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update podstruct initializer lists with SNAP default parameters

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This commit is contained in:
Axel Kohlmeyer
2023-01-18 22:56:43 -05:00
parent 8f2c3cfda9
commit 75bd5b3d99
1 changed files with 7 additions and 2 deletions
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9
src/ML-POD/mlpod.cpp
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@ -38,12 +38,17 @@ using MathSpecial::powint;
#define MAXLINE 1024 #define MAXLINE 1024
MLPOD::podstruct::podstruct() : 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}, 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}, 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), 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() MLPOD::podstruct::~podstruct()