diff --git a/src/Dets/SC2.irp.f b/src/Dets/SC2.irp.f index d0eeaedc..443d72d3 100644 --- a/src/Dets/SC2.irp.f +++ b/src/Dets/SC2.irp.f @@ -50,10 +50,10 @@ subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit) enddo endif - call write_time(output_SC2) - write(output_SC2,'(A)') '' - write(output_SC2,'(A)') 'CISD SC2' - write(output_SC2,'(A)') '========' + call write_time(output_Dets) + write(output_Dets,'(A)') '' + write(output_Dets,'(A)') 'CISD SC2' + write(output_Dets,'(A)') '========' !$OMP PARALLEL DEFAULT(NONE) & !$OMP SHARED(sze,N_st, & !$OMP H_jj_ref,Nint,dets_in,u_in) & @@ -120,7 +120,7 @@ subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit) enddo if(sze>1000)then - call davidson_diag_hjj(dets_in,u_in,H_jj_dressed,energies,dim_in,sze,N_st,Nint,output_SC2) + call davidson_diag_hjj(dets_in,u_in,H_jj_dressed,energies,dim_in,sze,N_st,Nint,output_Dets) else do i = 1,sze H_matrix_tmp(i,i) = H_jj_dressed(i) @@ -141,18 +141,18 @@ subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit) e_corr_array(i) = u_in(index_double(i),1)*inv_c0 * hij_double(i) e_corr_double += e_corr_array(i) enddo - write(output_SC2,'(A,I3)') 'SC2 Iteration ', iter - write(output_SC2,'(A)') '------------------' - write(output_SC2,'(A)') '' - write(output_SC2,'(A)') '===== ================' - write(output_SC2,'(A)') 'State Energy ' - write(output_SC2,'(A)') '===== ================' + write(output_Dets,'(A,I3)') 'SC2 Iteration ', iter + write(output_Dets,'(A)') '------------------' + write(output_Dets,'(A)') '' + write(output_Dets,'(A)') '===== ================' + write(output_Dets,'(A)') 'State Energy ' + write(output_Dets,'(A)') '===== ================' do i=1,N_st - write(output_SC2,'(I5,X,F16.10)') i, energies(i)+nuclear_repulsion + write(output_Dets,'(I5,X,F16.10)') i, energies(i)+nuclear_repulsion enddo - write(output_SC2,'(A)') '===== ================' - write(output_SC2,'(A)') '' - call write_double(output_SC2,(e_corr_double - e_corr_double_before),& + write(output_Dets,'(A)') '===== ================' + write(output_Dets,'(A)') '' + call write_double(output_Dets,(e_corr_double - e_corr_double_before),& 'Delta(E_corr)') converged = dabs(e_corr_double - e_corr_double_before) < 1.d-10 if (converged) then @@ -162,7 +162,7 @@ subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit) enddo - call write_time(output_SC2) + call write_time(output_Dets) end diff --git a/src/Dets/diagonalize_CI_SC2.irp.f b/src/Dets/diagonalize_CI_SC2.irp.f index 2f83d1ed..0265af2f 100644 --- a/src/Dets/diagonalize_CI_SC2.irp.f +++ b/src/Dets/diagonalize_CI_SC2.irp.f @@ -6,11 +6,11 @@ BEGIN_PROVIDER [ double precision, CI_SC2_energy, (N_states) ] integer :: j character*(8) :: st - call write_time(output_SC2) + call write_time(output_Dets) do j=1,N_states CI_SC2_energy(j) = CI_SC2_electronic_energy(j) + nuclear_repulsion write(st,'(I4)') j - call write_double(output_SC2,CI_SC2_energy(j),'Energy of state '//trim(st)) + call write_double(output_Dets,CI_SC2_energy(j),'Energy of state '//trim(st)) enddo END_PROVIDER @@ -32,7 +32,7 @@ END_PROVIDER call CISD_SC2(psi_det,CI_SC2_eigenvectors,CI_SC2_electronic_energy, & - size(CI_SC2_eigenvectors,1),N_det,N_states,N_int,output_SC2) + size(CI_SC2_eigenvectors,1),N_det,N_states,N_int,output_Dets) END_PROVIDER subroutine diagonalize_CI_SC2