static char help[] = "Test LAPACK routine ZHEEV, ZHEEVX, ZHEGV and ZHEGVX. \n\ ZHEEV computes all eigenvalues and, optionally, eigenvectors of a complex Hermitian matrix A. \n\n"; #include #include extern PetscErrorCode CkEigenSolutions(PetscInt, Mat, PetscInt, PetscInt, PetscReal *, Vec *, PetscReal *); int main(int argc, char **args) { Mat A, A_dense, B; Vec *evecs; PetscBool flg, TestZHEEV = PETSC_TRUE, TestZHEEVX = PETSC_FALSE, TestZHEGV = PETSC_FALSE, TestZHEGVX = PETSC_FALSE; PetscBool isSymmetric; PetscScalar *arrayA, *arrayB, *evecs_array = NULL, *work; PetscReal *evals, *rwork; PetscMPIInt size; PetscInt m, i, j, cklvl = 2; PetscReal vl, vu, abstol = 1.e-8; PetscBLASInt nn, nevs, il, iu, *iwork, *ifail, lwork, lierr, bn, one = 1; PetscReal tols[2]; PetscScalar v, sigma2; PetscRandom rctx; PetscReal h2, sigma1 = 100.0; PetscInt dim, Ii, J, n = 6, use_random; PetscFunctionBeginUser; PetscCall(PetscInitialize(&argc, &args, NULL, help)); PetscCallMPI(MPI_Comm_size(PETSC_COMM_WORLD, &size)); PetscCheck(size == 1, PETSC_COMM_WORLD, PETSC_ERR_WRONG_MPI_SIZE, "This is a uniprocessor example only!"); PetscCall(PetscOptionsHasName(NULL, NULL, "-test_zheevx", &flg)); if (flg) { TestZHEEV = PETSC_FALSE; TestZHEEVX = PETSC_TRUE; } PetscCall(PetscOptionsHasName(NULL, NULL, "-test_zhegv", &flg)); if (flg) { TestZHEEV = PETSC_FALSE; TestZHEGV = PETSC_TRUE; } PetscCall(PetscOptionsHasName(NULL, NULL, "-test_zhegvx", &flg)); if (flg) { TestZHEEV = PETSC_FALSE; TestZHEGVX = PETSC_TRUE; } PetscCall(PetscOptionsGetReal(NULL, NULL, "-sigma1", &sigma1, NULL)); PetscCall(PetscOptionsGetInt(NULL, NULL, "-n", &n, NULL)); dim = n * n; PetscCall(MatCreate(PETSC_COMM_SELF, &A)); PetscCall(MatSetSizes(A, PETSC_DECIDE, PETSC_DECIDE, dim, dim)); PetscCall(MatSetType(A, MATSEQDENSE)); PetscCall(MatSetFromOptions(A)); PetscCall(MatSetUp(A)); PetscCall(PetscOptionsHasName(NULL, NULL, "-norandom", &flg)); if (flg) use_random = 0; else use_random = 1; if (use_random) { PetscCall(PetscRandomCreate(PETSC_COMM_SELF, &rctx)); PetscCall(PetscRandomSetFromOptions(rctx)); PetscCall(PetscRandomSetInterval(rctx, 0.0, PETSC_i)); } else { sigma2 = 10.0 * PETSC_i; } h2 = 1.0 / ((n + 1) * (n + 1)); for (Ii = 0; Ii < dim; Ii++) { v = -1.0; i = Ii / n; j = Ii - i * n; if (i > 0) { J = Ii - n; PetscCall(MatSetValues(A, 1, &Ii, 1, &J, &v, ADD_VALUES)); } if (i < n - 1) { J = Ii + n; PetscCall(MatSetValues(A, 1, &Ii, 1, &J, &v, ADD_VALUES)); } if (j > 0) { J = Ii - 1; PetscCall(MatSetValues(A, 1, &Ii, 1, &J, &v, ADD_VALUES)); } if (j < n - 1) { J = Ii + 1; PetscCall(MatSetValues(A, 1, &Ii, 1, &J, &v, ADD_VALUES)); } if (use_random) PetscCall(PetscRandomGetValue(rctx, &sigma2)); v = 4.0 - sigma1 * h2; PetscCall(MatSetValues(A, 1, &Ii, 1, &Ii, &v, ADD_VALUES)); } /* make A complex Hermitian */ v = sigma2 * h2; Ii = 0; J = 1; PetscCall(MatSetValues(A, 1, &Ii, 1, &J, &v, ADD_VALUES)); v = -sigma2 * h2; PetscCall(MatSetValues(A, 1, &J, 1, &Ii, &v, ADD_VALUES)); if (use_random) PetscCall(PetscRandomDestroy(&rctx)); PetscCall(MatAssemblyBegin(A, MAT_FINAL_ASSEMBLY)); PetscCall(MatAssemblyEnd(A, MAT_FINAL_ASSEMBLY)); m = n = dim; /* Check whether A is symmetric */ PetscCall(PetscOptionsHasName(NULL, NULL, "-check_symmetry", &flg)); if (flg) { Mat Trans; PetscCall(MatTranspose(A, MAT_INITIAL_MATRIX, &Trans)); PetscCall(MatEqual(A, Trans, &isSymmetric)); PetscCheck(isSymmetric, PETSC_COMM_SELF, PETSC_ERR_USER, "A must be symmetric"); PetscCall(MatDestroy(&Trans)); } /* Convert aij matrix to MatSeqDense for LAPACK */ PetscCall(PetscObjectTypeCompare((PetscObject)A, MATSEQDENSE, &flg)); if (flg) { PetscCall(MatDuplicate(A, MAT_COPY_VALUES, &A_dense)); } else { PetscCall(MatConvert(A, MATSEQDENSE, MAT_INITIAL_MATRIX, &A_dense)); } PetscCall(MatCreate(PETSC_COMM_SELF, &B)); PetscCall(MatSetSizes(B, PETSC_DECIDE, PETSC_DECIDE, dim, dim)); PetscCall(MatSetType(B, MATSEQDENSE)); PetscCall(MatSetFromOptions(B)); PetscCall(MatSetUp(B)); v = 1.0; for (Ii = 0; Ii < dim; Ii++) PetscCall(MatSetValues(B, 1, &Ii, 1, &Ii, &v, ADD_VALUES)); /* Solve standard eigenvalue problem: A*x = lambda*x */ /*===================================================*/ PetscCall(PetscBLASIntCast(2 * n, &lwork)); PetscCall(PetscBLASIntCast(n, &bn)); PetscCall(PetscMalloc1(n, &evals)); PetscCall(PetscMalloc1(lwork, &work)); PetscCall(MatDenseGetArray(A_dense, &arrayA)); if (TestZHEEV) { /* test zheev() */ PetscCall(PetscPrintf(PETSC_COMM_WORLD, " LAPACKsyev: compute all %" PetscInt_FMT " eigensolutions...\n", m)); PetscCall(PetscMalloc1(3 * n - 2, &rwork)); LAPACKsyev_("V", "U", &bn, arrayA, &bn, evals, work, &lwork, rwork, &lierr); PetscCall(PetscFree(rwork)); evecs_array = arrayA; nevs = m; il = 1; iu = m; } if (TestZHEEVX) { il = 1; PetscCall(PetscBLASIntCast(0.2 * m, &iu)); PetscCall(PetscPrintf(PETSC_COMM_WORLD, " LAPACKsyevx: compute %d to %d-th eigensolutions...\n", il, iu)); PetscCall(PetscMalloc1(m * n + 1, &evecs_array)); PetscCall(PetscMalloc1(7 * n + 1, &rwork)); PetscCall(PetscMalloc1(5 * n + 1, &iwork)); PetscCall(PetscMalloc1(n + 1, &ifail)); /* in the case "I", vl and vu are not referenced */ vl = 0.0; vu = 8.0; PetscCall(PetscBLASIntCast(n, &nn)); LAPACKsyevx_("V", "I", "U", &bn, arrayA, &bn, &vl, &vu, &il, &iu, &abstol, &nevs, evals, evecs_array, &nn, work, &lwork, rwork, iwork, ifail, &lierr); PetscCall(PetscFree(iwork)); PetscCall(PetscFree(ifail)); PetscCall(PetscFree(rwork)); } if (TestZHEGV) { PetscCall(PetscPrintf(PETSC_COMM_WORLD, " LAPACKsygv: compute all %" PetscInt_FMT " eigensolutions...\n", m)); PetscCall(PetscMalloc1(3 * n + 1, &rwork)); PetscCall(MatDenseGetArray(B, &arrayB)); LAPACKsygv_(&one, "V", "U", &bn, arrayA, &bn, arrayB, &bn, evals, work, &lwork, rwork, &lierr); evecs_array = arrayA; nevs = m; il = 1; iu = m; PetscCall(MatDenseRestoreArray(B, &arrayB)); PetscCall(PetscFree(rwork)); } if (TestZHEGVX) { il = 1; PetscCall(PetscBLASIntCast(0.2 * m, &iu)); PetscCall(PetscPrintf(PETSC_COMM_WORLD, " LAPACKsygv: compute %d to %d-th eigensolutions...\n", il, iu)); PetscCall(PetscMalloc1(m * n + 1, &evecs_array)); PetscCall(PetscMalloc1(6 * n + 1, &iwork)); ifail = iwork + 5 * n; PetscCall(PetscMalloc1(7 * n + 1, &rwork)); PetscCall(MatDenseGetArray(B, &arrayB)); vl = 0.0; vu = 8.0; PetscCall(PetscBLASIntCast(n, &nn)); LAPACKsygvx_(&one, "V", "I", "U", &bn, arrayA, &bn, arrayB, &bn, &vl, &vu, &il, &iu, &abstol, &nevs, evals, evecs_array, &nn, work, &lwork, rwork, iwork, ifail, &lierr); PetscCall(MatDenseRestoreArray(B, &arrayB)); PetscCall(PetscFree(iwork)); PetscCall(PetscFree(rwork)); } PetscCall(MatDenseRestoreArray(A_dense, &arrayA)); PetscCheck(nevs > 0, PETSC_COMM_SELF, PETSC_ERR_CONV_FAILED, "nev=%d, no eigensolution has found", nevs); /* View evals */ PetscCall(PetscOptionsHasName(NULL, NULL, "-eig_view", &flg)); if (flg) { PetscCall(PetscPrintf(PETSC_COMM_WORLD, " %d evals: \n", nevs)); for (i = 0; i < nevs; i++) PetscCall(PetscPrintf(PETSC_COMM_WORLD, "%" PetscInt_FMT " %g\n", i + il, (double)evals[i])); } /* Check residuals and orthogonality */ PetscCall(PetscMalloc1(nevs + 1, &evecs)); for (i = 0; i < nevs; i++) { PetscCall(VecCreate(PETSC_COMM_SELF, &evecs[i])); PetscCall(VecSetSizes(evecs[i], PETSC_DECIDE, n)); PetscCall(VecSetFromOptions(evecs[i])); PetscCall(VecPlaceArray(evecs[i], evecs_array + i * n)); } tols[0] = PETSC_SQRT_MACHINE_EPSILON; tols[1] = PETSC_SQRT_MACHINE_EPSILON; PetscCall(CkEigenSolutions(cklvl, A, il - 1, iu - 1, evals, evecs, tols)); for (i = 0; i < nevs; i++) PetscCall(VecDestroy(&evecs[i])); PetscCall(PetscFree(evecs)); /* Free work space. */ if (TestZHEEVX || TestZHEGVX) PetscCall(PetscFree(evecs_array)); PetscCall(PetscFree(evals)); PetscCall(PetscFree(work)); PetscCall(MatDestroy(&A_dense)); PetscCall(MatDestroy(&A)); PetscCall(MatDestroy(&B)); PetscCall(PetscFinalize()); return 0; } /*------------------------------------------------ Check the accuracy of the eigen solution ----------------------------------------------- */ /* input: cklvl - check level: 1: check residual 2: 1 and check B-orthogonality locally A - matrix il,iu - lower and upper index bound of eigenvalues eval, evec - eigenvalues and eigenvectors stored in this process tols[0] - reporting tol_res: || A * evec[i] - eval[i]*evec[i] || tols[1] - reporting tol_orth: evec[i]^T*evec[j] - delta_ij */ PetscErrorCode CkEigenSolutions(PetscInt cklvl, Mat A, PetscInt il, PetscInt iu, PetscReal *eval, Vec *evec, PetscReal *tols) { PetscInt i, j, nev; Vec vt1, vt2; /* tmp vectors */ PetscReal norm, tmp, norm_max, dot_max, rdot; PetscScalar dot; PetscFunctionBegin; nev = iu - il; if (nev <= 0) PetscFunctionReturn(PETSC_SUCCESS); PetscCall(VecDuplicate(evec[0], &vt1)); PetscCall(VecDuplicate(evec[0], &vt2)); switch (cklvl) { case 2: dot_max = 0.0; for (i = il; i < iu; i++) { PetscCall(VecCopy(evec[i], vt1)); for (j = il; j < iu; j++) { PetscCall(VecDot(evec[j], vt1, &dot)); if (j == i) { rdot = PetscAbsScalar(dot - (PetscScalar)1.0); } else { rdot = PetscAbsScalar(dot); } if (rdot > dot_max) dot_max = rdot; if (rdot > tols[1]) { PetscCall(VecNorm(evec[i], NORM_INFINITY, &norm)); PetscCall(PetscPrintf(PETSC_COMM_SELF, "|delta(%" PetscInt_FMT ",%" PetscInt_FMT ")|: %g, norm: %g\n", i, j, (double)rdot, (double)norm)); } } } PetscCall(PetscPrintf(PETSC_COMM_SELF, " max|(x_j^T*x_i) - delta_ji|: %g\n", (double)dot_max)); case 1: norm_max = 0.0; for (i = il; i < iu; i++) { PetscCall(MatMult(A, evec[i], vt1)); PetscCall(VecCopy(evec[i], vt2)); tmp = -eval[i]; PetscCall(VecAXPY(vt1, tmp, vt2)); PetscCall(VecNorm(vt1, NORM_INFINITY, &norm)); norm = PetscAbs(norm); if (norm > norm_max) norm_max = norm; /* sniff, and bark if necessary */ if (norm > tols[0]) PetscCall(PetscPrintf(PETSC_COMM_WORLD, " residual violation: %" PetscInt_FMT ", resi: %g\n", i, (double)norm)); } PetscCall(PetscPrintf(PETSC_COMM_SELF, " max_resi: %g\n", (double)norm_max)); break; default: PetscCall(PetscPrintf(PETSC_COMM_SELF, "Error: cklvl=%" PetscInt_FMT " is not supported \n", cklvl)); } PetscCall(VecDestroy(&vt2)); PetscCall(VecDestroy(&vt1)); PetscFunctionReturn(PETSC_SUCCESS); } /*TEST build: requires: complex test: test: suffix: 2 args: -test_zheevx test: suffix: 3 args: -test_zhegv test: suffix: 4 args: -test_zhegvx TEST*/