Refactor some files

Author: AsTonyshment

source/module_hamilt_lcao/module_tddft/bandenergy.h

@@ -45,6 +45,6 @@ void compute_ekb_tensor_lapack(const Parallel_Orbitals* pv,
                                const ct::Tensor& Htmp,
                                const ct::Tensor& psi_k,
                                ct::Tensor& ekb);
-#endif
+#endif // __MPI
 } // namespace module_tddft
 #endif

source/module_hamilt_lcao/module_tddft/evolve_elec.cpp

@@ -94,6 +94,9 @@ void Evolve_elec<Device>::solve_psi(const int& istep,
                 // std::cout << "psi->get_nbands() = " << psi->get_nbands() << std::endl;
                 // std::cout << "nlocal = " << nlocal << std::endl;
                 // std::cout << "psi->get_nbasis() = " << psi->get_nbasis() << std::endl;
+                // std::cout << "para_orb.nloc = " << para_orb.nloc << std::endl;
+                // std::cout << "para_orb.nrow = " << para_orb.nrow << std::endl;
+                // std::cout << "para_orb.ncol = " << para_orb.ncol << std::endl;
                 // std::cout << "ekb.nr = " << ekb.nr << std::endl;
                 // std::cout << "ekb.nc = " << ekb.nc << std::endl;
 

source/module_hamilt_lcao/module_tddft/evolve_psi.cpp

@@ -162,21 +162,6 @@ void evolve_psi_tensor(const int nband,
     syncmem_complex_h2d_op()(ctx, cpu_ctx, Htmp.data<std::complex<double>>(), h_mat.p, pv->nloc);
     syncmem_complex_h2d_op()(ctx, cpu_ctx, Hold.data<std::complex<double>>(), h_mat.p, pv->nloc);
 
-    // Convert s_mat.p, h_mat.p to Tensor using TensorMap
-    // ct::TensorMap s_mat_tensor(s_mat.p,
-    //                            ct::DataType::DT_COMPLEX_DOUBLE,
-    //                            ct::DeviceType::CpuDevice,
-    //                            ct::TensorShape({pv->nloc}));
-    // ct::TensorMap h_mat_tensor(h_mat.p,
-    //                            ct::DataType::DT_COMPLEX_DOUBLE,
-    //                            ct::DeviceType::CpuDevice,
-    //                            ct::TensorShape({pv->nloc}));
-
-    // Use Tensor's copy constructor to create Stmp, Htmp, and Hold
-    // ct::Tensor Stmp(s_mat_tensor);
-    // ct::Tensor Htmp(h_mat_tensor);
-    // ct::Tensor Hold(h_mat_tensor);
-
     ct::Tensor U_operator(ct::DataType::DT_COMPLEX_DOUBLE, ct_device_type, ct::TensorShape({pv->nloc}));
     U_operator.zero();
 
@@ -210,7 +195,6 @@ void evolve_psi_tensor(const int nband,
     /// @brief apply U_operator to the wave function of the previous step for new wave function
     /// @input U_operator, psi_k_laststep, print_matrix
     /// @output psi_k
-    // Use TensorMap to map psi_k_laststep and psi_k to Tensor
     if (!use_lapack)
     {
         upsi_tensor(pv, nband, nlocal, U_operator, psi_k_laststep, psi_k, print_matrix);
@@ -239,7 +223,6 @@ void evolve_psi_tensor(const int nband,
     /// @brief compute ekb
     /// @input Htmp, psi_k
     /// @output ekb
-    // Create a Tensor for ekb using TensorMap
     if (!use_lapack)
     {
         compute_ekb_tensor(pv, nband, nlocal, Hold, psi_k, ekb);

source/module_hamilt_lcao/module_tddft/middle_hamilt.h

@@ -53,7 +53,7 @@ void half_Hmatrix_tensor_lapack(const Parallel_Orbitals* pv,
                                 const ct::Tensor& S_laststep,
                                 const int print_matrix);
 
-#endif
+#endif // __MPI
 } // namespace module_tddft
 
 #endif

source/module_hamilt_lcao/module_tddft/norm_psi.h

@@ -47,7 +47,7 @@ void norm_psi_tensor_lapack(const Parallel_Orbitals* pv,
                             ct::Tensor& psi_k,
                             const int print_matrix);
 
-#endif
+#endif // __MPI
 } // namespace module_tddft
 
 #endif

source/module_hamilt_lcao/module_tddft/upsi.h

@@ -51,7 +51,7 @@ void upsi_tensor_lapack(const Parallel_Orbitals* pv,
                         ct::Tensor& psi_k,
                         const int print_matrix);
 
-#endif
+#endif // __MPI
 } // namespace module_tddft
 
 #endif