LRI_CV.h

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//=======================
// AUTHOR : Peize Lin
// DATE :   2022-08-17
//=======================
 
#ifndef LRI_CV_H
#define LRI_CV_H
 
#include "Matrix_Orbs11.h"
#include "Matrix_Orbs21.h"
#include "source_basis/module_ao/ORB_atomic_lm.h"
#include "source_base/abfs-vector3_order.h"
#include "source_base/element_basis_index.h"
 
#include <RI/global/Tensor.h>
#include <RI/global/Global_Func-2.h>
 
#include <vector>
#include <map>
#include <functional>
#include <pthread.h>
 
template<typename Tdata>
class LRI_CV
{
private:
    using TA = int;
    using TC = std::array<int,3>;
    using TAC = std::pair<TA,TC>;
    using Tdata_real = RI::Global_Func::To_Real_t<Tdata>;
 
public:
    LRI_CV();
    ~LRI_CV();
 
    void set_orbitals(
        const UnitCell &ucell,
        const LCAO_Orbitals& orb,
        const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &lcaos_in,
        const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &abfs_in,
        const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &abfs_ccp_in,
        const double &kmesh_times,
        ORB_gaunt_table& MGT,
        const bool& init_MGT,
        const bool& init_C);
    inline std::map<TA,std::map<TAC,RI::Tensor<Tdata>>>
    cal_Vs(
        const UnitCell &ucell,
        const std::vector<TA> &list_A0,
        const std::vector<TAC> &list_A1,
        const std::map<std::string,bool> &flags);                       // "writable_Vws"
    inline std::map<TA, std::map<TAC, std::array<RI::Tensor<Tdata>, 3>>>
    cal_dVs(
        const UnitCell &ucell,
        const std::vector<TA> &list_A0,
        const std::vector<TAC> &list_A1,
        const std::map<std::string,bool> &flags);                       // "writable_dVws"
    std::pair<std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>,
              std::map<TA, std::map<TAC, std::array<RI::Tensor<Tdata>, 3>>>>
    cal_Cs_dCs(
        const UnitCell &ucell,
        const std::vector<TA> &list_A0,
        const std::vector<TAC> &list_A1,
        const std::map<std::string,bool> &flags);                       // "cal_dC", "writable_Cws", "writable_dCws", "writable_Vws", "writable_dVws"
    
    size_t get_index_abfs_size(const size_t &iat){return this->index_abfs[iat].count_size; }
 
private:
    std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> lcaos;
    std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> abfs;
    std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> abfs_ccp;
    ModuleBase::Element_Basis_Index::IndexLNM index_lcaos;
    ModuleBase::Element_Basis_Index::IndexLNM index_abfs;
    std::vector<double> lcaos_rcut;
    std::vector<double> abfs_ccp_rcut;
 
public:
    std::map<int,std::map<int,std::map<Abfs::Vector3_Order<double>,RI::Tensor<Tdata>>>> Vws;
    std::map<int,std::map<int,std::map<Abfs::Vector3_Order<double>,RI::Tensor<Tdata>>>> Cws;
    std::map<int,std::map<int,std::map<Abfs::Vector3_Order<double>,std::array<RI::Tensor<Tdata>,3>>>> dVws;
    std::map<int,std::map<int,std::map<Abfs::Vector3_Order<double>,std::array<RI::Tensor<Tdata>,3>>>> dCws;
private:
    pthread_rwlock_t rwlock_Vw;
    pthread_rwlock_t rwlock_Cw;
    pthread_rwlock_t rwlock_dVw;
    pthread_rwlock_t rwlock_dCw;
 
    Matrix_Orbs11 m_abfs_abfs;
    Matrix_Orbs21 m_abfslcaos_lcaos;
 
    template<typename Tresult>
    using T_func_DPcal_data = std::function<Tresult(
        const int it0,
        const int it1,
        const Abfs::Vector3_Order<double> &R,
        const std::map<std::string,bool> &flags)>;
    using T_func_cal_Rcut = std::function<double(const int it0, const int it1)>;
    template<typename Tresult>
    std::map<TA,std::map<TAC,Tresult>>
    cal_datas(
        const UnitCell &ucell,
        const std::vector<TA>& list_A0,
        const std::vector<TAC>& list_A1,
        const std::map<std::string, bool>& flags,
        const T_func_cal_Rcut& func_cal_Rcut,
        const T_func_DPcal_data<Tresult>& func_DPcal_data);
 
    inline double cal_V_Rcut(const int it0, const int it1);
    inline double cal_C_Rcut(const int it0, const int it1);
 
    inline RI::Tensor<Tdata>
    DPcal_V(
        const int it0,
        const int it1,
        const Abfs::Vector3_Order<double> &R,
        const std::map<std::string,bool> &flags);                       // "writable_Vws"
    inline std::array<RI::Tensor<Tdata>,3>
    DPcal_dV(
        const int it0,
        const int it1,
        const Abfs::Vector3_Order<double> &R,
        const std::map<std::string,bool> &flags);                       // "writable_dVws"
    std::pair<RI::Tensor<Tdata>, std::array<RI::Tensor<Tdata>,3>>
    DPcal_C_dC(
        const int it0,
        const int it1,
        const Abfs::Vector3_Order<double> &R,
        const std::map<std::string,bool> &flags);                       // "cal_dC", "writable_Cws", "writable_dCws", "writable_Vws", "writable_dVws"
 
    template<typename To11, typename Tfunc>
    To11 DPcal_o11(
        const int it0,
        const int it1,
        const Abfs::Vector3_Order<double> &R,
        const bool &flag_writable_o11ws,
        pthread_rwlock_t &rwlock_o11,
        std::map<int,std::map<int,std::map<Abfs::Vector3_Order<double>,To11>>> &o11ws,
        const Tfunc &func_cal_o11);
};
 
#include "LRI_CV.hpp"
 
#endif