beta_projectors_gradient.hpp

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// Copyright (c) 2013-2017 Anton Kozhevnikov, Ilia Sivkov, Thomas Schulthess
// All rights reserved.
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/** \file beta_projectors_gradient.hpp
 *
 *  \brief Contains declaration and implementation of sirius::Beta_projectors_gradient class.
 */
 
#ifndef __BETA_PROJECTORS_GRADIENT_HPP__
#define __BETA_PROJECTORS_GRADIENT_HPP__
 
#include "beta_projectors_base.hpp"
#include "beta_projectors.hpp"
 
namespace sirius {
 
/// Compute gradient of beta-projectors over atomic positions \f$ d \langle {\bf G+k} | \beta \rangle / d \tau_{\alpha} \f$.
template <typename T>
class Beta_projectors_gradient: public Beta_projectors_base<T>
{
  private:
    void generate_pw_coefs_t(Beta_projectors<T>& beta__)
    {
        if (!this->num_beta_t()) {
            return;
        }
 
        for (int x = 0; x < 3; x++) {
            #pragma omp parallel for
            for (int i = 0; i < this->num_beta_t(); i++) {
                for (int igkloc = 0; igkloc < this->num_gkvec_loc(); igkloc++) {
                    auto vgc = this->gkvec_.template gkvec_cart<index_domain_t::local>(igkloc);
                    this->pw_coeffs_t_(igkloc, i, x) = std::complex<T>(0, -vgc[x]) * beta__.pw_coeffs_t(igkloc, i, 0);
                }
            }
        }
    }
 
  public:
    Beta_projectors_gradient(Simulation_context& ctx__, fft::Gvec const& gkvec__, Beta_projectors<T>& beta__)
        : Beta_projectors_base<T>(ctx__, gkvec__, 3)
    {
        generate_pw_coefs_t(beta__);
    }
};
 
} // namespace sirius
 
#endif // __BETA_PROJECTORS_GRADIENT_HPP__