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Fix: reinterpret_cast bug for c10::complex<double>. #6321

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Merged
merged 2 commits into from
Jun 21, 2025
Merged

Fix: reinterpret_cast bug for c10::complex<double>. #6321

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5cbe1ce
Fix reinterpret bug for c10::complex<double>.
ErjieWu Jun 20, 2025
219ec2a
Merge branch 'develop' into fix
ErjieWu Jun 20, 2025
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1 change: 1 addition & 0 deletions source/module_hamilt_lcao/module_deepks/deepks_check.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -49,6 +49,7 @@ void DeePKS_domain::check_tensor(const torch::Tensor& tensor, const std::string&
ofs.close();
}

template void DeePKS_domain::check_tensor<int>(const torch::Tensor& tensor, const std::string& filename, const int rank);
template void DeePKS_domain::check_tensor<double>(const torch::Tensor& tensor, const std::string& filename, const int rank);
template void DeePKS_domain::check_tensor<std::complex<double>>(const torch::Tensor& tensor, const std::string& filename, const int rank);

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13 changes: 6 additions & 7 deletions source/module_hamilt_lcao/module_deepks/deepks_vdpre.cpp
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Expand Up @@ -48,8 +48,7 @@ void DeePKS_domain::cal_v_delta_precalc(const int nlocal,

torch::Tensor v_delta_pdm
= torch::zeros({nks, nlocal, nlocal, inlmax, (2 * lmaxd + 1), (2 * lmaxd + 1)}, torch::dtype(dtype));
auto accessor
= v_delta_pdm.accessor<std::conditional_t<std::is_same<TK, double>::value, double, c10::complex<double>>, 6>();
auto accessor = v_delta_pdm.accessor<TK_tensor, 6>();

DeePKS_domain::iterate_ad2(
ucell,
Expand Down Expand Up @@ -108,7 +107,7 @@ void DeePKS_domain::cal_v_delta_precalc(const int nlocal,
= (kvec_d[ik] * ModuleBase::Vector3<double>(dR1 - dR2)) * ModuleBase::TWO_PI;
kphase = std::complex<double>(cos(arg), sin(arg));
}
TK_tensor* kpase_ptr = reinterpret_cast<TK_tensor*>(&kphase);
TK* kpase_ptr = reinterpret_cast<TK*>(&kphase);
for (int L0 = 0; L0 <= orb.Alpha[0].getLmax(); ++L0)
{
for (int N0 = 0; N0 < orb.Alpha[0].getNchi(L0); ++N0)
Expand All @@ -119,9 +118,10 @@ void DeePKS_domain::cal_v_delta_precalc(const int nlocal,
{
for (int m2 = 0; m2 < nm; ++m2) // nm = 1 for s, 3 for p, 5 for d
{
TK_tensor tmp = overlap_1->get_value(iw1, ib + m1)
TK tmp = overlap_1->get_value(iw1, ib + m1)
* overlap_2->get_value(iw2, ib + m2) * *kpase_ptr;
accessor[ik][iw1_all][iw2_all][inl][m1][m2] += tmp;
TK_tensor tmp_tensor = TK_tensor(tmp);
accessor[ik][iw1_all][iw2_all][inl][m1][m2] += tmp_tensor;
}
}
ib += nm;
Expand Down Expand Up @@ -193,8 +193,7 @@ void DeePKS_domain::prepare_phialpha(const int nlocal,
int nlmax = inlmax / nat;
int mmax = 2 * lmaxd + 1;
phialpha_out = torch::zeros({nat, nlmax, nks, nlocal, mmax}, dtype);
auto accessor
= phialpha_out.accessor<std::conditional_t<std::is_same<TK, double>::value, double, c10::complex<double>>, 5>();
auto accessor = phialpha_out.accessor<TK_tensor, 5>();

DeePKS_domain::iterate_ad1(
ucell,
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