diff --git a/source/source_lcao/module_deepks/deepks_basic.cpp b/source/source_lcao/module_deepks/deepks_basic.cpp index f0531012cd9..f15996be682 100644 --- a/source/source_lcao/module_deepks/deepks_basic.cpp +++ b/source/source_lcao/module_deepks/deepks_basic.cpp @@ -244,16 +244,8 @@ void DeePKS_domain::cal_edelta_gedm(const int nat, } E_delta = ec[0].item() * 2; // Ry; *2 is for Hartree to Ry - // get d ec[0]/d inputs - // inputs: [1, nat, des_per_atom] // ec: [1, 1] - std::vector tensor_inputs; - tensor_inputs.push_back(inputs[0].toTensor()); ec[0].reshape({1, 1}).requires_grad_(true); - torch::Tensor derivative = torch::autograd::grad(ec, tensor_inputs, {}, true)[0]; - LCAO_deepks_io::save_tensor2npy("gev.npy", - derivative.reshape({nat, deepks_param.des_per_atom}), - 0); // dm_eig.npy is the input for gedm // cal gedm std::vector gedm_shell;