initialize in the constructor for the class that defines variable
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@ -28,6 +28,7 @@ MLIAPDescriptor::MLIAPDescriptor(LAMMPS *lmp) :
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cutghost(nullptr), radelem(nullptr), wjelem(nullptr)
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cutghost(nullptr), radelem(nullptr), wjelem(nullptr)
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{
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{
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cutmax = 0.0;
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cutmax = 0.0;
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allocated_elements = 0;
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}
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}
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/* ---------------------------------------------------------------------- */
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/* ---------------------------------------------------------------------- */
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@ -57,7 +57,6 @@ MLIAPDescriptorACE::MLIAPDescriptorACE(LAMMPS *_lmp, char *yacefilename) :
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{
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{
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acemlimpl = new ACE_ML_impl;
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acemlimpl = new ACE_ML_impl;
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allocated_elements = 0;
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//read in file with CG coefficients or c_tilde coefficients
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//read in file with CG coefficients or c_tilde coefficients
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ctilde_file = yacefilename;
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ctilde_file = yacefilename;
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delete acemlimpl->basis_set;
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delete acemlimpl->basis_set;
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