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Remove some useless code.
1 parent 0d3f505 commit 415f7ef

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source/source_lcao/module_deepks/deepks_basic.cpp

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Original file line numberDiff line numberDiff line change
@@ -244,11 +244,7 @@ void DeePKS_domain::cal_edelta_gedm(const int nat,
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}
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E_delta = ec[0].item<double>() * 2; // Ry; *2 is for Hartree to Ry
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// get d ec[0]/d inputs
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// inputs: [1, nat, des_per_atom]
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// ec: [1, 1]
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std::vector<torch::Tensor> tensor_inputs;
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tensor_inputs.push_back(inputs[0].toTensor());
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ec[0].reshape({1, 1}).requires_grad_(true);
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// cal gedm

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