diff --git a/src/casscf_cipsi/casscf.irp.f b/src/casscf_cipsi/casscf.irp.f index a2f3c5a7..02954ebf 100644 --- a/src/casscf_cipsi/casscf.irp.f +++ b/src/casscf_cipsi/casscf.irp.f @@ -17,14 +17,14 @@ end subroutine run implicit none double precision :: energy_old, energy, pt2_max_before, ept2_before,delta_E - logical :: converged,state_following_casscf_save + logical :: converged,state_following_casscf_cipsi_save integer :: iteration converged = .False. energy = 0.d0 mo_label = "MCSCF" iteration = 1 - state_following_casscf_save = state_following_casscf + state_following_casscf_cipsi_save = state_following_casscf state_following_casscf = .True. touch state_following_casscf ept2_before = 0.d0 @@ -44,8 +44,8 @@ subroutine run call write_double(6,energy,'CAS-SCF energy = ') if(n_states == 1)then double precision :: E_PT2, PT2 - call ezfio_get_casscf_energy_pt2(E_PT2) - call ezfio_get_casscf_energy(PT2) + call ezfio_get_casscf_cipsi_energy_pt2(E_PT2) + call ezfio_get_casscf_cipsi_energy(PT2) PT2 -= E_PT2 call write_double(6,E_PT2,'E + PT2 energy = ') call write_double(6,PT2,' PT2 = ') @@ -98,7 +98,7 @@ subroutine run SOFT_TOUCH pt2_max endif if(iteration .gt. 3)then - state_following_casscf = state_following_casscf_save + state_following_casscf = state_following_casscf_cipsi_save soft_touch state_following_casscf endif endif diff --git a/src/casscf_cipsi/save_energy.irp.f b/src/casscf_cipsi/save_energy.irp.f index 8729c5af..18750c3d 100644 --- a/src/casscf_cipsi/save_energy.irp.f +++ b/src/casscf_cipsi/save_energy.irp.f @@ -4,6 +4,6 @@ subroutine save_energy(E,pt2) ! Saves the energy in |EZFIO|. END_DOC double precision, intent(in) :: E(N_states), pt2(N_states) - call ezfio_set_casscf_energy(E(1:N_states)) - call ezfio_set_casscf_energy_pt2(E(1:N_states)+pt2(1: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