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fix linalg tests #524

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Merged
evaleev merged 2 commits into from
Apr 16, 2025
Merged

fix linalg tests #524

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a83b78a
linalg test: test TA::heig by reconstruction, and eigenvalues against…
evaleev Apr 15, 2025
f881f72
lingalg tests: test TA::*, not TA::non_dist::*
evaleev Apr 15, 2025
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49 changes: 28 additions & 21 deletions tests/linalg.cpp
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Original file line number Diff line number Diff line change
@@ -1,7 +1,6 @@
#include <tiledarray.h>
#include <random>
#include "TiledArray/config.h"
//#include "range_fixture.h"
#include "unit_test_config.h"

#include "TiledArray/math/linalg/non-distributed/cholesky.h"
Expand Down Expand Up @@ -469,26 +468,34 @@ BOOST_AUTO_TEST_CASE(heig_same_tiling) {
return this->make_ta_reference(t, range);
});

auto [evals, evecs] = non_dist::heig(ref_ta);
auto [evals, evecs] = heig(ref_ta);
auto [evals_non_dist, evecs_non_dist] = non_dist::heig(ref_ta);
// auto evals = heig( ref_ta );

BOOST_CHECK(evecs.trange() == ref_ta.trange());

// check eigenvectors against non_dist only, for now ...
decltype(evecs) evecs_error;
evecs_error("i,j") = evecs_non_dist("i,j") - evecs("i,j");
// TODO need to fix phases of the eigenvectors to be able to compare ...
// BOOST_CHECK_SMALL(evecs_error("i,j").norm().get(),
// N * N * std::numeric_limits<double>::epsilon());

// Check eigenvalue correctness
double tol = N * N * std::numeric_limits<double>::epsilon();
for (int64_t i = 0; i < N; ++i) {
BOOST_CHECK_SMALL(std::abs(evals[i] - exact_evals[i]), tol);
BOOST_CHECK_SMALL(std::abs(evals_non_dist[i] - exact_evals[i]), tol);
}

// check eigenvectors by reconstruction
auto reconstruction_check = [&](const auto& s, const auto& U,
const auto str) {
using Array = TA::TArray<double>;
auto S =
TA::diagonal_array<Array>(U.world(), U.trange(), s.begin(), s.end());
Array err;
err("i,j") = U("i,k") * S("k,l") * U("j,l").conj() - ref_ta("i,j");
auto err_l2 = TA::norm2(err);
const double epsilon = N * N * std::numeric_limits<double>::epsilon();
BOOST_CHECK(err_l2 < epsilon);
// std::cout << str << " ||U s U† - A||_2 = " << err_l2 << std::endl;
};
reconstruction_check(evals, evecs, "heig");
reconstruction_check(evals_non_dist, evecs_non_dist, "non_dist::heig");

GlobalFixture::world->gop.fence();
}

Expand Down Expand Up @@ -576,7 +583,7 @@ BOOST_AUTO_TEST_CASE(cholesky) {
return this->make_ta_reference(t, range);
});

auto L = non_dist::cholesky(A);
auto L = TiledArray::cholesky(A);

BOOST_CHECK(L.trange() == A.trange());

Expand Down Expand Up @@ -729,7 +736,7 @@ BOOST_AUTO_TEST_CASE(cholesky_lsolve) {
});

// Should produce X = L**H
auto [L, X] = non_dist::cholesky_lsolve(TA::NoTranspose, A, A);
auto [L, X] = TiledArray::cholesky_lsolve(TA::NoTranspose, A, A);
BOOST_CHECK(X.trange() == A.trange());
BOOST_CHECK(L.trange() == A.trange());

Expand Down Expand Up @@ -797,7 +804,7 @@ BOOST_AUTO_TEST_CASE(lu_solve) {
return this->make_ta_reference(t, range);
});

auto iden = non_dist::lu_solve(ref_ta, ref_ta);
auto iden = TiledArray::lu_solve(ref_ta, ref_ta);

BOOST_CHECK(iden.trange() == ref_ta.trange());

Expand Down Expand Up @@ -834,7 +841,7 @@ BOOST_AUTO_TEST_CASE(lu_inv) {

TA::TArray<double> iden(*GlobalFixture::world, trange);

auto Ainv = non_dist::lu_inv(ref_ta);
auto Ainv = TiledArray::lu_inv(ref_ta);
iden("i,j") = Ainv("i,k") * ref_ta("k,j");

BOOST_CHECK(iden.trange() == ref_ta.trange());
Expand Down Expand Up @@ -871,7 +878,7 @@ BOOST_AUTO_TEST_CASE(svd_values_only) {
return this->make_ta_reference(t, range);
});

auto S = non_dist::svd<TA::SVD::ValuesOnly>(ref_ta, trange, trange);
auto S = svd<TA::SVD::ValuesOnly>(ref_ta, trange, trange);

std::vector exact_singular_values = exact_evals;
std::sort(exact_singular_values.begin(), exact_singular_values.end(),
Expand All @@ -895,7 +902,7 @@ BOOST_AUTO_TEST_CASE(svd_leftvectors) {
return this->make_ta_reference(t, range);
});

auto [S, U] = non_dist::svd<TA::SVD::LeftVectors>(ref_ta, trange, trange);
auto [S, U] = svd<TA::SVD::LeftVectors>(ref_ta, trange, trange);

std::vector exact_singular_values = exact_evals;
std::sort(exact_singular_values.begin(), exact_singular_values.end(),
Expand All @@ -919,7 +926,7 @@ BOOST_AUTO_TEST_CASE(svd_rightvectors) {
return this->make_ta_reference(t, range);
});

auto [S, VT] = non_dist::svd<TA::SVD::RightVectors>(ref_ta, trange, trange);
auto [S, VT] = svd<TA::SVD::RightVectors>(ref_ta, trange, trange);

std::vector exact_singular_values = exact_evals;
std::sort(exact_singular_values.begin(), exact_singular_values.end(),
Expand All @@ -943,7 +950,7 @@ BOOST_AUTO_TEST_CASE(svd_allvectors) {
return this->make_ta_reference(t, range);
});

auto [S, U, VT] = non_dist::svd<TA::SVD::AllVectors>(ref_ta, trange, trange);
auto [S, U, VT] = svd<TA::SVD::AllVectors>(ref_ta, trange, trange);

std::vector exact_singular_values = exact_evals;
std::sort(exact_singular_values.begin(), exact_singular_values.end(),
Expand Down Expand Up @@ -985,7 +992,7 @@ void householder_qr_test(const ArrayT& A, double tol) {
: non_dist::householder_qr<false>(A);
#else
static_assert(not use_scalapack);
auto [Q, R] = non_dist::householder_qr<false>(A);
auto [Q, R] = householder_qr<false>(A);
#endif

// Check reconstruction error
Expand Down Expand Up @@ -1046,7 +1053,7 @@ template <typename ArrayT>
void cholesky_qr_q_only_test(const ArrayT& A, double tol) {
using value_type = typename ArrayT::element_type;

auto Q = TiledArray::math::linalg::cholesky_qr<true>(A);
auto Q = TiledArray::cholesky_qr<true>(A);

// Make sure the Q is orthogonal at least
TA::TArray<double> Iden;
Expand All @@ -1059,7 +1066,7 @@ void cholesky_qr_q_only_test(const ArrayT& A, double tol) {

template <typename ArrayT>
void cholesky_qr_test(const ArrayT& A, double tol) {
auto [Q, R] = TiledArray::math::linalg::cholesky_qr<false>(A);
auto [Q, R] = TiledArray::cholesky_qr<false>(A);

// Check reconstruction error
TA::TArray<double> QR_ERROR;
Expand Down
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