EMD: output (#3373)

cp2k · Apr 26, 2024 · 613b5c7 · 613b5c7
1 parent cd0efa8
commit 613b5c7
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Showing 2 changed files with 12 additions and 7 deletions.
diff --git a/src/efield_utils.F b/src/efield_utils.F
@@ -234,7 +234,6 @@ SUBROUTINE calculate_ecore_efield(qs_env, calculate_forces)
                   CALL get_qs_env(qs_env=qs_env, force=force)
                   force(ikind)%efield(:, iatom) = force(ikind)%efield(:, iatom) - field*zeff
                END IF
-!               END IF
             END DO
 
          END DO

diff --git a/src/emd/rt_propagation_output.F b/src/emd/rt_propagation_output.F
@@ -860,18 +860,23 @@ SUBROUTINE print_field_applied(qs_env, dft_section)
 
          IF (new_file) THEN
             IF (dft_control%apply_efield_field) THEN
-               WRITE (UNIT=unit_nr, FMT='("#",5X,A,8X,A,3(6X,A))') "Step Nr.", "Time[fs]", " Field X", " Field Y", " Field Z"
+               WRITE (UNIT=unit_nr, FMT='("#",5X,A,8X,A,3(6X,A))') "Step Nr.", "Time[fs]", " Field X", "   Field Y", "   Field Z"
             ELSE IF (dft_control%apply_vector_potential) THEN
-               WRITE (UNIT=unit_nr, FMT='("#",5X,A,8X,A,6(6X,A))') "Step Nr.", "Time[fs]", " Field X", " Field Y", " Field Z", &
-                  "Vec. Pot. X", "Vec. Pot. Y", "Vec. Pot. Z"
+               WRITE (UNIT=unit_nr, FMT='("#",5X,A,8X,A,6(6X,A))') "Step Nr.", "Time[fs]", " Field X", "   Field Y", "   Field Z", &
+                  "  Vec. Pot. X", "  Vec. Pot. Y", "    Vec. Pot. Z"
             END IF
          END IF
 
+         field = 0.0_dp
          IF (dft_control%apply_efield_field) THEN
             CALL make_field(dft_control, field, qs_env%sim_step, qs_env%sim_time)
-            WRITE (UNIT=unit_nr, FMT="(I10,F20.6,3(E16.8,1X))") i_step, i_step*rtp%dt*femtoseconds, field(1), field(2), field(3)
+            WRITE (UNIT=unit_nr, FMT="(I10,F16.6,3(F16.8,1X))") qs_env%sim_step, qs_env%sim_time*femtoseconds, &
+               field(1), field(2), field(3)
+!            DO i=1,3
+!               IF (ABS(field(i))< 10E-10) field(i) = 0.0_dp
+!            END IF
          ELSE IF (dft_control%apply_vector_potential) THEN
-            WRITE (UNIT=unit_nr, FMT="(I10,F20.6,6(E16.8,1X))") i_step, i_step*rtp%dt*femtoseconds, &
+            WRITE (UNIT=unit_nr, FMT="(I10,F16.6,6(F16.8,1X))") qs_env%sim_step, qs_env%sim_time*femtoseconds, &
                dft_control%rtp_control%field(1), dft_control%rtp_control%field(2), dft_control%rtp_control%field(3), &
                dft_control%rtp_control%vec_pot(1), dft_control%rtp_control%vec_pot(2), dft_control%rtp_control%vec_pot(3)
          END IF
@@ -933,7 +938,8 @@ SUBROUTINE print_rtp_energy_components(qs_env, dft_section)
 
          END IF
          WRITE (UNIT=unit_nr, FMT="(I10,F20.6,10(F20.9))") &
-            i_step, i_step*rtp%dt*femtoseconds, energy%total, energy%core, energy%core_overlap, energy%hartree, energy%exc, &
+            qs_env%sim_step, qs_env%sim_time*femtoseconds, &
+            energy%total, energy%core, energy%core_overlap, energy%hartree, energy%exc, &
             energy%hartree_1c, energy%exc1, energy%exc_aux_fit, energy%exc1_aux_fit, energy%efield_core
 
       END IF