diff --git a/plugins/MRCC_Utils/davidson.irp.f b/plugins/MRCC_Utils/davidson.irp.f index 49aff533..be8fbad5 100644 --- a/plugins/MRCC_Utils/davidson.irp.f +++ b/plugins/MRCC_Utils/davidson.irp.f @@ -116,6 +116,7 @@ subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nin write(iunit,'(A)') '' call write_int(iunit,N_st,'Number of states') call write_int(iunit,sze,'Number of determinants') + call write_int(iunit,istate,'Using dressing for state ') write(iunit,'(A)') '' write_buffer = '===== ' do i=1,N_st diff --git a/plugins/MRCC_Utils/mrcc_utils.irp.f b/plugins/MRCC_Utils/mrcc_utils.irp.f index 15c58e55..e1a91bd6 100644 --- a/plugins/MRCC_Utils/mrcc_utils.irp.f +++ b/plugins/MRCC_Utils/mrcc_utils.irp.f @@ -135,8 +135,9 @@ END_PROVIDER double precision, allocatable :: e_array(:) integer, allocatable :: iorder(:) - integer, parameter :: mrcc_state = 1 + integer :: mrcc_state + mrcc_state = N_states do j=1,N_states_diag do i=1,N_det CI_eigenvectors_dressed(i,j) = psi_coef(i,j) @@ -145,10 +146,8 @@ END_PROVIDER if (diag_algorithm == "Davidson") then - do i_state=1,N_states - call davidson_diag_mrcc(psi_det,CI_eigenvectors_dressed,CI_electronic_energy_dressed,& + call davidson_diag_mrcc(psi_det,CI_eigenvectors_dressed,CI_electronic_energy_dressed,& size(CI_eigenvectors_dressed,1),N_det,N_states_diag,N_int,output_determinants,mrcc_state) - enddo do j=1,N_states_diag call get_s2_u0(psi_det,CI_eigenvectors_dressed(1,j),N_det,size(CI_eigenvectors_dressed,1),CI_eigenvectors_s2_dressed(j)) enddo