diff --git a/src/ML-POD/eapod.cpp b/src/ML-POD/eapod.cpp index 11dace1f28..0525cfdb55 100644 --- a/src/ML-POD/eapod.cpp +++ b/src/ML-POD/eapod.cpp @@ -982,10 +982,14 @@ double EAPOD::peratom_environment_descriptors(double *cb, double *bd, double *tm D[j] = 1.0 / sum; } - double sum = 0; + double sum = 0.0; for (int j = 0; j < nClusters; j++) sum += D[j]; double sumD = sum; - for (int j = 0; j < nClusters; j++) P[j] = D[j]/sum; + if (sum != 0.0) { + for (int j = 0; j < nClusters; j++) P[j] = D[j]/sum; + } else { + for (int j = 0; j < nClusters; j++) P[j] = 0.0; + } int nc = nCoeffPerElement*(ti[0]-1); double ei = coeff[0 + nc]; @@ -1008,13 +1012,13 @@ double EAPOD::peratom_environment_descriptors(double *cb, double *bd, double *tm } for (int m = 0; m