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[Fix][LTS]Change torch::linalg::eigh to torch::linalg_eigh for libtorch >= 2.6.0 (deepmodeling#6787)
* Fix typo in linalg::eigh function call * Update cal_descriptor.cpp
1 parent ace3fc3 commit 027657d

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Lines changed: 2 additions & 2 deletions

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source/module_hamilt_lcao/module_deepks/LCAO_deepks_torch.cpp

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -115,7 +115,7 @@ void LCAO_Deepks::cal_gevdm(const int nat, std::vector<torch::Tensor>& gevdm)
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// repeat each block for nm times in an additional dimension
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torch::Tensor tmp_x = this->pdm[inl].reshape({nm, nm}).unsqueeze(0).repeat({nm, 1, 1});
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// torch::Tensor tmp_y = std::get<0>(torch::symeig(tmp_x, true));
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torch::Tensor tmp_y = std::get<0>(torch::linalg::eigh(tmp_x, "U"));
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torch::Tensor tmp_y = std::get<0>(torch::linalg_eigh(tmp_x, "U"));
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torch::Tensor tmp_yshell = torch::eye(nm, torch::TensorOptions().dtype(torch::kFloat64));
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std::vector<torch::Tensor> tmp_rpt; // repeated-pdm-tensor (x)
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std::vector<torch::Tensor> tmp_rdt; // repeated-d-tensor (y)

source/module_hamilt_lcao/module_deepks/cal_descriptor.cpp

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -67,7 +67,7 @@ void LCAO_Deepks::cal_descriptor(const int nat)
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std::tuple<torch::Tensor, torch::Tensor> d_v(this->d_tensor[inl], vd);
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// d_v = torch::symeig(pdm[inl], /*eigenvalues=*/true,
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// /*upper=*/true);
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d_v = torch::linalg::eigh(pdm[inl], /*uplo*/ "U");
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d_v = torch::linalg_eigh(pdm[inl], /*uplo*/ "U");
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d_tensor[inl] = std::get<0>(d_v);
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}
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ModuleBase::timer::tick("LCAO_Deepks", "cal_descriptor");

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