test: unittest of diago_cg

root · root · commit 15422e79d519 · 2022-03-25T15:43:23.000+08:00
diff --git a/source/src_pw/CMakeLists.txt b/source/src_pw/CMakeLists.txt
@@ -78,3 +78,7 @@ add_library(
     OBJECT
     ${objects}
 )
+
+IF (BUILD_TESTING)
+  add_subdirectory(test)
+endif()
diff --git a/source/src_pw/test/CMakeLists.txt b/source/src_pw/test/CMakeLists.txt
@@ -0,0 +1,14 @@
+remove_definitions(-D__MPI)
+#AddTest(
+#  TARGET hsolver_david
+#  LIBS ${math_libs} base 
+#  SOURCES diago_david_test.cpp ../diago_david.cpp ../../src_parallel/parallel_reduce.cpp 
+#)
+
+AddTest(
+  TARGET hsolver_cg
+  LIBS ${math_libs} base 
+  SOURCES diago_cg_test.cpp ../diago_cg.cpp ../../src_parallel/parallel_reduce.cpp 
+)
+
+install(FILES data-H DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
diff --git a/source/src_pw/test/data-H b/source/src_pw/test/data-H
@@ -0,0 +1,26 @@
+26 (-0.0474889,-5.98146e-35) (-0.0280193,2.89495e-32) (5.78676e-16,2.6847e-17) (-8.43762e-16,-6.52942e-33) (-5.86471e-16,-4.05316e-33) (5.92884e-17,-3.16901e-17) (-2.77999e-16,-1.82753e-33) (-4.40321e-16,4.02117e-33) (-0.0709065,8.25339e-34) (2.37115e-16,3.83366e-33) (-1.04632e-16,-3.55692e-33) (-2.2187e-16,3.2618e-33) (2.14618e-16,-4.87513e-18) (-4.58924e-16,2.8576e-17) (-9.13223e-16,-8.65595e-18) (0.214964,1.31628e-17) (1.30968e-16,6.08416e-33) (1.71156e-16,-1.34484e-33) (0.0465178,2.84839e-18) (-4.23915e-16,-1.49579e-32) (1.77269e-16,-3.28385e-32) (2.74844e-17,3.21644e-18) (1.90814e-16,-2.09353e-32) (3.49559e-16,1.79037e-32) (1.88806e-16,-1.56835e-32) (0.0716488,4.38722e-18)
+ (0.424032,-3.2732e-34) (-1.06087e-16,-1.89715e-17) (5.4383e-17,5.81737e-33) (3.34151e-16,-2.75547e-32) (-1.23395e-16,7.41127e-17) (5.62346e-16,-1.70969e-32) (5.28666e-16,-1.51023e-32) (0.065165,3.16122e-35) (3.96051e-16,1.14072e-32) (1.18459e-16,1.89175e-32) (-1.58035e-16,-2.55897e-33) (2.55826e-16,-1.51548e-17) (1.06935e-15,-8.65595e-18) (2.80911e-16,-4.62695e-17) (-0.356129,-2.18066e-17) (2.36278e-16,2.60983e-32) (2.3983e-16,2.73656e-32) (0.232009,1.42065e-17) (2.28285e-16,2.93821e-32) (3.10071e-16,5.39947e-32) (3.16242e-17,-5.73995e-18) (5.04886e-16,4.45276e-32) (-2.04316e-16,-9.57408e-33) (-2.48305e-16,-1.08767e-32) (0.0251635,1.54082e-18)
+ (0.146957,1.31399e-33) (-1.62535e-16,1.67969e-32) (2.94738e-16,1.67123e-32) (0.141565,-2.70947e-32) (-6.45129e-16,-2.56986e-33) (-2.18602e-16,2.65993e-32) (-5.46687e-16,-3.16467e-18) (-1.51327e-16,-6.46626e-33) (-3.81222e-16,5.63908e-34) (-1.34612e-16,1.93975e-32) (0.216054,-7.6487e-33) (-0.214964,-1.31628e-17) (0.356129,2.18066e-17) (5.39227e-17,2.3971e-17) (-1.90037e-16,-4.37545e-34) (-4.04521e-16,-6.33318e-33) (7.70898e-17,-1.71135e-17) (-1.4844e-16,-1.85266e-32) (1.68293e-16,2.47808e-32) (0.0279895,1.71386e-18) (1.22735e-16,2.34995e-33) (2.61634e-17,2.41167e-33) (2.10379e-16,2.37239e-32) (-8.95418e-17,1.26103e-17)
+ (0.312701,7.84939e-34) (-3.32519e-16,-7.36415e-33) (-7.43672e-16,7.57086e-33) (0.24062,1.97265e-32) (1.83077e-17,-8.72935e-19) (1.95724e-16,9.81099e-34) (3.37639e-16,3.75328e-18) (0.0789492,-2.3249e-33) (4.157e-16,-3.05308e-33) (-5.93188e-16,-8.91038e-33) (-5.88386e-16,-3.66575e-32) (-2.01584e-16,-2.1476e-32) (-1.66794e-17,-1.82772e-32) (-9.5994e-17,4.78307e-19) (-0.0424631,-2.60012e-18) (-3.38879e-17,-2.28861e-33) (2.79068e-16,6.25614e-19) (0.163829,1.00316e-17) (-7.54147e-17,7.01138e-34) (-0.0526523,-3.22402e-18) (9.79075e-17,7.23046e-18) (-9.92513e-17,-9.54732e-33) (-9.08101e-17,-1.60482e-32)
+ (0.312701,-3.0334e-34) (5.9711e-17,1.73458e-32) (-1.1544e-16,-8.72935e-19) (0.24062,5.6256e-33) (-4.43856e-16,-1.21416e-33) (0.0789492,-8.86281e-33) (-8.66224e-16,3.75328e-18) (-1.67876e-16,-2.37266e-33) (-3.95898e-16,-2.85752e-33) (1.50964e-16,3.4194e-32) (-1.65291e-16,2.2817e-33) (2.65028e-16,-4.04614e-33) (-0.0424631,-2.60012e-18) (8.67741e-17,4.78307e-19) (6.57602e-17,-1.12596e-33) (0.163829,1.00316e-17) (5.37974e-17,6.25614e-19) (-3.20652e-17,-7.92726e-33) (-3.35558e-16,7.23046e-18) (-0.0526523,-3.22402e-18) (5.60834e-17,-1.83587e-33) (5.42393e-16,3.01394e-32)
+ (1.20976,-2.32639e-33) (7.59831e-16,-9.04949e-33) (2.45483e-16,6.55067e-33) (-6.19376e-16,1.00241e-17) (-1.11585e-16,2.39001e-32) (-8.97765e-16,-1.37148e-32) (-1.01053e-16,-2.33083e-32) (-0.192847,-2.80152e-32) (-0.0465178,-2.84839e-18) (-0.232009,-1.42065e-17) (-2.12609e-16,-1.71135e-17) (1.12317e-16,3.168e-32) (1.73313e-16,2.04926e-32) (6.47682e-17,-4.37119e-17) (-2.15581e-16,-8.62907e-33) (2.68904e-16,2.62515e-32) (-0.250095,-1.53139e-17) (2.48529e-16,3.91618e-33) (6.68343e-17,2.06406e-32) (-2.49385e-16,-1.50537e-32) (2.81913e-17,-2.37999e-17)
+ (0.660331,3.44485e-33) (-3.90348e-17,2.06439e-32) (3.62704e-16,1.95417e-33) (4.63226e-16,2.91842e-18) (0.0185087,9.69977e-33) (2.96702e-16,-1.32401e-32) (2.39382e-16,-6.56742e-33) (7.38876e-16,5.75451e-32) (3.04709e-16,-2.56747e-32) (3.46009e-17,3.23938e-33) (-3.2982e-16,6.25614e-19) (0.163829,1.00316e-17) (-1.84139e-16,-4.42106e-32) (-2.06471e-16,-4.21798e-18) (0.144744,8.86302e-18) (1.67903e-16,1.23696e-32) (-0.0395766,-2.42337e-18) (-2.4912e-16,-6.67763e-18) (1.53232e-16,7.82675e-33) (1.35766e-17,1.81976e-32)
+ (0.660331,1.92374e-33) (-3.40987e-16,-1.54146e-34) (0.0185087,1.10368e-33) (-3.72492e-16,2.91842e-18) (2.66731e-16,-6.32381e-33) (2.19025e-17,7.74993e-33) (-3.13662e-16,-1.61523e-32) (3.80783e-16,2.00573e-32) (2.10767e-16,1.84222e-32) (0.163829,1.00316e-17) (-5.40008e-18,6.25614e-19) (-4.99145e-16,-5.34338e-32) (0.144744,8.86302e-18) (-1.05698e-16,-4.21798e-18) (3.3712e-17,-1.84847e-33) (1.781e-16,-6.67763e-18) (-0.0395766,-2.42337e-18) (-1.38483e-16,-3.00496e-33) (4.18154e-16,4.67357e-32)
+ (1.23884,2.73293e-35) (1.13105e-16,4.79011e-34) (2.34979e-16,-1.4209e-33) (-3.46244e-16,-1.23851e-33) (6.10866e-16,2.87796e-18) (7.79049e-17,3.21644e-18) (1.21229e-18,-5.73995e-18) (-0.0279895,-1.71386e-18) (9.43205e-17,-4.49432e-33) (1.46343e-16,6.48356e-33) (0.250095,1.53139e-17) (5.33013e-17,1.48935e-34) (1.15596e-16,1.05152e-32) (6.97274e-17,9.40904e-18) (7.98969e-17,1.62904e-33) (3.65735e-17,7.68552e-33) (-5.28379e-17,-6.46957e-33) (0.134612,8.24259e-18)
+ (1.22859,7.68618e-34) (-2.07783e-16,1.25751e-33) (-2.94045e-18,1.58571e-33) (-2.73645e-18,-1.96866e-33) (6.38371e-16,8.02718e-32) (3.10733e-16,2.08266e-32) (-5.45831e-16,-1.3719e-32) (0.0526523,3.22402e-18) (2.60782e-16,-7.23046e-18) (-2.87613e-16,-2.06475e-32) (0.0395766,2.42337e-18) (5.28034e-16,6.67763e-18) (-1.10932e-16,-3.57314e-33) (1.29459e-16,-4.94791e-18) (0.177144,1.0847e-17) (1.68073e-16,1.62939e-32) (9.23031e-18,-3.36819e-32)
+ (1.22859,-6.07516e-34) (1.19815e-16,-2.07826e-34) (-3.64287e-16,-1.50852e-33) (2.1073e-16,3.48525e-32) (1.59871e-17,2.124e-32) (5.55579e-17,1.52527e-32) (-2.95039e-16,-7.23046e-18) (0.0526523,3.22402e-18) (-2.02793e-16,-2.55035e-32) (-1.23954e-16,6.67763e-18) (0.0395766,2.42337e-18) (4.87115e-17,1.38463e-32) (0.177144,1.0847e-17) (5.21922e-17,-4.94791e-18) (-2.48515e-17,-1.57978e-33) (3.29261e-16,-7.55987e-33)
+ (1.32171,-1.67517e-34) (-7.00958e-17,3.71374e-33) (1.24903e-16,-1.55758e-32) (-3.66349e-16,-3.61155e-32) (-3.77888e-16,-7.029e-33) (7.82991e-17,1.05915e-32) (-5.72286e-17,-7.66391e-34) (3.0633e-16,7.60871e-33) (-2.48587e-16,-6.67721e-33) (-4.19015e-17,-3.14598e-33) (-1.05101e-16,-3.56636e-33) (2.09655e-16,1.07034e-32) (-6.30196e-17,5.35188e-33) (-8.44132e-17,1.69871e-17) (-5.88102e-17,1.1423e-33)
+ (1.18947,6.45546e-35) (0.0716488,4.38722e-18) (0.0251635,1.54082e-18) (-1.61116e-16,-1.26103e-17) (1.90554e-18,1.91297e-32) (2.61279e-16,1.82322e-32) (1.13101e-16,2.37999e-17) (-1.84555e-17,-1.61031e-32) (1.51866e-16,1.38679e-32) (0.134612,8.24259e-18) (3.65251e-17,6.56993e-33) (-3.68098e-16,-2.14507e-32) (1.48233e-17,2.66945e-33) (-4.92914e-17,-5.26916e-18)
+ (-0.0474889,-7.65301e-35) (-0.0280193,2.8874e-32) (4.23437e-18,2.6847e-17) (2.6647e-16,-7.49841e-33) (5.53321e-16,-4.33423e-33) (6.99735e-16,-3.16901e-17) (1.98879e-17,-8.82572e-33) (-5.74395e-16,-6.78911e-33) (-0.0709065,-1.81596e-33) (9.07881e-17,-2.20716e-33) (1.30451e-16,4.27953e-33) (2.7974e-16,-2.24255e-33) (1.62603e-16,4.87513e-18)
+ (0.424032,-1.36665e-33) (-2.68466e-16,-1.89715e-17) (6.75927e-17,5.0123e-33) (1.41306e-16,-8.43829e-33) (8.45022e-17,7.41127e-17) (6.50911e-18,-2.27457e-32) (1.64858e-16,1.90246e-32) (0.065165,2.1455e-34) (-1.48934e-16,1.79699e-32) (-1.22886e-16,-7.00624e-33) (-4.66311e-16,3.73025e-33) (1.39142e-16,1.51548e-17)
+ (0.146957,3.93848e-35) (6.04383e-16,9.4407e-33) (2.05714e-16,1.24564e-32) (0.141565,2.00358e-32) (6.88895e-16,6.75403e-33) (6.83021e-17,2.29084e-33) (-6.16351e-16,-3.16467e-18) (5.89351e-16,3.67307e-33) (-8.81093e-18,-1.40789e-33) (-1.1126e-16,1.14411e-32) (-0.216054,3.45391e-33)
+ (0.312701,3.74832e-34) (-1.40854e-18,-8.86783e-33) (6.03412e-16,-1.32124e-32) (0.24062,4.87142e-32) (4.024e-17,8.72935e-19) (2.88174e-16,-1.9029e-33) (-7.61365e-17,3.75328e-18) (-0.0789492,-5.37485e-33) (3.59289e-16,-2.56208e-33) (-4.18307e-16,2.58937e-33)
+ (0.312701,-4.23557e-34) (1.58178e-16,-6.6742e-33) (-1.16673e-16,8.72935e-19) (0.24062,2.37719e-33) (4.35233e-16,-1.06937e-33) (-0.0789492,5.88496e-33) (1.27478e-17,3.75328e-18) (-1.52311e-17,2.51922e-33) (-1.62819e-16,-4.88769e-33)
+ (1.20976,6.23948e-33) (1.02659e-16,-9.75552e-33) (-7.79614e-18,5.26597e-33) (-2.16899e-16,1.00241e-17) (-4.91759e-16,1.30602e-32) (-1.29391e-16,-3.97436e-33) (-1.38314e-16,-3.95024e-32) (0.192847,4.96621e-33)
+ (0.660331,-9.81783e-34) (-1.60625e-16,1.49615e-32) (-4.91805e-16,-8.82244e-33) (2.15867e-19,2.91842e-18) (-0.0185087,-9.5203e-33) (-7.61462e-17,-6.34575e-35) (-1.68142e-16,2.26047e-33)
+ (0.660331,-2.43293e-33) (-3.27291e-16,2.37406e-33) (-0.0185087,-1.97481e-32) (-1.09533e-16,2.91842e-18) (-9.18355e-17,9.50719e-34) (4.43003e-16,-7.81445e-33)
+ (1.23884,4.99495e-36) (2.6389e-16,-3.43386e-34) (-3.19608e-17,-2.28455e-34) (-2.31556e-16,1.56438e-34) (1.5205e-15,-2.87796e-18)
+ (1.22859,1.03578e-34) (-1.31097e-17,1.34437e-33) (8.47444e-16,-1.64245e-33) (-3.45641e-17,-2.2015e-34)
+ (1.22859,-6.9068e-34) (2.5374e-16,2.92867e-34) (-2.3071e-16,1.86947e-34)
+ (1.32171,-1.85572e-34) (5.21062e-17,-4.79295e-33)
+ (1.18947,-6.8792e-35)
diff --git a/source/src_pw/test/diago_cg_test.cpp b/source/src_pw/test/diago_cg_test.cpp
@@ -0,0 +1,228 @@
+#include "../../module_base/inverse_matrix.h"
+#include "../../module_base/lapack_connector.h"
+#include "../diago_cg.h"
+#include "diago_mock.h"
+#include "mpi.h"
+
+#include "gtest/gtest.h"
+#include <random>
+
+/************************************************
+ *  unit test of functions in Diago_CG
+ ***********************************************/
+
+/**
+ * Class Diago_CG is an approach for eigenvalue problems
+ * This unittest test the function Diago_CG::diag()
+ * with different examples.
+ *  - the Hermite matrices (npw=500,1000) produced using random numbers and with sparsity of 0%, 60%, 80%
+ *  - the Hamiltonian matrix read from "data-H", produced by using out_hs in INPUT of a LCAO calculation
+ *  - a 2x2 Hermite matrix for learning and checking
+ *
+ * Note:
+ * The test is passed when the eignvalues are closed to these calculated by LAPACK.
+ * It is used together with a header file diago_mock.h.
+ * The default Hermite matrix generated here is real symmetric, one can add an imaginary part
+ * by changing two commented out lines in diago_mock.h.
+ *
+ */
+
+// call lapack in order to compare to cg
+void lapackEigen(int &npw, ModuleBase::ComplexMatrix &hm, double *e, bool outtime = false)
+{
+    clock_t start, end;
+    start = clock();
+    int lwork = 2 * npw;
+    std::complex<double> *work2 = new std::complex<double>[lwork];
+    double *rwork = new double[3 * npw - 2];
+    int info = 0;
+    LapackConnector::zheev('V', 'U', npw, hm, npw, e, work2, lwork, rwork, &info);
+    end = clock();
+    if (outtime)
+        std::cout << "Lapack Run time: " << (double)(end - start) / CLOCKS_PER_SEC << " S" << std::endl;
+    delete[] rwork;
+    delete[] work2;
+}
+
+class DiagoCGPrepare
+{
+  public:
+    DiagoCGPrepare(int nband, int npw, bool sub, int sparsity, bool reorder, double eps, int maxiter, double threshold)
+        : nband(nband), npw(npw), sub(sub), sparsity(sparsity), reorder(reorder), eps(eps), maxiter(maxiter),
+          threshold(threshold)
+    {
+    }
+
+    int nband, npw, sparsity, maxiter, notconv;
+    // eps is the convergence threshold within cg_diago
+    double eps, avg_iter;
+    bool sub; // do subspace diagonalization if true
+    bool reorder;
+    double threshold;
+    // threshold is the comparison standard between cg and lapack
+
+    void CompareEigen(double *precondition)
+    {
+        // calculate eigenvalues by LAPACK;
+        double *e_lapack = new double[npw];
+        ModuleBase::ComplexMatrix ev = DIAGOTEST::hmatrix;
+        lapackEigen(npw, ev, e_lapack, false);
+        // initial guess of psi by perturbing lapack psi
+        ModuleBase::ComplexMatrix psiguess(nband, npw);
+        std::default_random_engine p(1);
+        std::uniform_int_distribution<unsigned> u(1, 10);
+        for (int i = 0; i < nband; i++)
+        {
+            for (int j = 0; j < npw; j++)
+            {
+                // psiguess(i,j) = ev(j,i)*(1+u(p)/10.);
+                psiguess(i, j) = ev(j, i) * u(p) / 10.;
+            }
+        }
+        // run cg
+        clock_t start, end;
+        start = clock();
+        avg_iter = 0.0;
+        notconv = 0;
+        double *en = new double[npw];
+        int ik = 1;
+        int ntry = 0;
+        Hamilt_PW hpw;
+        Diago_CG cg(&hpw);
+        do
+        {
+            if (sub && ntry > 0)
+            {
+                hpw.diagH_subspace(ik, nband, nband, psiguess, psiguess, en);
+            }
+            cg.diag(psiguess, en, npw, npw, nband, precondition, eps, maxiter, reorder, notconv, avg_iter);
+            ++ntry;
+        } while ((ntry <= 5) && (notconv > 0));
+        end = clock();
+        // std::cout<<"diag Run time: "<<(double)(end - start) / CLOCKS_PER_SEC<<" S, notconv="
+        //				   << notconv <<", avg_iter=" << avg_iter << std::endl;
+        // std::cout << " ntry " << ntry << std::endl;
+        for (int i = 0; i < nband; i++)
+        {
+            // std::cout << " en " << en[i] << " e_lapack " << e_lapack[i] << std::endl;
+            EXPECT_NEAR(en[i], e_lapack[i], threshold);
+        }
+
+        delete[] en;
+        delete[] e_lapack;
+    }
+};
+
+class DiagoCGTest : public ::testing::TestWithParam<DiagoCGPrepare>
+{
+};
+
+TEST_P(DiagoCGTest, RandomHamilt)
+{
+    DiagoCGPrepare dcp = GetParam();
+    // std::cout << "npw=" << dcp.npw << ", nband=" << dcp.nband << ", sparsity="
+    //		  << dcp.sparsity << ", eps=" << dcp.eps << std::endl;
+
+    HPsi hpsi(dcp.nband, dcp.npw, dcp.sparsity);
+    DIAGOTEST::hmatrix = hpsi.hamilt();
+    DIAGOTEST::npw = dcp.npw;
+    // ModuleBase::ComplexMatrix psi = hpsi.psi();
+    dcp.CompareEigen(hpsi.precond());
+}
+
+INSTANTIATE_TEST_SUITE_P(VerifyCG,
+                         DiagoCGTest,
+                         ::testing::Values(
+                             // nband, npw, sub, sparsity, reorder, eps, maxiter, threshold
+                             DiagoCGPrepare(10, 500, true, 0, true, 1e-5, 50, 1e-3),
+                             DiagoCGPrepare(20, 500, true, 6, true, 1e-5, 50, 1e-3),
+                             DiagoCGPrepare(20, 1000, true, 8, true, 1e-5, 50, 1e-3),
+                             DiagoCGPrepare(40, 1000, true, 8, true, 1e-5, 50, 1e-3)));
+
+// check that the mock class HPsi work well
+// in generating a Hermite matrix
+TEST(DiagoCGTest, Hamilt)
+{
+    int dim = 2;
+    int nbnd = 2;
+    HPsi hpsi(nbnd, dim);
+    ModuleBase::ComplexMatrix hm = hpsi.hamilt();
+    EXPECT_EQ(hm.nr, 2);
+    EXPECT_EQ(hm.nc, 2);
+    EXPECT_EQ(hm(0, 0).imag(), 0.0);
+    EXPECT_EQ(hm(1, 1).imag(), 0.0);
+    EXPECT_EQ(conj(hm(1, 0)).real(), hm(0, 1).real());
+    EXPECT_EQ(conj(hm(1, 0)).imag(), hm(0, 1).imag());
+}
+
+// check that lapack work well
+// for an eigenvalue problem
+TEST(DiagoCGTest, ZHEEV)
+{
+    int dim = 100;
+    int nbnd = 2;
+    HPsi hpsi(nbnd, dim);
+    ModuleBase::ComplexMatrix hm = hpsi.hamilt();
+    ModuleBase::ComplexMatrix hm_backup = hm;
+    ModuleBase::ComplexMatrix eig(dim, dim);
+    double e[dim];
+    // using zheev to do a direct test
+    lapackEigen(dim, hm, e);
+    eig = transpose(hm, true) * hm_backup * hm;
+    // for (int i=0;i<dim;i++) std::cout<< " e[i] "<<e[i]<<std::endl;
+    for (int i = 0; i < dim; i++)
+    {
+        EXPECT_NEAR(e[i], eig(i, i).real(), 1e-10);
+    }
+}
+
+// cg for a 2x2 matrix
+TEST(DiagoCGTest, TwoByTwo)
+{
+    int dim = 2;
+    int nband = 2;
+    ModuleBase::ComplexMatrix hm(2, 2);
+    hm(0, 0) = std::complex<double>{4.0, 0.0};
+    hm(0, 1) = std::complex<double>{1.0, 0.0};
+    hm(1, 0) = std::complex<double>{1.0, 0.0};
+    hm(1, 1) = std::complex<double>{3.0, 0.0};
+    // nband, npw, sub, sparsity, reorder, eps, maxiter, threshold
+    DiagoCGPrepare dcp(nband, dim, false, 0, true, 1e-4, 50, 1e-10);
+    HPsi hpsi;
+    hpsi.create(nband, dim);
+    DIAGOTEST::hmatrix = hm;
+    DIAGOTEST::npw = dim;
+    dcp.CompareEigen(hpsi.precond());
+}
+
+TEST(DiagoCGTest, readH)
+{
+    // read Hamilt matrix from file data-H
+    ModuleBase::ComplexMatrix hm;
+    std::ifstream ifs;
+    ifs.open("data-H");
+    DIAGOTEST::readh(ifs, hm);
+    ifs.close();
+    int dim = hm.nr;
+    int nband = 10; // not nband < dim, here dim = 26 in data-H
+    // nband, npw, sub, sparsity, reorder, eps, maxiter, threshold
+    DiagoCGPrepare dcp(nband, dim, true, 0, true, 1e-4, 50, 1e-3);
+    HPsi hpsi;
+    hpsi.create(nband, dim);
+    DIAGOTEST::hmatrix = hpsi.hamilt();
+    DIAGOTEST::npw = dim;
+    dcp.CompareEigen(hpsi.precond());
+}
+
+int main(int argc, char **argv)
+{
+
+    MPI_Init(&argc, &argv);
+
+    testing::InitGoogleTest(&argc, argv);
+    int result = RUN_ALL_TESTS();
+
+    MPI_Finalize();
+
+    return result;
+}
diff --git a/source/src_pw/test/diago_mock.h b/source/src_pw/test/diago_mock.h

Original file line number	Diff line number	Diff line change
`@@ -78,3 +78,7 @@ add_library(`
`78`	`78`	`OBJECT`
`79`	`79`	`${objects}`
`80`	`80`	`)`
	`81`	`+`
	`82`	`+IF (BUILD_TESTING)`
	`83`	`+ add_subdirectory(test)`
	`84`	`+endif()`