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need 4000 neighbors
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  • tools/Miscellaneous/for_coding/for_perioidc_table
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tools/Miscellaneous/for_coding/for_perioidc_table/nep.cpp

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@@ -40,7 +40,7 @@ heat transport, Phys. Rev. B. 104, 104309 (2021).
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namespace
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{
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const int MAX_NEURON = 120; // maximum number of neurons in the hidden layer
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const int MN = 3600; // maximum number of neighbors for one atom
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const int MN = 4000; // maximum number of neighbors for one atom
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const int NUM_OF_ABC = 80; // 3 + 5 + 7 + 9 + 11 + 13 + 15 + 17 for L_max = 8
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const int MAX_NUM_N = 17; // basis_size_radial+1 = 16+1
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const int MAX_DIM = 103;

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