program CIS_D implicit none integer :: i print*,'MP2_dresssing=',mp2_dressing print*,'standard_doubles=',standard_doubles print*,'n_state_CIS=',n_state_CIS print*,'n_core_cis=',n_core_cis print*,'n_act_cis=',n_act_cis print*,'' print*,'nuc repulsion E=',nuclear_repulsion if (mp2_dressing==.true.) then print*,'correlation E=',MP2_corr_energy else print*,'correlation E=',EN2_corr_energy endif do i = 1,n_state_CIS print*,'' print*,'i = ',i print*,'CIS = ',eigenvalues_CIS(i) print*,'CIS(DdT)= ',eigenvalues_CIS_dress_D(i) print*,'s2(DdT) = ',s_2_CIS_dress_D(i) print*,' = ',CIS_states_properties(1,i) print*,' = ',CIS_states_properties(2,i) print*,' = ',CIS_states_properties(3,i) print*,' = ',CIS_states_properties(4,i) print*,' = ',CIS_states_properties(5,i) print*,' = ',CIS_states_properties(6,i) print*,'' enddo double precision :: delta_E_CIS,delta_E_CIS_D,convert convert = 1.d0 print*,'Excitation energies : CIS CIS_D (Hartree)' do i = 2, n_state_CIS delta_E_CIS = eigenvalues_CIS(i) - eigenvalues_CIS(1) delta_E_CIS_D = eigenvalues_CIS_dress_D(i) - eigenvalues_CIS_dress_D(1) write(*,'(I3,xxxxxxxxxxxxxxxx,5(F16.5,x))')i,delta_E_CIS*convert,delta_E_CIS_D*convert enddo convert = 27.2114d0 print*,'Excitation energies : CIS CIS_D (eV)' do i = 2, n_state_CIS delta_E_CIS = eigenvalues_CIS(i) - eigenvalues_CIS(1) delta_E_CIS_D = eigenvalues_CIS_dress_D(i) - eigenvalues_CIS_dress_D(1) write(*,'(I3,xxxxxxxxxxxxxxxx,5(F16.6,x))')i,delta_E_CIS*convert,delta_E_CIS_D*convert enddo convert = 219475d0 print*,'Excitation energies : CIS CIS_D (cm-1)' do i = 2, n_state_CIS delta_E_CIS = eigenvalues_CIS(i) - eigenvalues_CIS(1) delta_E_CIS_D = eigenvalues_CIS_dress_D(i) - eigenvalues_CIS_dress_D(1) write(*,'(I3,xxxxxxxxxxxxxxxx,5(F16.1,x))')i,delta_E_CIS*convert,delta_E_CIS_D*convert enddo convert = 627.51d0 print*,'Excitation energies : CIS CIS_D (Kcal/mol)' do i = 2, n_state_CIS delta_E_CIS = eigenvalues_CIS(i) - eigenvalues_CIS(1) delta_E_CIS_D = eigenvalues_CIS_dress_D(i) - eigenvalues_CIS_dress_D(1) write(*,'(I3,xxxxxxxxxxxxxxxx,5(F16.5,x))')i,delta_E_CIS*convert,delta_E_CIS_D*convert enddo !if(save_all_dm_cis)then ! call save_all_density_matrix !endif end