Merge pull request #1494 from mkanski/extep_hybrid (8d985e53) · Commits · 郑智淋 / lammps

src/USER-MISC/pair_extep.cpp

+18 −7

Original line number	Diff line number	Diff line
		@@ -19,6 +19,7 @@
		#include <cstdio>
		#include <cstdlib>
		#include <cstring>
		#include <cctype>
		#include "pair_extep.h"
		#include "atom.h"
		#include "neighbor.h"
		@@ -705,7 +706,7 @@ void PairExTeP::read_file(char *file)
		error->all(FLERR,"Illegal ExTeP parameter");

		nparams++;
		if (nparams >= pow(atom->ntypes,3)) break;
		if (nparams >= pow(nelements,3)) break;
		}

		// deallocate words array
		@@ -746,14 +747,24 @@ void PairExTeP::read_file(char *file)
		nwords = atom->count_words(line);
		if (nwords == 0) continue;

		if (nwords != params_per_line)
		error->all(FLERR,"Incorrect format in ExTeP potential file");

		// words = ptrs to all words in line

		nwords = 0;
		words[nwords++] = strtok(line," \t\n\r\f");
		while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue;
		while ((nwords < params_per_line)
		&& (words[nwords++] = strtok(NULL," \t\n\r\f"))) continue;

		// skip line if it is a leftover from the previous section,
		// which can be identified by having 3 elements (instead of 2)
		// as first words.

		if (isupper(words[0][0]) && isupper(words[1][0]) && isupper(words[2][0]))
		continue;

		// need to have two elements followed by a number in each line
		if (!(isupper(words[0][0]) && isupper(words[1][0])
		&& !isupper(words[2][0])))
		error->all(FLERR,"Incorrect format in ExTeP potential file");

		// ielement,jelement = 1st args
		// if all 3 args are in element list, then parse this line
		@@ -1074,8 +1085,8 @@ void PairExTeP::costheta_d(double *rij_hat, double rij,
		// initialize spline for F_corr (based on PairLCBOP::F_conj)

		void PairExTeP::spline_init() {
		for ( int iel=0; iel<atom->ntypes; iel++) {
		for ( int jel=0; jel<atom->ntypes; jel++) {
		for ( int iel=0; iel<nelements; iel++) {
		for ( int jel=0; jel<nelements; 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];

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