qp2/src/casscf_cipsi/save_energy.irp.f

subroutine save_energy(E,pt2)
  implicit none
  BEGIN_DOC
! Saves the energy in |EZFIO|.
  END_DOC
  double precision, intent(in) :: E(N_states), pt2(N_states)
  call ezfio_set_casscf_cipsi_energy(E(1:N_states))
  call ezfio_set_casscf_cipsi_energy_pt2(E(1:N_states)+pt2(1:N_states))
end
added casscf_cipsi 2023-06-18 21:42:40 +02:00			`subroutine save_energy(E,pt2)`
			`implicit none`
			`BEGIN_DOC`
			`! Saves the energy in \|EZFIO\|.`
			`END_DOC`
			`double precision, intent(in) :: E(N_states), pt2(N_states)`
minor changes 2023-07-10 11:32:06 +02:00			`call ezfio_set_casscf_cipsi_energy(E(1:N_states))`
			`call ezfio_set_casscf_cipsi_energy_pt2(E(1:N_states)+pt2(1:N_states))`
added casscf_cipsi 2023-06-18 21:42:40 +02:00			`end`