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Fix for extep when NULL or only some elements from potential file are used. #1494

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merged 2 commits into from Jun 11, 2019
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Fix for extep when NULL or only some elements from potential file are used. #1494

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e9b4ab7
Fixed potential file parsing when NULL or only some elements are used.
mkanski Jun 5, 2019
40a2f27
Fix a few more issues resulting from "nelements != atom->types"
akohlmey Jun 5, 2019
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25 changes: 18 additions & 7 deletions src/USER-MISC/pair_extep.cpp
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Expand Up @@ -19,6 +19,7 @@
#include <cstdio>
#include <cstdlib>
#include <cstring>
#include <cctype>
#include "pair_extep.h"
#include "atom.h"
#include "neighbor.h"
Expand Down Expand Up @@ -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
Expand Down Expand Up @@ -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
Expand Down Expand Up @@ -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];
Expand Down