diff --git a/src/surfacehop.F90 b/src/surfacehop.F90 index 840d8407..8741f389 100644 --- a/src/surfacehop.F90 +++ b/src/surfacehop.F90 @@ -176,7 +176,7 @@ subroutine sh_init(x, y, z, vx, vy, vz) call force_clas(dum_fx, dum_fy, dum_fz, x, y, z, dum_eclas, pot) ! open nacme_all.dat for all but baeck-an couplings - if (inac /= 1) call nacmefile_init() + if (inac /= 1) call nacmefile_init() ! When restarting, initial SH WF was already read from the restart file if (irest == 0) then diff --git a/tests/SH_BAECK-AN/mini.xyz b/tests/SH_BAECK-AN/mini.xyz index 498b77c8..d934d84d 100644 --- a/tests/SH_BAECK-AN/mini.xyz +++ b/tests/SH_BAECK-AN/mini.xyz @@ -1,4 +1,4 @@ 2 -Time step: 2520 Sim. Time [au] 6300.00 +Time step: 2520 Sim. Time [au] I -0.66505977E+00 0.00000000E+00 0.00000000E+00 Na 0.62994661E+01 0.00000000E+00 0.00000000E+00 diff --git a/tests/SH_BAECK-AN/velocities.in b/tests/SH_BAECK-AN/velocities.in index b69cd7e6..91c0206b 100644 --- a/tests/SH_BAECK-AN/velocities.in +++ b/tests/SH_BAECK-AN/velocities.in @@ -1,4 +1,4 @@ - 2 -Time step: 2520 -I -0.2136638718E-03 0.0000000000E+00 0.0000000000E+00 -Na 0.1179433635E-02 0.0000000000E+00 0.0000000000E+00 + 2 +Time step: 2520 Sim. Time [au] +I -0.21366387E-03 0.00000000E+00 0.00000000E+00 +Na 0.11794336E-02 0.00000000E+00 0.00000000E+00