessian->interface~hessian_coordinator proc~distributed_unfragmented_hessian->interface~hessian_worker proc~gmbe_run_distributed gmbe_context_t%gmbe_run_distributed proc~gmbe_run_distributed->interface~node_worker proc~mbe_run_distributed mbe_context_t%mbe_run_distributed proc~mbe_run_distributed->interface~node_worker proc~mbe_run_serial mbe_context_t%mbe_run_serial proc~mbe_run_serial->interface~serial_fragment_processor proc~run_unfragmented_calculation run_unfragmented_calculation proc~run_unfragmented_calculation->interface~unfragmented_calculation

Source Code

   subroutine energy_reset(this)
      !! Reset all energy components to zero
      class(energy_t), intent(inout) :: this
      this%scf = 0.0_dp
      call this%mp2%reset()
      call this%cc%reset()
   end subroutine energy_reset