fix UTs

Author: maki49

source/module_hsolver/diago_dav_subspace.cpp

@@ -21,7 +21,7 @@ Diago_DavSubspace<T, Device>::Diago_DavSubspace(PreFunc&& precondition_in,
                                                 const int& diag_nmax_in,
                                                 const bool& need_subspace_in,
                                                 const diag_comm_info& diag_comm_in)
-    : precondition(std::forward<PreFunc>(precondition_in)), n_band(nband_in), dim(nbasis_in), nbase_x(nband_in* david_ndim_in),
+    : precondition(precondition_in), n_band(nband_in), dim(nbasis_in), nbase_x(nband_in* david_ndim_in),
     diag_thr(diag_thr_in), iter_nmax(diag_nmax_in), is_subspace(need_subspace_in), diag_comm(diag_comm_in)
 {
     this->device = base_device::get_device_type<Device>(this->ctx);

source/module_hsolver/diago_david.cpp

@@ -39,7 +39,7 @@ DiagoDavid<T, Device>::DiagoDavid(PreFunc&& precondition_in,
                                   const bool use_paw_in,
                                   const diag_comm_info& diag_comm_in)
     : nband(nband_in), dim(dim_in), nbase_x(david_ndim_in* nband_in), david_ndim(david_ndim_in), use_paw(use_paw_in), diag_comm(diag_comm_in),
-    precondition(std::forward<PreFunc>(precondition_in))
+    precondition(precondition_in)
 {
     this->device = base_device::get_device_type<Device>(this->ctx);
 

source/module_hsolver/precondition_funcs.h

@@ -36,7 +36,7 @@ namespace hsolver
                 vector_div_vector_op<T, Device>()({}, dim, ptr_m, ptr_m, pre);
             }
         }
-        /// calling intereface in the eigensolver
+        /// Intereface to be called in the eigensolver
         template <typename T>
         using Div = std::function<void(T*, const size_t&, const size_t&)>;
         // Kernel function full of dependence
@@ -73,17 +73,18 @@ namespace hsolver
                 }
             }
         }
-        /// calling intereface in the eigensolver
+        /// Intereface to be called in the eigensolver
         template <typename T>
         using DivTransMinusEig = std::function<void(T*, const Real<T>*, const size_t&, const size_t&)>;
-        // Kernel function full of dependence
+        /// Kernel function full of dependence
         template <typename T, typename Device = base_device::DEVICE_CPU>
         using DivTransMinusEigKernel = std::function<decltype(div_trans_prevec_minus_eigen<T, Device>)>;
     }
 
     /// @brief A operator-like class of precondition function
     ///     to encapsulate the pre-allocation of memory on different devices before starting the iterative eigensolver.
-    ///     One can pass the operatr() function of this class, or other custom lambdas/functions to eigensolvers.
+    ///     One can use `.get()` interface to get the function to be called by the eigensovler,
+    ///     or pass a custom lambdas/function to replace the one returned by `.get()`.
     template <typename T, typename Device = base_device::DEVICE_CPU, typename Kernel_t = fvec::DivKernel<T, Device>>
     struct PreOP
     {

source/module_hsolver/test/CMakeLists.txt

@@ -75,11 +75,11 @@ if (ENABLE_MPI)
     SOURCES test_hsolver_pw.cpp ../hsolver_pw.cpp ../hsolver_lcaopw.cpp ../diago_bpcg.cpp ../diago_dav_subspace.cpp ../diag_const_nums.cpp ../diago_iter_assist.cpp
   )
 
-  # AddTest(
-  #   TARGET HSolver_sdft
-  #   LIBS parameter  ${math_libs} psi device base container
-  #   SOURCES test_hsolver_sdft.cpp ../hsolver_pw_sdft.cpp ../hsolver_pw.cpp ../diago_bpcg.cpp ../diago_dav_subspace.cpp ../diag_const_nums.cpp ../diago_iter_assist.cpp
-  # )
+  AddTest(
+    TARGET HSolver_sdft
+    LIBS parameter  ${math_libs} psi device base container
+    SOURCES test_hsolver_sdft.cpp ../hsolver_pw_sdft.cpp ../hsolver_pw.cpp ../diago_bpcg.cpp ../diago_dav_subspace.cpp ../diag_const_nums.cpp ../diago_iter_assist.cpp
+  )
 
   if(ENABLE_LCAO)
     if(USE_ELPA)

source/module_hsolver/test/diago_david_float_test.cpp

@@ -92,8 +92,9 @@ class DiagoDavPrepare
 
 		const int dim = phi.get_current_nbas() ;
 		const int nband = phi.get_nbands();
-		const int ld_psi =phi.get_nbasis();
-		hsolver::DiagoDavid<std::complex<float>> dav(precondition, nband, dim, order, false, comm_info);
+        const int ld_psi = phi.get_nbasis();
+        const hsolver::PreOP<std::complex<float>> pre_op(precondition, dim);
+        hsolver::DiagoDavid<std::complex<float>> dav(pre_op.get(), nband, dim, order, false, comm_info);
 
 		hsolver::DiagoIterAssist<std::complex<float>>::PW_DIAG_NMAX = maxiter;
 		hsolver::DiagoIterAssist<std::complex<float>>::PW_DIAG_THR = eps;

source/module_hsolver/test/diago_david_real_test.cpp

@@ -92,7 +92,8 @@ class DiagoDavPrepare
 		const int dim = phi.get_current_nbas();
         const int nband = phi.get_nbands();
         const int ld_psi = phi.get_nbasis();
-        hsolver::DiagoDavid<double> dav(precondition, nband, dim, order, false, comm_info);
+        const hsolver::PreOP<double> pre_op(precondition, dim);
+        hsolver::DiagoDavid<double> dav(pre_op.get(), nband, dim, order, false, comm_info);
 
         hsolver::DiagoIterAssist<double>::PW_DIAG_NMAX = maxiter;
         hsolver::DiagoIterAssist<double>::PW_DIAG_THR = eps;

source/module_hsolver/test/diago_david_test.cpp

@@ -91,8 +91,10 @@ class DiagoDavPrepare
 
 		const int dim = phi.get_current_nbas();
 		const int nband = phi.get_nbands();
-		const int ld_psi = phi.get_nbasis();
-		hsolver::DiagoDavid<std::complex<double>> dav(precondition, nband, dim, order, false, comm_info);
+        const int ld_psi = phi.get_nbasis();
+        const auto pre_func = [&precondition](std::complex<double>* ptr, const int& ld, const int& nvec)->void
+            {  hsolver::fvec::div_prevec(ptr, ld, nvec, precondition); };
+        hsolver::DiagoDavid<std::complex<double>> dav(pre_func, nband, dim, order, false, comm_info);
 
 		hsolver::DiagoIterAssist<std::complex<double>>::PW_DIAG_NMAX = maxiter;
 		hsolver::DiagoIterAssist<std::complex<double>>::PW_DIAG_THR = eps;

source/module_hsolver/test/hsolver_pw_sup.h

@@ -1,4 +1,5 @@
 #include "module_basis/module_pw/pw_basis_k.h"
+#include "module_hsolver/precondition_funcs.h"
 
 namespace ModulePW {
 
@@ -121,15 +122,15 @@ template class DiagoCG<std::complex<float>, base_device::DEVICE_CPU>;
 template class DiagoCG<std::complex<double>, base_device::DEVICE_CPU>;
 
 template <typename T, typename Device>
-DiagoDavid<T, Device>::DiagoDavid(const Real* precondition_in,
+DiagoDavid<T, Device>::DiagoDavid(PreFunc&& precondition_in,
                                   const int nband_in,
                                   const int dim_in,
                                   const int david_ndim_in,
                                   const bool use_paw_in,
                                   const diag_comm_info& diag_comm_in)
-    : nband(nband_in), dim(dim_in), nbase_x(david_ndim_in * nband_in), david_ndim(david_ndim_in), use_paw(use_paw_in), diag_comm(diag_comm_in) {
+    : nband(nband_in), dim(dim_in), nbase_x(david_ndim_in* nband_in), david_ndim(david_ndim_in), use_paw(use_paw_in), diag_comm(diag_comm_in),
+    precondition(std::forward<PreFunc>(precondition_in)) {
     this->device = base_device::get_device_type<Device>(this->ctx);
-    this->precondition = precondition_in;
 
     test_david = 2;
     // 1: check which function is called and which step is executed