diff --git a/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f b/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f index 4a8be2e7..def4133d 100644 --- a/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f +++ b/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f @@ -26,6 +26,7 @@ END_PROVIDER if(testTeethBuilding(pt2_minDetInFirstTeeth, pt2_N_teeth)) exit end do end if + print *, pt2_N_teeth END_PROVIDER diff --git a/plugins/dress_zmq/dress_general.irp.f b/plugins/dress_zmq/dress_general.irp.f index 9c728b6a..a3af5f92 100644 --- a/plugins/dress_zmq/dress_general.irp.f +++ b/plugins/dress_zmq/dress_general.irp.f @@ -30,7 +30,7 @@ subroutine run_dressing(N_st,energy) iteration = 0 do while (delta_E > thresh_dress) N_det_delta_ij = N_det - touch N_det_delta_ij + touch N_det_delta_ij iteration += 1 print *, '===============================================' print *, 'Iteration', iteration, '/', n_it_dress_max @@ -38,12 +38,12 @@ subroutine run_dressing(N_st,energy) print *, '' E_old = dress_e0_denominator(1) !sum(ci_energy_dressed(1:N_states)) !print *, "DELTA IJ", delta_ij(1,1,1) - if(.true.) dummy = delta_ij_tmp(1,1,1) + !if(.true.) provide delta_ij_tmp if(.true.) call delta_ij_done() do i=1,N_st if(.true.) call write_double(6,ci_energy_dressed(i),"Energy") enddo - if(.true.) call diagonalize_ci_dressed + call diagonalize_ci_dressed E_new = dress_e0_denominator(1) !sum(ci_energy_dressed(1:N_states)) delta_E = (E_new - E_old)/dble(N_states) diff --git a/plugins/dress_zmq/dressing.irp.f b/plugins/dress_zmq/dressing.irp.f index efd73874..88b93a23 100644 --- a/plugins/dress_zmq/dressing.irp.f +++ b/plugins/dress_zmq/dressing.irp.f @@ -89,8 +89,8 @@ BEGIN_PROVIDER [ double precision, delta_ij_tmp, (N_states,N_det_delta_ij,2) ] !if(N_det_delta_ij /= N_det) return - cnt += 1 - if(mod(cnt,2) == 0) return + !cnt += 1 + !if(mod(cnt,2) == 0) return if(.true.) then allocate(dress(N_states), del(N_states, N_det_delta_ij), del_s2(N_states, N_det_delta_ij)) @@ -98,13 +98,6 @@ BEGIN_PROVIDER [ double precision, delta_ij_tmp, (N_states,N_det_delta_ij,2) ] delta_ij_tmp = 0d0 E_CI_before(:) = dress_E0_denominator(:) + nuclear_repulsion - !threshold_selectors = 1.d0 - !:threshold_generators = 1d0 -! if(errr /= 0d0) then -! errr = errr / 2d0 -! else -! errr = 1d-4 -! end if relative_error = 1.d-5 call write_double(6,relative_error,"Convergence of the stochastic algorithm")