rdmft_tools.h

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//==========================================================
// Author: Jingang Han
// DATE : 2024-03-11
//==========================================================
#ifndef RDMFT_TOOLS_H
#define RDMFT_TOOLS_H
 
#include "source_cell/klist.h"
#include "source_psi/psi.h"
#include "source_base/matrix.h"
#include "source_cell/module_neighbor/sltk_grid_driver.h"
#include "source_cell/unitcell.h"
#include "source_estate/module_pot/potential_new.h"
#include "source_base/module_external/blas_connector.h"
#include "source_base/module_external/scalapack_connector.h"
#include "source_base/parallel_2d.h"
#include "source_basis/module_ao/parallel_orbitals.h"
#include "source_estate/module_dm/cal_dm_psi.h"
#include "source_estate/module_dm/density_matrix.h"
 
#include "source_lcao/module_hcontainer/hcontainer.h"
#include "source_lcao/hs_matrix_k.hpp"
#include "source_lcao/module_operator_lcao/operator_lcao.h"
 
 
#ifdef __EXX
#include "source_lcao/module_ri/Exx_LRI.h"
// there are some operator reload to print data in different formats
#endif
 
#include <iostream>
#include <type_traits>
#include <complex>
#include <vector>
#include <iomanip>
 
 
 
namespace rdmft
{
 
// for the dft-xc-functional part of xc-functional, just use the default is right! Or don't use the function
double occNum_func(double eta, int symbol = 0, const std::string XC_func_rdmft = "hf", const double alpha_power = 1.0);
 
 
template <typename TK>
void conj_psi(psi::Psi<TK>& wfc)
{
    TK* pwfc = &wfc(0, 0, 0);
    for(int i=0; i<wfc.size(); ++i) { pwfc[i] = std::conj( pwfc[i] );
}
}
 
 
template <>
void conj_psi<double>(psi::Psi<double>& wfc);
 
 
// wfc and H_wfc need to be k_firest and provide wfc(ik, 0, 0) and H_wfc(ik, 0, 0)
template <typename TK>
void HkPsi(const Parallel_Orbitals* ParaV, const TK& HK, const TK& wfc, TK& H_wfc)
{
 
    const int one_int = 1;
    //const double one_double = 1.0, zero_double = 0.0;
    const std::complex<double> one_complex = {1.0, 0.0};
    const std::complex<double> zero_complex = {0.0, 0.0};
    const char N_char = 'N';
    const char C_char = 'C';    // Using 'C' is consistent with the formula
 
#ifdef __MPI
    const int nbasis = ParaV->desc[2];
    const int nbands = ParaV->desc_wfc[3];
 
    //because wfc(bands, basis'), H(basis, basis'), we do wfc*H^T(in the perspective of cpp, not in fortran). And get H_wfc(bands, basis) is correct.
    ScalapackConnector::gemm( C_char, N_char, nbasis, nbands, nbasis, one_complex, &HK, one_int, one_int, ParaV->desc,
        &wfc, one_int, one_int, ParaV->desc_wfc, zero_complex, &H_wfc, one_int, one_int, ParaV->desc_wfc );
#endif
}
 
 
template <>
void HkPsi<double>(const Parallel_Orbitals* ParaV, const double& HK, const double& wfc, double& H_wfc);
 
 
template <typename TK>
void cal_bra_op_ket(const Parallel_Orbitals* ParaV, const Parallel_2D& para_Eij_in, const TK& wfc, const TK& H_wfc, std::vector<TK>& Dmn)
{
    const int one_int = 1;
    const std::complex<double> one_complex = {1.0, 0.0};
    const std::complex<double> zero_complex = {0.0, 0.0};
    const char N_char = 'N';
    const char C_char = 'C';
 
    const int nrow_bands = para_Eij_in.get_row_size();
    const int ncol_bands = para_Eij_in.get_col_size();
 
#ifdef __MPI
    const int nbasis = ParaV->desc[2];
    const int nbands = ParaV->desc_wfc[3];
 
    ScalapackConnector::gemm( C_char, N_char, nbands, nbands, nbasis, one_complex, &wfc, one_int, one_int, ParaV->desc_wfc,
            &H_wfc, one_int, one_int, ParaV->desc_wfc, zero_complex, &Dmn[0], one_int, one_int, para_Eij_in.desc );
#endif
}
 
 
template <>
void cal_bra_op_ket<double>(const Parallel_Orbitals* ParaV, const Parallel_2D& para_Eij_in,
                                const double& wfc, const double& H_wfc, std::vector<double>& Dmn);
 
 
template <typename TK>
void _diagonal_in_serial(const Parallel_2D& para_Eij_in, const std::vector<TK>& Dmn, double* wfcHwfc)
{
    const int nrow_bands = para_Eij_in.get_row_size();
    const int ncol_bands = para_Eij_in.get_col_size();
 
    for(int i=0; i<nrow_bands; ++i)
    {
        int i_global = para_Eij_in.local2global_row(i);
        for(int j=0; j<ncol_bands; ++j)
        {
            int j_global = para_Eij_in.local2global_col(j);
            if(i_global==j_global)
            {   
                // because the Dmn obtained from pzgemm_() is stored column-major
                wfcHwfc[j_global] = std::real( Dmn[i+j*nrow_bands] );
            }
        }
    }
}
 
 
template <typename TK>
void occNum_MulPsi(const Parallel_Orbitals* ParaV, const ModuleBase::matrix& occ_number, psi::Psi<TK>& wfc, int symbol = 0,
                const std::string XC_func_rdmft = "hf", const double alpha = 1.0)
{
    const int nk_local = wfc.get_nk();
    const int nbands_local = wfc.get_nbands();
    const int nbasis_local = wfc.get_nbasis();
 
    // const int nbasis = ParaV->desc[2];      // need to be deleted
    // const int nbands = ParaV->desc_wfc[3];
 
    for (int ik = 0; ik < nk_local; ++ik)
    {
        for (int ib_local = 0; ib_local < nbands_local; ++ib_local)  // ib_local < nbands_local , some problem, ParaV->ncol_bands
        {
            const double occNum_local = occNum_func( occ_number(ik, ParaV->local2global_col(ib_local)), symbol, XC_func_rdmft, alpha);
            TK* wfc_pointer = &(wfc(ik, ib_local, 0));
            BlasConnector::scal(nbasis_local, occNum_local, wfc_pointer, 1);
        }
    }
}
 
 
template <typename TK>
void add_psi(const Parallel_Orbitals* ParaV, 
                const K_Vectors* kv, 
                const ModuleBase::matrix& occ_number, 
                psi::Psi<TK>& psi_TV, 
                psi::Psi<TK>& psi_hartree,
                psi::Psi<TK>& psi_dft_XC, 
                psi::Psi<TK>& psi_exx_XC, 
                psi::Psi<TK>& occNum_Hpsi, 
                const std::string XC_func_rdmft = "hf", 
                const double alpha = 1.0)
{
    const int nk = psi_TV.get_nk();
    const int nbn_local = psi_TV.get_nbands();
    const int nbs_local = psi_TV.get_nbasis();
    occNum_MulPsi(ParaV, occ_number, psi_TV);
    occNum_MulPsi(ParaV, occ_number, psi_hartree);
    occNum_MulPsi(ParaV, occ_number, psi_dft_XC);
    occNum_MulPsi(ParaV, occ_number, psi_exx_XC, 2, XC_func_rdmft, alpha);
 
    // const int nbasis = ParaV->desc[2];
    // const int nbands = ParaV->desc_wfc[3];
 
    for(int ik=0; ik<nk; ++ik)
    {
        for(int inbn=0; inbn<nbn_local; ++inbn)
        {
            TK* p_occNum_Hpsi = &( occNum_Hpsi(ik, inbn, 0) );
            for(int inbs=0; inbs<nbs_local; ++inbs)
            {
                p_occNum_Hpsi[inbs] = psi_TV(ik, inbn, inbs) + psi_hartree(ik, inbn, inbs) + psi_dft_XC(ik, inbn, inbs) + psi_exx_XC(ik, inbn, inbs);
            }
 
            // test, consider the wk into psi or dE/d(wfc)
            BlasConnector::scal(nbs_local, kv->wk[ik], p_occNum_Hpsi, 1);
        }
    }
 
}
 
void occNum_Mul_wfcHwfc(const ModuleBase::matrix& occ_number, 
                            const ModuleBase::matrix& wfcHwfc, 
                            ModuleBase::matrix& occNum_wfcHwfc,
                            int symbol = 0, 
                            const std::string XC_func_rdmft = "hf", 
                            const double alpha = 1.0);
 
 
void add_occNum(const K_Vectors& kv, 
                    const ModuleBase::matrix& occ_number, 
                    const ModuleBase::matrix& wfcHwfc_TV_in, 
                    const ModuleBase::matrix& wfcHwfc_hartree_in,
                    const ModuleBase::matrix& wfcHwfc_dft_XC_in, 
                    const ModuleBase::matrix& wfcHwfc_exx_XC_in, 
                    ModuleBase::matrix& occNum_wfcHwfc, 
                    const std::string XC_func_rdmft = "hf", 
                    const double alpha = 1.0);
 
 
void add_wfcHwfc(const ModuleBase::matrix& wg, 
                    const ModuleBase::matrix& wk_fun_occNum, 
                    const ModuleBase::matrix& wfcHwfc_TV_in, 
                    const ModuleBase::matrix& wfcHwfc_hartree_in,
                    const ModuleBase::matrix& wfcHwfc_XC_in, 
                    ModuleBase::matrix& occNum_wfcHwfc, 
                    const std::string XC_func_rdmft, 
                    const double alpha);
 
 
double getEnergy(const ModuleBase::matrix& occNum_wfcHwfc);
 
 
 
 
 
 
template <typename TK, typename TR>
class Veff_rdmft : public hamilt::OperatorLCAO<TK, TR>
{
  public:
    Veff_rdmft(hamilt::HS_Matrix_K<TK>* hsk_in,
               const std::vector<ModuleBase::Vector3<double>>& kvec_d_in,
               elecstate::Potential* pot_in,
               hamilt::HContainer<TR>* hR_in,
               const UnitCell* ucell_in,
               const std::vector<double>& orb_cutoff,
               const Grid_Driver* GridD_in,
               const int& nspin,
               const Charge* charge_in,
               const ModulePW::PW_Basis* rho_basis_in,
               const ModuleBase::matrix* vloc_in,
               const ModuleBase::ComplexMatrix* sf_in,
               const std::string potential_in,
               double* etxc_in = nullptr,
               double* vtxc_in = nullptr)
        : orb_cutoff_(orb_cutoff), pot(pot_in), ucell(ucell_in),
          gd(GridD_in), hamilt::OperatorLCAO<TK, TR>(hsk_in, kvec_d_in, hR_in), charge_(charge_in),
          rho_basis_(rho_basis_in), vloc_(vloc_in), sf_(sf_in), potential_(potential_in), etxc(etxc_in), vtxc(vtxc_in)
    {
        this->cal_type = hamilt::calculation_type::lcao_gint;
 
        this->initialize_HR(ucell_in, GridD_in);
    }
    
    ~Veff_rdmft<TK, TR>(){};
 
    virtual void contributeHR() override;
 
    const UnitCell* ucell = nullptr;
 
    const Grid_Driver* gd = nullptr;
 
  private:
 
    std::vector<double> orb_cutoff_;
 
    // Charge calculating method in LCAO base and contained grid base calculation: DM_R, DM, pvpR_reduced
 
    elecstate::Potential* pot = nullptr;
 
    int nspin = 1;
    int current_spin = 0;
 
    void initialize_HR(const UnitCell* ucell_in, const Grid_Driver* GridD_in);
 
    // added by jghan
 
    const Charge* charge_ = nullptr;
 
    std::string potential_;
 
    const ModulePW::PW_Basis* rho_basis_ = nullptr;
 
    const ModuleBase::matrix* vloc_;
 
    const ModuleBase::ComplexMatrix* sf_ = nullptr;
 
    double* etxc = nullptr;
 
    double* vtxc = nullptr;
 
};
 
}
 
#endif