diff --git a/src/casscf/casscf.irp.f b/src/casscf/casscf.irp.f index c98bfc44..31baec18 100644 --- a/src/casscf/casscf.irp.f +++ b/src/casscf/casscf.irp.f @@ -78,8 +78,6 @@ program casscf enddo endif endif - generators_type = "CAS" - touch generators_type read_wf = .False. touch read_wf pt2_max = 0.015d0 diff --git a/src/casscf/cipsi_routines.irp.f b/src/casscf/cipsi_routines.irp.f index 58e95574..272a7116 100644 --- a/src/casscf/cipsi_routines.irp.f +++ b/src/casscf/cipsi_routines.irp.f @@ -19,6 +19,9 @@ subroutine run_cipsi_scf print*,'' call write_int(6,iteration,'CI STEP OF THE ITERATION = ') call write_double(6,pt2_max,'PT2 MAX = ') + !call cisd_guess_wf + generators_type = "CAS" + touch generators_type call run_stochastic_cipsi call change_orb_cipsi(converged,iteration,energy) if(iteration.gt.n_it_scf_max.and..not.converged)then diff --git a/src/casscf/cisd_routine.irp.f b/src/casscf/cisd_routine.irp.f index 86f56fc6..b7edd7c9 100644 --- a/src/casscf/cisd_routine.irp.f +++ b/src/casscf/cisd_routine.irp.f @@ -14,6 +14,22 @@ subroutine cisd_scf_iteration(converged,iteration,energy,thr) call change_orb_cisd(converged,iteration,energy,thr) end + +subroutine cisd_guess_wf + implicit none + call only_act_bitmask + N_det = N_det_generators + psi_coef = psi_coef_generators + psi_det = psi_det_generators + touch N_det psi_coef psi_det + generators_type = "HF" + touch generators_type + call run_cisd + touch N_det psi_coef psi_det psi_coef_sorted psi_det_sorted +end + + + subroutine change_orb_cisd(converged,iteration,energy,thr) implicit none double precision, intent(in) :: thr diff --git a/src/casscf/densities.irp.f b/src/casscf/densities.irp.f index fabb4d34..292067b4 100644 --- a/src/casscf/densities.irp.f +++ b/src/casscf/densities.irp.f @@ -56,7 +56,8 @@ BEGIN_PROVIDER [real*8, P0tuvx, (n_act_orb,n_act_orb,n_act_orb,n_act_orb) ] uu = list_act(u) do t = 1, n_act_orb tt = list_act(t) - P0tuvx(t,u,v,x) = state_av_act_two_rdm_openmp_spin_trace_mo(t,v,u,x) +! P0tuvx(t,u,v,x) = state_av_act_two_rdm_openmp_spin_trace_mo(t,v,u,x) + P0tuvx(t,u,v,x) = state_av_act_two_rdm_spin_trace_mo(t,v,u,x) enddo enddo enddo