diff --git a/src/run_mopac.F90 b/src/run_mopac.F90 index 0add104e..ba9c4c94 100644 --- a/src/run_mopac.F90 +++ b/src/run_mopac.F90 @@ -128,6 +128,12 @@ subroutine run_mopac numcal0 = numcal job_no0 = job_no step_num0 = step_num +! other initialization to prevent hysteresis between API calls (add more as needed) + keywrd = ' ' + keywrd_txt = ' ' + keywrd_quoted = ' ' + refkey = ' ' + call summary("",-21) ! reset MOPAC's error handler !------------------------------------------------------------------------ tore = ios + iop + iod call fbx ! Factorials and Pascal's triangle (pure constants)