to_wannier90_lcao_in_pw.h

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#ifndef TO_WANNIER90_LCAO_IN_PW_H
#define TO_WANNIER90_LCAO_IN_PW_H
 
#include "source_base/abfs-vector3_order.h"
#include "source_base/complexmatrix.h"
#include "source_base/global_function.h"
#include "source_base/global_variable.h"
#include "source_base/matrix.h"
#include "source_base/matrix3.h"
#include "source_base/parallel_reduce.h"
#include "source_base/timer.h"
#include "source_base/vector3.h"
#include "source_base/ylm.h"
#include "source_basis/module_ao/ORB_atomic_lm.h"
#include "source_basis/module_ao/ORB_gaunt_table.h"
#include "source_basis/module_ao/ORB_read.h"
#include "source_cell/klist.h"
#include "source_cell/module_neighbor/sltk_grid_driver.h"
#include "source_pw/module_pwdft/global.h"
#include "source_psi/psi.h"
#include "single_R_io.h"
#include "to_wannier90.h"
#include "to_wannier90_pw.h"
 
#include <algorithm>
#include <cmath>
#include <cstdlib>
#include <iostream>
#include <vector>
 
#ifdef __LCAO
#include "source_basis/module_ao/parallel_orbitals.h"
#include "source_psi/psi_initializer.h"
 
class toWannier90_LCAO_IN_PW : public toWannier90_PW
{
  public:
    toWannier90_LCAO_IN_PW(const bool& out_wannier_mmn,
                           const bool& out_wannier_amn,
                           const bool& out_wannier_unk,
                           const bool& out_wannier_eig,
                           const bool& out_wannier_wvfn_formatted,
                           const std::string& nnkpfile,
                           const std::string& wannier_spin);
    ~toWannier90_LCAO_IN_PW();
 
    void calculate(UnitCell& ucell,
                   const ModuleBase::matrix& ekb,
                   const ModulePW::PW_Basis_K* wfcpw,
                   const ModulePW::PW_Basis_Big* bigpw,
                   const Structure_Factor& sf,
                   const K_Vectors& kv,
                   const psi::Psi<std::complex<double>>* psi,
                   const Parallel_Orbitals* pv);
 
    void calculate(UnitCell& ucell,
                   const ModuleBase::matrix& ekb,
                   const ModulePW::PW_Basis_K* wfcpw,
                   const ModulePW::PW_Basis_Big* bigpw,
                   const Structure_Factor& sf,
                   const K_Vectors& kv,
                   const psi::Psi<double>* psi,
                   const Parallel_Orbitals* pv)
    {
        throw std::logic_error("The wave function of toWannier90_LCAO_IN_PW is generally a std::complex<double> type.");
    }
 
  protected:
    const Parallel_Orbitals* ParaV;
    psi_initializer<std::complex<double>>* psi_initer_ = nullptr;
 
    psi::Psi<std::complex<double>, base_device::DEVICE_CPU>* psi = nullptr;
 
    psi::Psi<std::complex<double>>* get_unk_from_lcao(const UnitCell& ucell,
                                                      const psi::Psi<std::complex<double>>& psi_in,
                                                      const ModulePW::PW_Basis_K* wfcpw,
                                                      const Structure_Factor& sf,
                                                      const K_Vectors& kv);
    void nao_G_expansion(const int& ik, const ModulePW::PW_Basis_K* wfc_basis, ModuleBase::ComplexMatrix& psi);
 
    void get_lcao_wfc_global_ik(const int ik,
                                const psi::Psi<std::complex<double>>& psi_in,
                                ModuleBase::ComplexMatrix& lcao_wfc_global);
};
#endif
 
#endif