From 0d3f505a70b1ba98223f5799c28c25e11673f6fc Mon Sep 17 00:00:00 2001 From: ErjieWu Date: Wed, 22 Apr 2026 17:33:05 +0800 Subject: [PATCH 1/2] Remove temporary output file in DeePKS. --- source/source_lcao/module_deepks/deepks_basic.cpp | 4 ---- 1 file changed, 4 deletions(-) diff --git a/source/source_lcao/module_deepks/deepks_basic.cpp b/source/source_lcao/module_deepks/deepks_basic.cpp index f0531012cd9..c5e382f515c 100644 --- a/source/source_lcao/module_deepks/deepks_basic.cpp +++ b/source/source_lcao/module_deepks/deepks_basic.cpp @@ -250,10 +250,6 @@ void DeePKS_domain::cal_edelta_gedm(const int nat, 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; From 415f7efc4dfd6f82c40d02d6d29a6b42c35bd973 Mon Sep 17 00:00:00 2001 From: ErjieWu Date: Wed, 22 Apr 2026 18:13:00 +0800 Subject: [PATCH 2/2] Remove some useless code. --- source/source_lcao/module_deepks/deepks_basic.cpp | 4 ---- 1 file changed, 4 deletions(-) diff --git a/source/source_lcao/module_deepks/deepks_basic.cpp b/source/source_lcao/module_deepks/deepks_basic.cpp index c5e382f515c..f15996be682 100644 --- a/source/source_lcao/module_deepks/deepks_basic.cpp +++ b/source/source_lcao/module_deepks/deepks_basic.cpp @@ -244,11 +244,7 @@ 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); // cal gedm