using int instead of size_t should be more efficient and range doesn't seem to be needed (cf86334f) · Commits · 郑智淋 / lammps

src/USER-MISC/pair_extep.cpp

+6 −6

Original line number	Diff line number	Diff line
		@@ -1075,10 +1075,10 @@ void PairExTeP::costheta_d(double *rij_hat, double rij,
		// initialize spline for F_corr (based on PairLCBOP::F_conj)

		void PairExTeP::spline_init() {
		for ( size_t iel=0; iel<atom->ntypes; iel++) {
		for ( size_t jel=0; jel<atom->ntypes; jel++) {
		for ( size_t N_ij=0; N_ij<4; N_ij++ ) {
		for ( size_t N_ji=0; N_ji<4; N_ji++ ) {
		for ( int iel=0; iel<atom->ntypes; iel++) {
		for ( int jel=0; jel<atom->ntypes; jel++) {
		for ( int N_ij=0; N_ij<4; N_ij++ ) {
		for ( int N_ji=0; N_ji<4; N_ji++ ) {
		TF_corr_param &f = F_corr_param[iel][jel][N_ij][N_ji];

		// corner points for each spline function
		@@ -1150,8 +1150,8 @@ double PairExTeP::F_corr(int iel, int jel, double Ndij, double Ndji, double *dFN

		// compute F_XY

		size_t Ndij_int = static_cast<size_t>( floor( Ndij ) );
		size_t Ndji_int = static_cast<size_t>( floor( Ndji ) );
		int Ndij_int = static_cast<int>( floor( Ndij ) );
		int Ndji_int = static_cast<int>( floor( Ndji ) );
		double x = Ndij - Ndij_int;
		double y = Ndji - Ndji_int;
		TF_corr_param &f = F_corr_param[iel][jel][Ndij_int][Ndji_int];