deepmodeling · mohanchen · Oct 3, 2025 · Apr 30, 2023 · Apr 30, 2023 · May 2, 2023
diff --git a/source/source_pw/module_pwdft/kernels/cuda/mul_potential_op.cu b/source/source_pw/module_pwdft/kernels/cuda/mul_potential_op.cu
@@ -37,7 +37,7 @@ struct mul_potential_op<std::complex<FPTYPE>, base_device::DEVICE_GPU>
         int num_blocks = (npw + threads_per_block - 1) / threads_per_block;
 
         mul_potential_kernel<<<num_blocks, threads_per_block>>>(
-            pot + ik * nks * npw + iq * npw,
+            pot,
             reinterpret_cast<thrust::complex<FPTYPE>*>(density_recip),
             npw);
 

diff --git a/source/source_pw/module_pwdft/kernels/mul_potential_op.cpp b/source/source_pw/module_pwdft/kernels/mul_potential_op.cpp
@@ -14,8 +14,8 @@ struct mul_potential_op<std::complex<FPTYPE>, base_device::DEVICE_CPU>
         #endif
         for (int ig = 0; ig < npw; ig++)
         {
-            int ig_kq = ik * nks * npw + iq * npw + ig;
-            density_recip[ig] *= pot[ig_kq];
+            // int ig_kq = ik * nks * npw + iq * npw + ig;
+            density_recip[ig] *= pot[ig];
 
         }
     }