heev.hpp

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// Copyright (c) 2024--present, The Simons Foundation
// This file is part of TRIQS/nda and is licensed under the Apache License, Version 2.0.
// SPDX-License-Identifier: Apache-2.0
// See LICENSE in the root of this distribution for details.

 
#pragma once
 
#include "./interface/cxx_interface.hpp"
#include "../basic_array.hpp"
#include "../basic_functions.hpp"
#include "../concepts.hpp"
#include "../declarations.hpp"
#include "../macros.hpp"
#include "../mem/address_space.hpp"
#include "../traits.hpp"
 
#include <algorithm>
#include <cmath>
#include <complex>
#include <concepts>
 
namespace nda::lapack {

  template <MemoryMatrix A, MemoryVector W>
    requires(mem::have_host_compatible_addr_space<A> and std::same_as<std::complex<double>, get_value_t<A>> and std::same_as<double, get_value_t<W>>)
  int heev(A &&a, W &&w, char jobz = 'V') { // NOLINT (temporary views are allowed here)
    static_assert(has_F_layout<A>, "Error in nda::lapack::heev: A must have Fortran layout");
 
    // check the dimensions of the input/output arrays/views and resize if necessary
    auto const [m, n] = a.shape();
    EXPECTS(m == n);
    resize_or_check_if_view(w, {n});
 
    // arrays/views must be LAPACK compatible
    EXPECTS(a.indexmap().min_stride() == 1);
    EXPECTS(w.indexmap().min_stride() == 1);
 
    // check other input parameters for consistency
    EXPECTS(jobz == 'V' or jobz == 'N');
 
    // first call to get the optimal buffer size
    array<double, 1> rwork(std::max(1l, 3 * n - 2));
    std::complex<double> tmp_lwork{};
    int info = 0;
    lapack::f77::heev(jobz, 'U', n, a.data(), get_ld(a), w.data(), &tmp_lwork, -1, rwork.data(), info);
    int lwork = static_cast<int>(std::ceil(std::real(tmp_lwork)));
 
    // allocate work buffer and perform actual library call
    array<std::complex<double>, 1> work(lwork);
    lapack::f77::heev(jobz, 'U', n, a.data(), get_ld(a), w.data(), work.data(), lwork, rwork.data(), info);
 
    return info;
  }
 
} // namespace nda::lapack