diff --git a/plugins/Full_CI/NEEDED_CHILDREN_MODULES b/plugins/Full_CI/NEEDED_CHILDREN_MODULES index ad5f053f..47edd940 100644 --- a/plugins/Full_CI/NEEDED_CHILDREN_MODULES +++ b/plugins/Full_CI/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -Perturbation Selectors_full Generators_full Davidson +Perturbation Selectors_full Generators_full Davidson MRPT_Utils diff --git a/plugins/MRPT/MRPT_Utils.main.irp.f b/plugins/MRPT/MRPT_Utils.main.irp.f index ab7a0ccb..d78fd724 100644 --- a/plugins/MRPT/MRPT_Utils.main.irp.f +++ b/plugins/MRPT/MRPT_Utils.main.irp.f @@ -31,8 +31,16 @@ subroutine routine_3 if(save_heff_eigenvectors)then call save_wavefunction_general(N_det_ref,N_states_diag_heff,psi_ref,N_det_ref,CI_dressed_pt2_new_eigenvectors) endif -! print*, 'neutral = ',psi_ref_coef(1,1),CI_dressed_pt2_new_eigenvectors(1,1) -! print*, 'ionic = ',psi_ref_coef(3,1),CI_dressed_pt2_new_eigenvectors(3,1) + if(N_states.gt.1)then + print*, 'Energy differences : E(0) - E(i)' + do i = 2, N_States + print*,'State',i + write(*,'(A12,X,I3,A3,XX,F20.16)') ' S^2 ', i,' = ', CI_dressed_pt2_new_eigenvectors_s2(i) + write(*,'(A12,X,I3,A3,XX,F20.16)') 'Variational ', i,' = ', psi_ref_average_value(1) - psi_ref_average_value(i) + write(*,'(A12,X,I3,A3,XX,F20.16)') 'Perturbative', i,' = ', psi_ref_average_value(1)+second_order_pt_new(1) - (psi_ref_average_value(i)+second_order_pt_new(i)) + write(*,'(A12,X,I3,A3,XX,F20.16)') 'Dressed ', i,' = ', CI_dressed_pt2_new_energy(1) - CI_dressed_pt2_new_energy(i) + enddo + endif end diff --git a/plugins/MRPT_Utils/ezfio_interface.irp.f b/plugins/MRPT_Utils/ezfio_interface.irp.f index 91c7ea63..6c015ef9 100644 --- a/plugins/MRPT_Utils/ezfio_interface.irp.f +++ b/plugins/MRPT_Utils/ezfio_interface.irp.f @@ -1,6 +1,6 @@ ! DO NOT MODIFY BY HAND ! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py -! from file /home/giner/qp_bis/quantum_package/src/MRPT_Utils/EZFIO.cfg +! from file /home/giner/qp_fork/quantum_package/src/MRPT_Utils/EZFIO.cfg BEGIN_PROVIDER [ logical, do_third_order_1h1p ] diff --git a/plugins/MRPT_Utils/mrpt_utils.irp.f b/plugins/MRPT_Utils/mrpt_utils.irp.f index cc62295f..5cf67eb6 100644 --- a/plugins/MRPT_Utils/mrpt_utils.irp.f +++ b/plugins/MRPT_Utils/mrpt_utils.irp.f @@ -198,7 +198,7 @@ enddo second_order_pt_new_2h2p(i_state) = contrib_2h2p(i_state) enddo - print*, '2h2p = ',contrib_2h2p(:) + print*, '2h2p = ',contrib_2h2p ! ! 2h2p old fashion ! delta_ij_tmp = 0.d0 @@ -229,7 +229,6 @@ call i_h_j(psi_ref(1,1,i),psi_ref(1,1,j),N_int,hij) hmatrix(i,j) = hij enddo - print*, hmatrix(i,i), h00 hmatrix(i,i) += - h00 enddo do i = 1, N_det_ref @@ -240,6 +239,13 @@ print*, '' do i_state = 1, N_states print*,'state ',i_state + do i = 1, N_det_ref + do j = 1, N_det_Ref + call i_h_j(psi_ref(1,1,i),psi_ref(1,1,j),N_int,hij) + hmatrix(i,j) = hij + enddo + hmatrix(i,i) += - h00 + enddo do i = 1, N_det_ref write(*,'(1000(F16.10,x))')delta_ij(i,:,i_state) do j = 1 , N_det_ref