From aa213eacf9edd1f69adc042ea1d9343fa37a0233 Mon Sep 17 00:00:00 2001 From: ydamour Date: Thu, 5 Sep 2024 11:00:01 +0200 Subject: [PATCH] fix transition numbering --- src/mol_properties/print_properties.irp.f | 7 +++---- 1 file changed, 3 insertions(+), 4 deletions(-) diff --git a/src/mol_properties/print_properties.irp.f b/src/mol_properties/print_properties.irp.f index af413a88..c392c148 100644 --- a/src/mol_properties/print_properties.irp.f +++ b/src/mol_properties/print_properties.irp.f @@ -100,7 +100,7 @@ subroutine print_transition_dipole_moment dip_str = d_x**2 + d_y**2 + d_z**2 d = multi_s_dipole_moment(istate,jstate) f = 2d0/3d0 * d * d * dabs(ci_energy_no_diag(istate) - ci_energy_no_diag(jstate)) - write(*,'(I4,I4,A4,I3,6(F12.6))') (istate-1), (jstate-1), ' ->', (istate-1), d_x, d_y, d_z, d, dip_str, f + write(*,'(I4,I4,A4,I3,6(F12.6))') (jstate -1) * (2*N_states-jstate)/2 + istate - jstate, (jstate-1), ' ->', (istate-1), d_x, d_y, d_z, d, dip_str, f enddo enddo @@ -117,7 +117,7 @@ subroutine print_transition_dipole_moment dip_str = d_x**2 + d_y**2 + d_z**2 f = 2d0/3d0 * d * d * dabs(ci_energy_no_diag(istate) - ci_energy_no_diag(jstate)) d = multi_s_dipole_moment(istate,jstate) * au_to_D - write(*,'(I4,I4,A4,I3,6(F12.6))') (istate-1), (jstate-1), ' ->', (istate-1), d_x, d_y, d_z, d, dip_str, f + write(*,'(I4,I4,A4,I3,6(F12.6))') (jstate -1) * (2*N_states-jstate)/2 + istate - jstate, (jstate-1), ' ->', (istate-1), d_x, d_y, d_z, d, dip_str, f enddo enddo print*,'==============================================' @@ -181,10 +181,9 @@ subroutine print_oscillator_strength ! Mixed gauge f_m = 2d0/3d0 * d * v - write(*,'(A19,I3,A9,F10.6,A5,F7.1,A10,F9.6,A6,F9.6,A6,F9.6,A8,F7.3)') ' # Transition n.', (istate-1), ': Excit.=', dabs((ci_energy_no_diag(istate) - ci_energy_no_diag(jstate)))*ha_to_ev, & + write(*,'(A19,I3,A9,F10.6,A5,F7.1,A10,F9.6,A6,F9.6,A6,F9.6,A8,F7.3)') ' # Transition n.', (jstate -1) * (2*N_states-jstate)/2 + istate - jstate, ': Excit.=', dabs((ci_energy_no_diag(istate) - ci_energy_no_diag(jstate)))*ha_to_ev, & ' eV ( ',dabs((ci_energy_no_diag(istate) - ci_energy_no_diag(jstate)))*Ha_to_nm,' nm), f_l=',f_l, ', f_v=', f_v, ', f_m=', f_m, ', =', s2_values(istate) !write(*,'(I4,I4,A4,I3,A6,F6.1,A6,F6.1)') (istate-1), (jstate-1), ' ->', (istate-1), ', %T1=', percent_exc(2,istate), ', %T2=',percent_exc(3,istate) - enddo enddo