ultrasoft_precond.hpp

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// Copyright (c) 2023 Simon Pintarelli, Anton Kozhevnikov, Thomas Schulthess
// All rights reserved.
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#ifndef __ULTRASOFT_PRECOND_HPP__
#define __ULTRASOFT_PRECOND_HPP__
 
#include "adaptor.hpp"
#include "k_point/k_point_set.hpp"
#include "context/simulation_context.hpp"
#include <nlcglib/interface.hpp>
#include "hamiltonian/non_local_operator.hpp"
#include "preconditioner/ultrasoft_precond_k.hpp"
#include "adaptor.hpp"
#include <stdexcept>
#include "SDDK/memory.hpp"
#include <memory>
#include <complex>
 
#ifdef SIRIUS_NLCGLIB
 
namespace sirius {
 
class UltrasoftPrecond : public nlcglib::UltrasoftPrecondBase
{
  private:
    using key_t     = std::pair<int, int>;
    using numeric_t = std::complex<double>;
    using op_t      = Ultrasoft_preconditioner<numeric_t>;
 
  public:
    using buffer_t = nlcglib::MatrixBaseZ::buffer_t;
 
  public:
    UltrasoftPrecond(const K_point_set& kset, Simulation_context& ctx, const Q_operator<double>& q_op);
 
    virtual void apply(const key_t& key, buffer_t& out, buffer_t& in) const override;
    virtual std::vector<std::pair<int, int>> get_keys() const override;
 
  private:
    std::map<key_t, std::shared_ptr<op_t>> data_;
};
 
inline UltrasoftPrecond::UltrasoftPrecond(K_point_set const& kset, Simulation_context& ctx,
                                          Q_operator<double> const& q_op)
{
    for (auto it : kset.spl_num_kpoints()) {
        auto& kp = *kset.get<double>(it.i);
        for (int ispn = 0; ispn < ctx.num_spins(); ++ispn) {
            key_t key{it.i.get(), ispn};
            data_[key] = std::make_shared<op_t>(ctx, q_op, ispn, kp.beta_projectors(), kp.gkvec());
        }
    }
}
 
inline void
UltrasoftPrecond::apply(const key_t& key, buffer_t& out, buffer_t& in) const
{
    auto& op          = data_.at(key);
    auto array_out    = make_matrix_view(out);
    auto array_in     = make_matrix_view(in);
    sddk::memory_t pm = out.memtype == nlcglib::memory_type::host ? sddk::memory_t::host : sddk::memory_t::device;
    op->apply(array_out, array_in, pm);
}
 
inline std::vector<std::pair<int, int>>
UltrasoftPrecond::get_keys() const
{
    std::vector<key_t> keys;
    for (auto& elem : data_) {
        keys.push_back(elem.first);
    }
    return keys;
}
 
} // namespace sirius
 
#endif /* SIRIUS_NLCGLIB */
#endif /* __ULTRASOFT_PRECOND_HPP__ */