abacus-mc/source/source_esolver/esolver_dfpt_pw.cpp at 04912f8f42b6bf44070504471e114b8d605cb206 · mohanchen/abacus-mc · GitHub

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// ============================================================
// This code is added by Mohan Chen on 2026-05-18.
// This code is currently in the design phase and has not been
// put into production yet. It may change in the future.
// Please use this code with caution. Only developers who know
// what they are doing should use this code.
// ============================================================

#include "esolver_dfpt_pw.h"

#include "source_base/tool_quit.h"

namespace ModuleESolver
{

ESolver_DFPT_PW::ESolver_DFPT_PW()
{
    this->classname = "ESolver_DFPT_PW";
    this->basisname = "PW";
    gs_done_ = false;
    dfpt_ = nullptr;
}

ESolver_DFPT_PW::~ESolver_DFPT_PW()
{
    if (dfpt_ != nullptr)
    {
        delete dfpt_;
        dfpt_ = nullptr;
    }
}

void ESolver_DFPT_PW::before_all_runners(BaseCell& basecell, const Input_para& inp)
{
    basecell.require_kind(BaseCell::Kind::unit_cell, __FUNCTION__);
    UnitCell& ucell = static_cast<UnitCell&>(basecell);

    ModuleBase::TITLE("ESolver_DFPT_PW", "before_all_runners");

    ESolver_KS_PW<std::complex<double>, base_device::DEVICE_CPU>::before_all_runners(ucell, inp);

    init_dfpt(ucell);
}

void ESolver_DFPT_PW::runner(BaseCell& basecell, const int istep)
{
    basecell.require_kind(BaseCell::Kind::unit_cell, __FUNCTION__);
    UnitCell& ucell = static_cast<UnitCell&>(basecell);

    ModuleBase::TITLE("ESolver_DFPT_PW", "runner");

    if (!gs_done_)
    {
        run_gs(ucell);
        gs_done_ = true;
    }

    if (dfpt_ != nullptr)
    {
        dfpt_->run();
    }

    run_post_process(ucell);
}

void ESolver_DFPT_PW::after_all_runners(BaseCell& basecell)
{
    basecell.require_kind(BaseCell::Kind::unit_cell, __FUNCTION__);
    UnitCell& ucell = static_cast<UnitCell&>(basecell);

    ModuleBase::TITLE("ESolver_DFPT_PW", "after_all_runners");

    ESolver_KS_PW<std::complex<double>, base_device::DEVICE_CPU>::after_all_runners(ucell);
}

void ESolver_DFPT_PW::run_gs(UnitCell& ucell)
{
    ModuleBase::TITLE("ESolver_DFPT_PW", "run_gs");

    ESolver_KS_PW<std::complex<double>, base_device::DEVICE_CPU>::runner(ucell, 0);
}

void ESolver_DFPT_PW::init_dfpt(UnitCell& ucell)
{
    ModuleBase::TITLE("ESolver_DFPT_PW", "init_dfpt");

    dfpt_ = new ModuleDFPT::DFPT_PW();

    //    dfpt_->init(ucell, *this->stp.psi, this->pelec->nelec, this->inp_->ecutwfc);

    dfpt_->set_parameters("dfpt.in");

    dfpt_->set_qmesh(1, 1, 1);

    dfpt_->set_conv_thr(1e-8);
    dfpt_->set_max_iter(100);
}

void ESolver_DFPT_PW::run_post_process(UnitCell& ucell)
{
    ModuleBase::TITLE("ESolver_DFPT_PW", "run_post_process");
}

} // namespace ModuleESolver