apply_hamiltonian.hpp

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// Copyright (c) 2023 Simon Pintarelli, Anton Kozhevnikov, Thomas Schulthess
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/** \file apply_hamiltonian.hpp
 *
 *  \brief Helper function for nlcglib.
 */
 
#ifndef __APPLY_HAMILTONIAN_HPP__
#define __APPLY_HAMILTONIAN_HPP__
 
#include "potential/potential.hpp"
#include "hamiltonian/hamiltonian.hpp"
#include "density/density.hpp"
#include "core/wf/wave_functions.hpp"
#include <memory>
#include <complex>
 
namespace sirius {
 
inline void
apply_hamiltonian(Hamiltonian0<double>& H0, K_point<double>& kp, wf::Wave_functions<double>& wf_out,
                  wf::Wave_functions<double>& wf, std::shared_ptr<wf::Wave_functions<double>> swf)
{
    /////////////////////////////////////////////////////////////
    // // TODO: Hubbard needs manual call to copy to device // //
    /////////////////////////////////////////////////////////////
 
    int num_wf = wf.num_wf();
    int num_sc = wf.num_sc();
    if (num_wf != wf_out.num_wf() || wf_out.num_sc() != num_sc) {
        RTE_THROW("num_sc or num_wf do not match");
    }
    auto H    = H0(kp);
    auto& ctx = H0.ctx();
 
    /* apply H to all wave functions */
    int N = 0;
    int n = num_wf;
    for (int ispn_step = 0; ispn_step < ctx.num_spinors(); ispn_step++) {
        // sping_range: 2 for non-collinear magnetism, otherwise ispn_step
        auto spin_range = wf::spin_range((ctx.num_mag_dims() == 3) ? 2 : ispn_step);
        H.apply_h_s<std::complex<double>>(spin_range, wf::band_range(N, n), wf, &wf_out, swf.get());
    }
}
 
} // namespace sirius
 
#endif /* __APPLY_HAMILTONIAN_HPP__ */