Fixed RESPA/kspace/barostat bug in BOCS, DRUDE, and USER-MISC

2021-07-18 16:22:25 -03:00
parent fa7ae99511
commit 8ed608abbf
6 changed files with 20 additions and 0 deletions
--- a/src/BOCS/fix_bocs.cpp
+++ b/src/BOCS/fix_bocs.cpp
@ -1100,7 +1100,12 @@ void FixBocs::initial_integrate_respa(int /*vflag*/, int ilevel, int /*iloop*/)
    nve_x();
    if (pstat_flag) remap();
  }
+}

+/* ---------------------------------------------------------------------- */
+
+void FixBocs::pre_force_respa(int /*vflag*/, int ilevel, int /*iloop*/)
+{
  // if barostat, redo KSpace coeffs at outermost level,
  // since volume has changed