fix compile error and add UTs for hamilt_sdft

Author: Qianruipku

source/module_hamilt_pw/hamilt_pwdft/kernels/test/ekinetic_op_test.cpp

@@ -89,7 +89,7 @@ TEST_F(TestModuleHamiltEkinetic, ekinetic_pw_op_gpu)
   syncmem_d_h2d_op()(gpu_ctx, cpu_ctx, gk2_dev, gk2.data(), gk2.size());
   syncmem_cd_h2d_op()(gpu_ctx, cpu_ctx, psi_dev, psi.data(), psi.size());
   // ekinetic_cpu_op()(cpu_ctx, band, dim, dim, tpiba2, gk2.data(), hpsi.data(), psi.data());
-  ekinetic_gpu_op()(gpu_ctx, band, dim, dim, tpiba2, gk2_dev, hpsi_dev, psi_dev);
+  ekinetic_gpu_op()(gpu_ctx, band, dim, dim, false, tpiba2, gk2_dev, hpsi_dev, psi_dev);
   syncmem_cd_d2h_op()(cpu_ctx, gpu_ctx, hpsi.data(), hpsi_dev, hpsi.size());
 
   for (int ii = 0; ii < hpsi.size(); ii++) {

source/module_hamilt_pw/hamilt_stodft/test/CMakeLists.txt

@@ -4,4 +4,10 @@ AddTest(
   TARGET Sto_Tool_UTs
   LIBS parameter ${math_libs} psi base device 
   SOURCES ../sto_tool.cpp test_sto_tool.cpp
+)
+
+AddTest(
+  TARGET Sto_Hamilt_UTs
+  LIBS parameter ${math_libs} psi base device planewave_serial 
+  SOURCES ../hamilt_sdft_pw.cpp test_hamilt_sto.cpp ../../../module_hamilt_general/operator.cpp
 )

source/module_hamilt_pw/hamilt_stodft/test/test_hamilt_sto.cpp

@@ -0,0 +1,142 @@
+#include "../hamilt_sdft_pw.h"
+#include "module_hamilt_general/operator.h"
+
+#include "gtest/gtest.h"
+#include <vector>
+
+K_Vectors::K_Vectors(){}
+K_Vectors::~K_Vectors(){}
+elecstate::Potential::~Potential(){}
+void elecstate::Potential::cal_v_eff(Charge const*, UnitCell const*, ModuleBase::matrix&){}
+void elecstate::Potential::cal_fixed_v(double*){}
+
+template <typename T, typename Device>
+hamilt::HamiltPW<T, Device>::HamiltPW(elecstate::Potential* pot_in, ModulePW::PW_Basis_K* wfc_basis, K_Vectors* p_kv){}
+template <typename T, typename Device>
+hamilt::HamiltPW<T, Device>::~HamiltPW(){
+    delete this->ops;
+};
+template <typename T, typename Device>
+void hamilt::HamiltPW<T, Device>::updateHk(int){}
+template <typename T, typename Device>
+void hamilt::HamiltPW<T, Device>::sPsi(T const*, T*, const int, const int, const int) const{}
+
+template class hamilt::HamiltPW<std::complex<double>, base_device::DEVICE_CPU>;
+template class hamilt::HamiltPW<std::complex<float>, base_device::DEVICE_CPU>;
+
+/************************************************
+ *  unit test of hamilt_sto_pw.cpp
+ * - Tested Functions:
+ *  - void hPsi(const T* psi_in, T* hpsi, const int& nbands)
+ *  - void hPsi_norm(const T* psi_in, T* hpsi, const int& nbands)
+ ***********************************************/
+
+template <typename T, typename Device>
+class TestOp : public hamilt::Operator<T, Device>
+{
+  public:
+    virtual void act(const int nbands,
+                     const int nbasis,
+                     const int npol,
+                     const T* tmpsi_in,
+                     T* tmhpsi,
+                     const int ngk_ik = 0,
+                     const bool is_first_node = false) const override
+    {
+        for (int i = 0; i < nbands; i++)
+        {
+            for (int j = 0; j < nbasis; j++)
+            {
+                tmhpsi[i * nbasis + j] = tmpsi_in[i * nbasis + j];
+            }
+        }
+    }
+};
+
+class TestHamiltSto : public ::testing::Test
+{
+  public:
+    TestHamiltSto()
+    {
+        const int nbands = 1;
+        const int nbasis = 2;
+        const int npol = 1;
+        // Initialize the hamilt_sto_pw
+        pot = new elecstate::Potential();
+        wfc_basis = new ModulePW::PW_Basis_K();
+        wfc_basis->npwk_max = 2;
+        p_kv = new K_Vectors();
+        std::vector<int> ngk = {2};
+        p_kv->ngk = ngk;
+        hamilt_sto = new hamilt::HamiltSdftPW<std::complex<double>, base_device::DEVICE_CPU>(pot, wfc_basis, p_kv, npol, &emin, &emax);
+        hamilt_sto->ops = new TestOp<std::complex<double>, base_device::DEVICE_CPU>();
+    }
+
+    ~TestHamiltSto()
+    {
+        delete pot;
+        delete wfc_basis;
+        delete p_kv;
+        delete hamilt_sto;
+    }
+
+    elecstate::Potential* pot;
+    ModulePW::PW_Basis_K* wfc_basis;
+    K_Vectors* p_kv;
+    hamilt::HamiltSdftPW<std::complex<double>, base_device::DEVICE_CPU>* hamilt_sto;
+    double emin = -2.0;
+    double emax = 2.0;
+};
+
+TEST_F(TestHamiltSto, hPsi)
+{
+    const int nbands = 1;
+    const int nbasis = 2;
+    // Prepare the input psi
+    std::vector<std::complex<double>> psi_in(nbands * nbasis);
+    std::vector<std::complex<double>> hpsi(nbands * nbasis);
+
+    for (int i = 0; i < nbands; i++)
+    {
+        for (int j = 0; j < nbasis; j++)
+        {
+            psi_in[i * nbasis + j] = i + j;
+        }
+    }
+    hamilt_sto->hPsi(psi_in.data(), hpsi.data(), nbands);
+    // Check the result
+    for (int i = 0; i < nbands; i++)
+    {
+        for (int j = 0; j < nbasis; j++)
+        {
+            EXPECT_EQ(hpsi[i * nbasis + j], psi_in[i * nbasis + j]);
+        }
+    }
+}
+
+TEST_F(TestHamiltSto, hPsi_norm)
+{
+    int nbands = 1;
+    int nbasis = 2;
+    std::vector<std::complex<double>> psi_in(nbands * nbasis);
+    std::vector<std::complex<double>> hpsi(nbands * nbasis);
+
+    for (int i = 0; i < nbands; i++)
+    {
+        for (int j = 0; j < nbasis; j++)
+        {
+            psi_in[i * nbasis + j] = i + j;
+        }
+    }
+
+    hamilt_sto->hPsi_norm(psi_in.data(), hpsi.data(), nbands);
+
+    // Check the result
+    for (int i = 0; i < nbands; i++)
+    {
+        for (int j = 0; j < nbasis; j++)
+        {
+            EXPECT_EQ(hpsi[i * nbasis + j], psi_in[i * nbasis + j] * 0.5);
+        }
+    }
+}