Improve TDDFPT output for MD and state following (cp2k#3302)

hfp · Mar 6, 2024 · dca71f4 · dca71f4
1 parent 0833382
commit dca71f4
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Showing 4 changed files with 7 additions and 9 deletions.
diff --git 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
@@ -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
@@ -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
@@ -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