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avoid passing uninitialized data

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This commit is contained in:
Axel Kohlmeyer
2024-07-18 13:23:20 -04:00
parent 3b022e86db
commit 517681eb1e
1 changed files with 5 additions and 0 deletions
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5
src/KSPACE/pair_coul_streitz.cpp
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@ -690,6 +690,7 @@ void *PairCoulStreitz::extract(const char *str, int &dim)
}
if (strcmp(str,"chi") == 0 && qeq_x) {
dim = 1;
qeq_x[0] = 0.0;
for (int i = 1; i <= atom->ntypes; i++)
if (map[i] >= 0) qeq_x[i] = params[map[i]].chi;
else qeq_x[i] = 0.0;
@ -697,6 +698,7 @@ void *PairCoulStreitz::extract(const char *str, int &dim)
}
if (strcmp(str,"eta") == 0 && qeq_j) {
dim = 1;
qeq_j[0] = 0.0;
for (int i = 1; i <= atom->ntypes; i++)
if (map[i] >= 0) qeq_j[i] = params[map[i]].eta;
else qeq_j[i] = 0.0;
@ -704,6 +706,7 @@ void *PairCoulStreitz::extract(const char *str, int &dim)
}
if (strcmp(str,"gamma") == 0 && qeq_g) {
dim = 1;
qeq_g[0] = 0.0;
for (int i = 1; i <= atom->ntypes; i++)
if (map[i] >= 0) qeq_g[i] = params[map[i]].gamma;
else qeq_g[i] = 0.0;
@ -711,6 +714,7 @@ void *PairCoulStreitz::extract(const char *str, int &dim)
}
if (strcmp(str,"zeta") == 0 && qeq_z) {
dim = 1;
qeq_z[0] = 0.0;
for (int i = 1; i <= atom->ntypes; i++)
if (map[i] >= 0) qeq_z[i] = params[map[i]].zeta;
else qeq_z[i] = 0.0;
@ -718,6 +722,7 @@ void *PairCoulStreitz::extract(const char *str, int &dim)
}
if (strcmp(str,"zcore") == 0 && qeq_c) {
dim = 1;
qeq_c[0] = 0.0;
for (int i = 1; i <= atom->ntypes; i++)
if (map[i] >= 0) qeq_c[i] = params[map[i]].zcore;
else qeq_c[i] = 0.0;