diff --git a/src/KOKKOS/pair_reaxff_kokkos.h b/src/KOKKOS/pair_reaxff_kokkos.h index e60533f61e..bfa4e6fb4a 100644 --- a/src/KOKKOS/pair_reaxff_kokkos.h +++ b/src/KOKKOS/pair_reaxff_kokkos.h @@ -37,8 +37,6 @@ PairStyle(reax/c/kk/host,PairReaxFFKokkos); #define HB_THRESHOLD 1e-2 // 0.01 #define MAX_BONDS 30 -#define SQR(x) ((x)*(x)) - #include "reaxff_inline.h" namespace LAMMPS_NS { diff --git a/src/REAXFF/fix_qeq_reaxff.cpp b/src/REAXFF/fix_qeq_reaxff.cpp index 8c3b7df190..06c9414fbd 100644 --- a/src/REAXFF/fix_qeq_reaxff.cpp +++ b/src/REAXFF/fix_qeq_reaxff.cpp @@ -53,9 +53,7 @@ public: const char *what() const noexcept { return message.c_str(); } }; -#define EV_TO_KCAL_PER_MOL 14.4 -#define SQR(x) ((x)*(x)) -#define CUBE(x) ((x)*(x)*(x)) +static constexpr double EV_TO_KCAL_PER_MOL = 14.4; static const char cite_fix_qeq_reaxff[] = "fix qeq/reaxff command:\n\n" @@ -689,7 +687,7 @@ double FixQEqReaxFF::calculate_H(double r, double gamma) Taper = Taper * r + Tap[0]; denom = r * r * r + gamma; - denom = pow(denom,0.3333333333333); + denom = pow(denom,1.0/3.0); return Taper * EV_TO_KCAL_PER_MOL / denom; }