generate_sbessel_mt.hpp

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// Copyright (c) 2013-2023 Anton Kozhevnikov, Thomas Schulthess
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/** \file generate_sbessel_mt.hpp
 *
 *  \brief Generate spherical Bessel functions at the muffin-tin boundary for the local set of G-vectors.
 */
 
#ifndef __GENERATE_SBESSEL_MT_HPP__
#define __GENERATE_SBESSEL_MT_HPP__
 
namespace sirius {
 
/// Compute values of spherical Bessel functions at MT boundary.
inline auto
generate_sbessel_mt(Simulation_context const& ctx__, int lmax__)
{
    PROFILE("sirius::generate_sbessel_mt");
 
    sddk::mdarray<double, 3> sbessel_mt(lmax__ + 1, ctx__.gvec().count(), ctx__.unit_cell().num_atom_types());
    for (int iat = 0; iat < ctx__.unit_cell().num_atom_types(); iat++) {
        #pragma omp parallel for schedule(static)
        for (int igloc = 0; igloc < ctx__.gvec().count(); igloc++) {
            auto gv = ctx__.gvec().gvec_cart<index_domain_t::local>(igloc);
            gsl_sf_bessel_jl_array(lmax__, gv.length() * ctx__.unit_cell().atom_type(iat).mt_radius(),
                                   &sbessel_mt(0, igloc, iat));
        }
    }
    return sbessel_mt;
}
 
}
 
#endif