Merge branch 'develop' into dsp

Author: Critsium-xy

.github/workflows/coverage.yml

@@ -15,10 +15,10 @@ jobs:
         uses: actions/checkout@v4
       - name: Install Requirements for Coverage Testing
         run: |
-          apt update && apt install -y lcov
+          apt update && apt install -y lcov gpg
       - name: Building
         run: |
-          cmake -B build -DBUILD_TESTING=ON -DENABLE_DEEPKS=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON -DENABLE_PAW=ON -DENABLE_GOOGLEBENCH=ON -DENABLE_RAPIDJSON=ON
+          cmake -B build -DENABLE_COVERAGE=ON -DBUILD_TESTING=ON -DENABLE_DEEPKS=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON -DENABLE_PAW=ON -DENABLE_GOOGLEBENCH=ON -DENABLE_RAPIDJSON=ON
           cmake --build build -j`nproc`
           cmake --install build
       - name: Testing

.github/workflows/test.yml

@@ -39,7 +39,7 @@ jobs:
             --from-ref ${{ github.event.pull_request.base.sha }}
               --to-ref ${{ github.event.pull_request.head.sha }}
         continue-on-error: true
-      - uses: pre-commit-ci/lite-action@v1.0.3
+      - uses: pre-commit-ci/lite-action@v1.1.0
 
       - name: Build
         run: |

source/module_elecstate/elecstate_lcao_tddft.cpp

@@ -22,13 +22,8 @@ void ElecStateLCAO_TDDFT::psiToRho_td(const psi::Psi<std::complex<double>>& psi)
 
     // this part for calculating DMK in 2d-block format, not used for charge now
     //    psi::Psi<std::complex<double>> dm_k_2d();
-
-    if (PARAM.inp.ks_solver == "genelpa" || PARAM.inp.ks_solver == "scalapack_gvx"
-        || PARAM.inp.ks_solver == "lapack") // Peize Lin test 2019-05-15
-    {
-        elecstate::cal_dm_psi(this->DM->get_paraV_pointer(), this->wg, psi, *(this->DM));
-        this->DM->cal_DMR();
-    }
+    elecstate::cal_dm_psi(this->DM->get_paraV_pointer(), this->wg, psi, *(this->DM));
+    this->DM->cal_DMR();
 
     for (int is = 0; is < PARAM.inp.nspin; is++)
     {

source/module_elecstate/potentials/H_TDDFT_pw.cpp

@@ -227,7 +227,7 @@ int H_TDDFT_pw::check_ncut(int t_type)
         break;
 
     case 3:
-        ncut = 1;
+        ncut = 2;
         break;
 
         // case 4:

source/module_hsolver/diago_bpcg.h

@@ -24,7 +24,7 @@ namespace hsolver {
  * @tparam Device The device used for calculations (e.g., cpu or gpu).
  */
 template <typename T = std::complex<double>, typename Device = base_device::DEVICE_CPU>
-class DiagoBPCG : public DiagH<T, Device>
+class DiagoBPCG
 {
   private:
     // Note GetTypeReal<T>::type will 
@@ -56,15 +56,15 @@ class DiagoBPCG : public DiagH<T, Device>
     void init_iter(const psi::Psi<T, Device> &psi_in);
 
     /**
-     * @brief Diagonalize the Hamiltonian using the CG method.
+     * @brief Diagonalize the Hamiltonian using the BPCG method.
      *
-     * This function is an override function for the CG method. It is called by the HsolverPW::solve() function.
+     * This function is called by the HsolverPW::solve() function.
      *
      * @param phm_in A pointer to the hamilt::Hamilt object representing the Hamiltonian operator.
      * @param psi The input wavefunction psi matrix with [dim: n_basis x n_band, column major].
      * @param eigenvalue_in Pointer to the eigen array with [dim: n_band, column major].
      */
-    void diag(hamilt::Hamilt<T, Device> *phm_in, psi::Psi<T, Device> &psi, Real *eigenvalue_in) override;
+    void diag(hamilt::Hamilt<T, Device> *phm_in, psi::Psi<T, Device> &psi, Real *eigenvalue_in);
 
 
   private:

source/module_hsolver/diago_cg.h

@@ -13,7 +13,7 @@
 namespace hsolver {
 
 template <typename T, typename Device = base_device::DEVICE_CPU>
-class DiagoCG final : public DiagH<T, Device>
+class DiagoCG final
 {
     // private: accessibility within class is private by default
     // Note GetTypeReal<T>::type will
@@ -36,11 +36,11 @@ class DiagoCG final : public DiagH<T, Device>
         const int& pw_diag_nmax,
         const int& nproc_in_pool);
 
-    ~DiagoCG() override;
+    ~DiagoCG();
 
     // virtual void init(){};
     // refactor hpsi_info
-    // this is the override function diag() for CG method
+    // this is the diag() function for CG method
     void diag(const Func& hpsi_func, const Func& spsi_func, ct::Tensor& psi, ct::Tensor& eigen, const ct::Tensor& prec = {});
 
   private:

source/module_hsolver/diago_dav_subspace.h

@@ -11,7 +11,7 @@ namespace hsolver
 {
 
 template <typename T = std::complex<double>, typename Device = base_device::DEVICE_CPU>
-class Diago_DavSubspace : public DiagH<T, Device>
+class Diago_DavSubspace
 {
   private:
     // Note GetTypeReal<T>::type will
@@ -29,7 +29,7 @@ class Diago_DavSubspace : public DiagH<T, Device>
                       const bool& need_subspace_in,
                       const diag_comm_info& diag_comm_in);
 
-    virtual ~Diago_DavSubspace() override;
+    ~Diago_DavSubspace();
 
     // See diago_david.h for information on the HPsiFunc function type
     using HPsiFunc = std::function<void(T*, T*, const int, const int)>;

source/module_hsolver/diago_david.h

@@ -8,7 +8,7 @@ namespace hsolver
 {
 
 template <typename T = std::complex<double>, typename Device = base_device::DEVICE_CPU>
-class DiagoDavid : public DiagH<T, Device>
+class DiagoDavid
 {
   private:
     // Note GetTypeReal<T>::type will 
@@ -25,7 +25,7 @@ class DiagoDavid : public DiagH<T, Device>
                const bool use_paw_in,
                const diag_comm_info& diag_comm_in);
 
-    virtual ~DiagoDavid() override;
+     ~DiagoDavid();
 
 
     // declare type of matrix-blockvector functions.

source/module_hsolver/hsolver_pw.cpp

@@ -228,7 +228,7 @@ void HSolverPW<T, Device>::solve(hamilt::Hamilt<T, Device>* pHamilt,
     const std::initializer_list<std::string> _methods = {"cg", "dav", "dav_subspace", "bpcg"};
     if (std::find(std::begin(_methods), std::end(_methods), this->method) == std::end(_methods))
     {
-        ModuleBase::WARNING_QUIT("HSolverPW::solve", "This method of DiagH is not supported!");
+        ModuleBase::WARNING_QUIT("HSolverPW::solve", "This type of eigensolver is not supported!");
     }
 
     // prepare for the precondition of diagonalization

source/module_hsolver/test/test_hsolver.cpp

@@ -83,28 +83,4 @@ class TestHSolver : public ::testing::Test
 
 // 	double test_diagethr_d = hs_d.set_diagethr(0.0, 0, 0, 0.0);
 // 	EXPECT_EQ(test_diagethr_d, 0.0);
-// }
-namespace hsolver
-{
-template <typename T, typename Device = base_device::DEVICE_CPU>
-class DiagH_mock : public DiagH<T, Device>
-{
-  private:
-    using Real = typename GetTypeReal<T>::type;
-
-  public:
-    DiagH_mock()
-    {
-    }
-    ~DiagH_mock()
-    {
-    }
-
-    void diag(hamilt::Hamilt<T, Device>* phm_in, psi::Psi<T, Device>& psi, Real* eigenvalue_in)
-    {
-        return;
-    }
-	};
-	template class DiagH_mock<std::complex<float>>;
-	template class DiagH_mock<std::complex<double>>;
-}
+// }