diff --git a/src/excited_states.F b/src/excited_states.F index 86819995ff..f096f1db22 100644 --- a/src/excited_states.F +++ b/src/excited_states.F @@ -139,6 +139,7 @@ SUBROUTINE excited_state_energy(qs_env, calculate_forces) IF (unit_nr > 0) THEN WRITE (unit_nr, '(T2,A,A,A,A,A)') "!", REPEAT("-", 27), & " Excited State Energy ", REPEAT("-", 28), "!" + WRITE (unit_nr, '(T2,A,T75,I6)') "Results for Excited State Nr.", ABS(ex_env%state) WRITE (unit_nr, '(T2,A,T65,F16.10)') "Excitation Energy [Hartree] ", ex_env%evalue WRITE (unit_nr, '(T2,A,T65,F16.10)') "Total Energy [Hartree]", energy%total END IF diff --git a/src/min_basis_set.F b/src/min_basis_set.F index dfab1c002a..ed2b9c6dfe 100644 --- a/src/min_basis_set.F +++ b/src/min_basis_set.F @@ -108,6 +108,7 @@ SUBROUTINE create_minbas_set(qs_env, unit_nr, basis_type, primitive) CALL init_interaction_radii_orb_basis(refbasis, dft_control%qs_control%eps_pgf_orb) CALL add_basis_set_to_container(qs_kind%basis_sets, refbasis, btype) END IF + CALL get_qs_kind(qs_kind=qs_kind, basis_set=refbasis, basis_type=btype) END IF IF (unit_nr > 0) THEN CALL get_gto_basis_set(refbasis, name=bname, nsgf=nsgf) diff --git a/src/qs_scf_output.F b/src/qs_scf_output.F index 36c2104278..83b8137105 100644 --- a/src/qs_scf_output.F +++ b/src/qs_scf_output.F @@ -774,11 +774,6 @@ SUBROUTINE qs_scf_print_scf_summary(output_unit, rho, qs_charges, energy, nelect WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") & "Mulliken restraint energy: ", energy%mulliken END IF - IF (qs_env%excited_state) THEN - IF (energy%excited_state /= 0.0_dp) & - WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") & - "Excited State energy: ", energy%excited_state - END IF IF (dft_control%qs_control%semi_empirical) THEN WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") & "Total energy [eV]: ", energy%total*evolt diff --git a/src/qs_tddfpt2_methods.F b/src/qs_tddfpt2_methods.F index 713675709d..f3dbddba68 100644 --- a/src/qs_tddfpt2_methods.F +++ b/src/qs_tddfpt2_methods.F @@ -242,10 +242,6 @@ SUBROUTINE tddfpt(qs_env, calc_forces) NULLIFY (gs_mos) CALL tddfpt_init_mos(qs_env, gs_mos, log_unit) - CALL cp_print_key_finished_output(log_unit, & - logger, & - tddfpt_print_section, & - "PROGRAM_BANNER") ! obtain corrected KS-matrix CALL tddfpt_oecorr(qs_env, gs_mos, matrix_ks_oep) @@ -491,6 +487,11 @@ SUBROUTINE tddfpt(qs_env, calc_forces) CALL cp_fm_release(evects) CALL cp_fm_release(S_evects) + CALL cp_print_key_finished_output(log_unit, & + logger, & + tddfpt_print_section, & + "PROGRAM_BANNER") + DEALLOCATE (evals, ostrength) IF (tddfpt_control%kernel == tddfpt_kernel_full) THEN