diff --git a/src/REAXFF/fix_qtpie_reaxff.cpp b/src/REAXFF/fix_qtpie_reaxff.cpp index 4066103152..8acf9af50c 100644 --- a/src/REAXFF/fix_qtpie_reaxff.cpp +++ b/src/REAXFF/fix_qtpie_reaxff.cpp @@ -13,7 +13,9 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Contributing author: Navraj S Lalli & Efstratios M Kritikos (Imperial College London) + Contributing authors: + Navraj S Lalli (Imperial College London) + Efstratios M Kritikos (California Institute of Technology) ------------------------------------------------------------------------- */ #include "fix_qtpie_reaxff.h" @@ -1158,7 +1160,7 @@ void FixQtpieReaxFF::calc_chi_eff() // use integral pre-screening for overlap calculations const double emin = find_min(gauss_exp,ntypes+1); - const double dist_cutoff = sqrt(pow(emin,-1.)*log(pow(M_PI/(2.*emin),3.)*pow(10.,2.*KSCREEN))); + const double dist_cutoff = sqrt(pow(emin,-1.0)*log(pow(M_PI/(2.0*emin),3.0)*pow(10.0,2.0*KSCREEN))); const double comm_cutoff = MAX(neighbor->cutneighmax,comm->cutghostuser); if(comm_cutoff < dist_cutoff/ANG_TO_BOHRRAD) {