allow for constant efield with Gaussian envelop (cp2k#3429)

hfp · May 24, 2024 · e3f64b7 · e3f64b7
1 parent 4da8881
commit e3f64b7
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Showing 2 changed files with 3 additions and 2 deletions.
diff --git a/src/efield_utils.F b/src/efield_utils.F
@@ -127,10 +127,11 @@ SUBROUTINE make_field(dft_control, field, sim_step, sim_time)
 
       c = 137.03599962875_dp
       field = 0._dp
+      nu = 0.0_dp
       nfield = SIZE(dft_control%efield_fields)
       DO i = 1, nfield
          efield => dft_control%efield_fields(i)%efield
-         IF (.NOT. efield%envelop_id == custom_env) nu = c/(efield%wavelength) !in case of a custom efield we do not need nu
+         IF (.NOT. efield%envelop_id == custom_env .AND. efield%wavelength > EPSILON(0.0_dp)) nu = c/(efield%wavelength) !in case of a custom efield we do not need nu
          strength = SQRT(efield%strength/(3.50944_dp*10.0_dp**16))
          IF (DOT_PRODUCT(efield%polarisation, efield%polarisation) == 0) THEN
             pol(:) = 1.0_dp/3.0_dp

diff --git a/src/motion/gopt_f_methods.F b/src/motion/gopt_f_methods.F
@@ -621,7 +621,7 @@ SUBROUTINE check_converg(ndf, dr, g, output_unit, conv, gopt_param, max_memory,
 
          ELSE
             WRITE (UNIT=output_unit, FMT="(T2,2A)") &
-               " Conv. for gradients        =     ", &
+               " Conv. for RMS gradients        =     ", &
                "              NO"
          END IF
          IF (PRESENT(pres_diff) .AND. PRESENT(pres_tol)) THEN