Merge pull request #345 from Ydrnan/dev-stable-properties

fix transition numbering
QuantumPackage · Sep 5, 2024 · 9ea46e4 · 9ea46e4
2 parents 01331ff + aa213ea
commit 9ea46e4
Showing 1 changed file with 3 additions and 4 deletions.
diff --git 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, ', <S^2>=', 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