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Merge pull request #1494 from mkanski/extep_hybrid 

Fix for extep when NULL or only some elements from potential file are used.
This commit is contained in:
Axel Kohlmeyer 2019-06-10 20:04:24 -04:00 committed by GitHub
parent e72ac92a7f 40a2f275c2
commit 8d985e53f4
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GPG Key ID: 4AEE18F83AFDEB23
1 changed files with 18 additions and 7 deletions
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25
src/USER-MISC/pair_extep.cpp
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@ -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];