diff --git a/src/ELECTRODE/electrode_math.h b/src/ELECTRODE/electrode_math.h index 0c13076c70..4a3cb7bac4 100644 --- a/src/ELECTRODE/electrode_math.h +++ b/src/ELECTRODE/electrode_math.h @@ -19,9 +19,10 @@ #define LMP_ELECTRODE_MATH_H #include "ewald_const.h" -#include "math.h" #include "math_const.h" +#include + namespace LAMMPS_NS { using namespace EwaldConst; @@ -30,7 +31,7 @@ namespace ElectrodeMath { static double safe_erfc(double x) { - if (x > ERFCMAX) return 0.; + if (x > ERFCMAX) return 0.0; double expm2 = exp(-x * x); double t = 1.0 / (1.0 + EWALD_P * x); return t * (A1 + t * (A2 + t * (A3 + t * (A4 + t * A5)))) * expm2; @@ -39,14 +40,14 @@ namespace ElectrodeMath { static double safe_derfcr(double x, double &erfc) { if (x > ERFCMAX) { - erfc = 0.; - return 0.; + erfc = 0.0; + return 0.0; } double x2 = x * x; double expm2 = exp(-x2); double t = 1.0 / (1.0 + EWALD_P * x); erfc = t * (A1 + t * (A2 + t * (A3 + t * (A4 + t * A5)))) * expm2; - return -erfc - 2 * expm2 * x / MathConst::MY_PIS; + return -erfc - 2.0 * expm2 * x / MathConst::MY_PIS; } } // namespace ElectrodeMath diff --git a/src/ELECTRODE/electrode_vector.cpp b/src/ELECTRODE/electrode_vector.cpp index 10125f6325..fc2cca5e46 100644 --- a/src/ELECTRODE/electrode_vector.cpp +++ b/src/ELECTRODE/electrode_vector.cpp @@ -170,11 +170,11 @@ void ElectrodeVector::pair_contribution(double *vector) if (rsq >= cutsq[itype][jtype]) continue; double const eta_j = etaflag ? atom->dvector[eta_index][j] : eta; double etaij; - if (i_in_sensor && j_in_sensor) + if (i_in_sensor && j_in_sensor) { etaij = eta_i * eta_j / sqrt(eta_i * eta_i + eta_j * eta_j); - else if (i_in_sensor) + } else if (i_in_sensor) { etaij = eta_i; - else { + } else { assert(j_in_sensor); etaij = eta_j; }