Merge branch 'develop' into gint-new-2

dzzz2001 · web-flow · commit 4a60ee8f7add · 2025-06-25T10:37:09.000+08:00
diff --git a/source/source_hsolver/diago_david.cpp b/source/source_hsolver/diago_david.cpp
@@ -76,10 +76,6 @@ DiagoDavid<T, Device>::DiagoDavid(const Real* precondition_in,
     resmem_complex_op()(this->hcc, nbase_x * nbase_x, "DAV::hcc");
     setmem_complex_op()(this->hcc, 0, nbase_x * nbase_x);
 
-    // scc(nbase_x, nbase_x); // Overlap on the reduced basis
-    // resmem_complex_op()(this->ctx, this->scc, nbase_x * nbase_x, "DAV::scc");
-    // setmem_complex_op()(this->ctx, this->scc, 0, nbase_x * nbase_x);
-
     // vcc(nbase_x, nbase_x); // Eigenvectors of hcc
     resmem_complex_op()(this->vcc, nbase_x * nbase_x, "DAV::vcc");
     setmem_complex_op()(this->vcc, 0, nbase_x * nbase_x);
@@ -106,7 +102,6 @@ DiagoDavid<T, Device>::~DiagoDavid()
     delmem_complex_op()(this->hpsi);
     delmem_complex_op()(this->spsi);
     delmem_complex_op()(this->hcc);
-    // delmem_complex_op()(this->ctx, this->scc);
     delmem_complex_op()(this->vcc);
     delmem_complex_op()(this->lagrange_matrix);
     base_device::memory::delete_memory_op<Real, base_device::DEVICE_CPU>()(this->eigenvalue);
@@ -190,9 +185,9 @@ int DiagoDavid<T, Device>::diag_once(const HPsiFunc& hpsi_func,
     // slice index in this piece of code is in C manner. i.e. 0:id stands for [0,id)
     hpsi_func(basis, hpsi, dim, nband);
 
-    this->cal_elem(dim, nbase, nbase_x, this->notconv, this->hpsi, this->spsi, this->hcc, this->scc);
+    this->cal_elem(dim, nbase, nbase_x, this->notconv, this->hpsi, this->spsi, this->hcc);
 
-    this->diag_zhegvx(nbase, nband, this->hcc, this->scc, nbase_x, this->eigenvalue, this->vcc);
+    this->diag_zhegvx(nbase, nband, this->hcc, nbase_x, this->eigenvalue, this->vcc);
 
     for (int m = 0; m < nband; m++)
     {
@@ -218,9 +213,9 @@ int DiagoDavid<T, Device>::diag_once(const HPsiFunc& hpsi_func,
                        unconv.data(),
                        this->eigenvalue);
 
-        this->cal_elem(dim, nbase, nbase_x, this->notconv, this->hpsi, this->spsi, this->hcc, this->scc);
+        this->cal_elem(dim, nbase, nbase_x, this->notconv, this->hpsi, this->spsi, this->hcc);
 
-        this->diag_zhegvx(nbase, nband, this->hcc, this->scc, nbase_x, this->eigenvalue, this->vcc);
+        this->diag_zhegvx(nbase, nband, this->hcc, nbase_x, this->eigenvalue, this->vcc);
 
         // check convergence and update eigenvalues
         ModuleBase::timer::tick("DiagoDavid", "check_update");
@@ -282,7 +277,6 @@ int DiagoDavid<T, Device>::diag_once(const HPsiFunc& hpsi_func,
                               this->hpsi,
                               this->spsi,
                               this->hcc,
-                              this->scc,
                               this->vcc);
                 ModuleBase::timer::tick("DiagoDavid", "last");
             }
@@ -536,8 +530,7 @@ void DiagoDavid<T, Device>::cal_elem(const int& dim,
                                           const int& notconv,   // number of newly added basis vectors
                                           const T* hpsi,
                                           const T* spsi,
-                                          T* hcc,
-                                          T* scc)
+                                          T* hcc)
 {
     if (test_david == 1) {
         ModuleBase::TITLE("DiagoDavid", "cal_elem");
@@ -562,28 +555,12 @@ void DiagoDavid<T, Device>::cal_elem(const int& dim,
                                      this->zero,
                                      hcc + nbase, // notconv * (nbase + notconv)
                                      nbase_x);
-    // scc[nbase] = basis[nbase]' * spsi
-    // gemm_op<T, Device>()(this->ctx,
-    //                           'C',
-    //                           'N',
-    //                           notconv,
-    //                           nbase + notconv,
-    //                           dim,
-    //                           this->one,
-    //                           basis + dim*nbase, // dim * notconv
-    //                           dim,
-    //                           spsi,               // dim * (nbase + notconv)
-    //                           dim,
-    //                           this->zero,
-    //                           scc + nbase,        // notconv * (nbase + notconv)
-    //                           nbase_x);
 
 
 #ifdef __MPI
     if (diag_comm.nproc > 1)
     {
         ModuleBase::matrixTranspose_op<T, Device>()(nbase_x, nbase_x, hcc, hcc);
-        // matrixTranspose_op<T, Device>()(this->ctx, nbase_x, nbase_x, scc, scc);
 
         auto* swap = new T[notconv * nbase_x];
         syncmem_complex_op()(swap, hcc + nbase * nbase_x, notconv * nbase_x);
@@ -599,21 +576,13 @@ void DiagoDavid<T, Device>::cal_elem(const int& dim,
             else {
                 MPI_Reduce(swap, hcc + nbase * nbase_x, notconv * nbase_x, MPI_DOUBLE_COMPLEX, MPI_SUM, 0, diag_comm.comm);
             }
-            // syncmem_complex_op()(this->ctx, this->ctx, swap, scc + nbase * nbase_x, notconv * nbase_x);
-            if (base_device::get_current_precision(swap) == "single") {
-                // MPI_Reduce(swap, scc + nbase * nbase_x, notconv * nbase_x, MPI_COMPLEX, MPI_SUM, 0, diag_comm.comm);
-            }
-            else {
-                // MPI_Reduce(swap, scc + nbase * nbase_x, notconv * nbase_x, MPI_DOUBLE_COMPLEX, MPI_SUM, 0, diag_comm.comm);
-            }
+
         }
         delete[] swap;
 
         // Parallel_Reduce::reduce_complex_double_pool( hcc + nbase * nbase_x, notconv * nbase_x );
-        // Parallel_Reduce::reduce_complex_double_pool( scc + nbase * nbase_x, notconv * nbase_x );
 
         ModuleBase::matrixTranspose_op<T, Device>()(nbase_x, nbase_x, hcc, hcc);
-        // matrixTranspose_op<T, Device>()(this->ctx, nbase_x, nbase_x, scc, scc);
     }
 #endif
 
@@ -637,7 +606,6 @@ template <typename T, typename Device>
 void DiagoDavid<T, Device>::diag_zhegvx(const int& nbase,
                                              const int& nband,
                                              const T* hcc,
-                                             const T* /*scc*/,
                                              const int& nbase_x,
                                              Real* eigenvalue, // in CPU
                                              T* vcc)
@@ -694,7 +662,6 @@ void DiagoDavid<T, Device>::refresh(const int& dim,
                                          T* hpsi,
                                          T* spsi,
                                          T* hcc,
-                                         T* scc,
                                          T* vcc)
 {
     if (test_david == 1) {
@@ -763,42 +730,31 @@ void DiagoDavid<T, Device>::refresh(const int& dim,
 
     setmem_complex_op()(hcc, 0, nbase_x * nbase_x);
 
-    // setmem_complex_op()(this->ctx, scc, 0, nbase_x * nbase_x);
-
     if (this->device == base_device::GpuDevice)
     {
 #if defined(__CUDA) || defined(__ROCM)
         T* hcc_cpu = nullptr;
-        // T* scc_cpu = nullptr;
         T* vcc_cpu = nullptr;
         base_device::memory::resize_memory_op<T, base_device::DEVICE_CPU>()(hcc_cpu,
                                                                             nbase_x * nbase_x,
                                                                             "DAV::hcc");
-        // base_device::memory::resize_memory_op<T, base_device::DEVICE_CPU>()(this->cpu_ctx,
-        //                                                                     scc_cpu,
-        //                                                                     nbase_x * nbase_x,
-        //                                                                     "DAV::scc");
         base_device::memory::resize_memory_op<T, base_device::DEVICE_CPU>()(vcc_cpu,
                                                                             nbase_x * nbase_x,
                                                                             "DAV::vcc");
 
         syncmem_d2h_op()(hcc_cpu, hcc, nbase_x * nbase_x);
-        // syncmem_d2h_op()(this->cpu_ctx, this->ctx, scc_cpu, scc, nbase_x * nbase_x);
         syncmem_d2h_op()(vcc_cpu, vcc, nbase_x * nbase_x);
 
         for (int i = 0; i < nbase; i++)
         {
             hcc_cpu[i * nbase_x + i] = eigenvalue_in[i];
-            // scc_cpu[i * nbase_x + i] = this->one[0];
             vcc_cpu[i * nbase_x + i] = this->one[0];
         }
 
         syncmem_h2d_op()(hcc, hcc_cpu, nbase_x * nbase_x);
-        // syncmem_h2d_op()(this->ctx, this->cpu_ctx, scc, scc_cpu, nbase_x * nbase_x);
         syncmem_h2d_op()(vcc, vcc_cpu, nbase_x * nbase_x);
 
         base_device::memory::delete_memory_op<T, base_device::DEVICE_CPU>()(hcc_cpu);
-        // base_device::memory::delete_memory_op<T, base_device::DEVICE_CPU>()(this->cpu_ctx, scc_cpu);
         base_device::memory::delete_memory_op<T, base_device::DEVICE_CPU>()(vcc_cpu);
 #endif
     }
@@ -808,7 +764,6 @@ void DiagoDavid<T, Device>::refresh(const int& dim,
         {
             hcc[i * nbase_x + i] = eigenvalue_in[i];
             // sc(i, i) = this->one;
-            // scc[i * nbase_x + i] = this->one[0];
             // vc(i, i) = this->one;
             vcc[i * nbase_x + i] = this->one[0];
         }
diff --git a/source/source_hsolver/diago_david.h b/source/source_hsolver/diago_david.h
@@ -61,7 +61,7 @@ class DiagoDavid
      * @brief Destructor for the DiagoDavid class.
      * 
      * This destructor releases the dynamically allocated memory used by the class members.
-     * It deletes the basis, hpsi, spsi, hcc, scc, vcc, lagrange_matrix, and eigenvalue arrays.
+     * It deletes the basis, hpsi, spsi, hcc, vcc, lagrange_matrix, and eigenvalue arrays.
      * 
      */
     ~DiagoDavid();
@@ -170,8 +170,6 @@ class DiagoDavid
 
     T* hcc = nullptr;     /// Hamiltonian on the reduced basis
 
-    T* scc = nullptr;     /// overlap on the reduced basis
-
     T* vcc = nullptr;     /// eigenvectors of hc
 
     T* lagrange_matrix = nullptr;
@@ -228,16 +226,14 @@ class DiagoDavid
      * @param hpsi The output array for the Hamiltonian H times blockvector psi.
      * @param spsi The output array for the overlap matrix S times blockvector psi.
      * @param hcc Pointer to the array where the calculated Hamiltonian matrix elements will be stored.
-     * @param scc Pointer to the array where the calculated overlap matrix elements will be stored.
      */
     void cal_elem(const int& dim,
                   int& nbase,
                   const int nbase_x,
                   const int& notconv,
                   const T* hpsi,
                   const T* spsi,
-                  T* hcc,
-                  T* scc);
+                  T* hcc);
 
     /**
      * Refreshes the diagonalization solver by updating the basis and the reduced Hamiltonian.
@@ -252,7 +248,6 @@ class DiagoDavid
      * @param hpsi Pointer to the output array for the updated basis set.
      * @param spsi Pointer to the output array for the updated basis set (nband-th column).
      * @param hcc Pointer to the output array for the updated reduced Hamiltonian.
-     * @param scc Pointer to the output array for the updated overlap matrix.
      * @param vcc Pointer to the output array for the updated eigenvector matrix.
      * 
      */
@@ -266,7 +261,6 @@ class DiagoDavid
                  T* hpsi,
                  T* spsi,
                  T* hcc,
-                 T* scc,
                  T* vcc);
 
     /**
@@ -304,7 +298,6 @@ class DiagoDavid
     void diag_zhegvx(const int& nbase,
                      const int& nband,
                      const T* hcc,
-                     const T* scc,
                      const int& nbase_x,
                      Real* eigenvalue,
                      T* vcc);
diff --git a/source/source_hsolver/test/hsolver_pw_sup.h b/source/source_hsolver/test/hsolver_pw_sup.h
@@ -142,7 +142,6 @@ DiagoDavid<T, Device>::~DiagoDavid() {
     delmem_complex_op()(this->hpsi);
     delmem_complex_op()(this->spsi);
     delmem_complex_op()(this->hcc);
-    delmem_complex_op()(this->scc);
     delmem_complex_op()(this->vcc);
     delmem_complex_op()(this->lagrange_matrix);
     base_device::memory::delete_memory_op<Real, base_device::DEVICE_CPU>()(this->eigenvalue);
diff --git a/tests/03_NAO_multik/53_NO_PK_URAMP/result.ref b/tests/03_NAO_multik/53_NO_PK_URAMP/result.ref
@@ -1,5 +1,5 @@
 etotref -3376.2723454300949015
 etotperatomref -1688.1361727150
 totalforceref 36.032716
-totalstressref 12211.003288
+totalstressref 12211.003182
 totaltimeref 2.21
diff --git a/tests/03_NAO_multik/54_NO_PK_PU/result.ref b/tests/03_NAO_multik/54_NO_PK_PU/result.ref
@@ -1,5 +1,5 @@
 etotref -7661.7030524582096405
 etotperatomref -1915.4257631146
-totalforceref 24.669066
-totalstressref 7358.093426
+totalforceref 24.663512
+totalstressref 7359.638478
 totaltimeref 27.05
diff --git a/tests/03_NAO_multik/55_NO_PK_PU_S1/result.ref b/tests/03_NAO_multik/55_NO_PK_PU_S1/result.ref
@@ -1,5 +1,5 @@
 etotref -5909.5419790928954171
 etotperatomref -1969.8473263643
-totalforceref 955.111693
-totalstressref 46844.269362
+totalforceref 955.111630
+totalstressref 46844.260877
 totaltimeref 1.25
diff --git a/tests/03_NAO_multik/56_NO_PK_PU_SO/result.ref b/tests/03_NAO_multik/56_NO_PK_PU_SO/result.ref
@@ -1,5 +1,5 @@
 etotref -6789.2817503491569369
 etotperatomref -3394.6408751746
-totalforceref 11.329526
-totalstressref 4894.902744
+totalforceref 11.335196
+totalstressref 4892.274915
 totaltimeref 4.70
