diff --git a/src/ML-POD/mlpod.cpp b/src/ML-POD/mlpod.cpp index b556abbb00..019685153f 100644 --- a/src/ML-POD/mlpod.cpp +++ b/src/ML-POD/mlpod.cpp @@ -38,12 +38,17 @@ using MathSpecial::powint; #define MAXLINE 1024 MLPOD::podstruct::podstruct() : - twobody{5, 10, 10}, threebody{4, 8, 8, 5}, fourbody{0, 0, 0, 0}, pbc(nullptr), + twobody{4, 8, 6}, threebody{4, 8, 5, 4}, fourbody{0, 0, 0, 0}, pbc(nullptr), elemindex(nullptr), quadratic22{0, 0}, quadratic23{0, 0}, quadratic24{0, 0}, quadratic33{0, 0}, quadratic34{0, 0}, quadratic44{0, 0}, cubic234{0, 0, 0}, cubic333{0, 0, 0}, cubic444{0, 0, 0}, besselparams(nullptr), coeff(nullptr), Phi2(nullptr), Phi3(nullptr), Phi4(nullptr), - Lambda2(nullptr), Lambda3(nullptr), Lambda4(nullptr) + Lambda2(nullptr), Lambda3(nullptr), Lambda4(nullptr), + snapelementradius{0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5}, + snapelementweight{1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0} { + snaptwojmax = 0; + snapchemflag = 0; + snaprfac0 = 0.99363; } MLPOD::podstruct::~podstruct()