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dyzheng
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Fix(CUDA): add missing isk parameter to DeltaSpin force kernel GPU version
The CUDA GPU version of cal_force_nl_op for DeltaSpin was missing the 'isk' parameter that was present in the CPU version and ROCm/HIP version. This caused a function signature mismatch during GPU compilation. Added 'const int* isk' parameter to: - source/source_pw/module_pwdft/kernels/force_op.h (GPU declaration) - source/source_pw/module_pwdft/kernels/cuda/force_op.cu (GPU implementation) This aligns the CUDA GPU implementation with the CPU and ROCm versions, enabling correct spin channel handling in noncollinear DeltaSpin calculations.
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source/source_pw/module_pwdft/kernels/cuda/force_op.cu

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@@ -545,6 +545,7 @@ void cal_force_nl_op<FPTYPE, base_device::DEVICE_GPU>::operator()(const base_dev
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const FPTYPE& tpiba,
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const FPTYPE* d_wg,
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const FPTYPE* lambda,
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const int* isk,
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const std::complex<FPTYPE>* becp,
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const std::complex<FPTYPE>* dbecp,
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FPTYPE* force)

source/source_pw/module_pwdft/kernels/force_op.h

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@@ -277,6 +277,7 @@ struct cal_force_nl_op<FPTYPE, base_device::DEVICE_GPU>
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const FPTYPE& tpiba,
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const FPTYPE* d_wg,
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const FPTYPE* lambda,
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const int* isk,
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const std::complex<FPTYPE>* becp,
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const std::complex<FPTYPE>* dbecp,
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FPTYPE* force);

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