ORB_read.h

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#ifndef LCAO_ORBITALS_H
#define LCAO_ORBITALS_H
 
#include "ORB_atomic.h"
#include "ORB_atomic_lm.h"
 
 
class LCAO_Orbitals
{
    public:
 
    LCAO_Orbitals();
    ~LCAO_Orbitals();
 
    void init(
        std::ofstream& ofs_in,
        const int& ntype,
        const std::string& orbital_dir,
        const std::string* orbital_file,
        const std::string& descriptor_file,
        const int& lmax,
        const double& lcao_ecut_in,
        const double& lcao_dk_in,
        const double& lcao_dr_in,
        const double& lcao_rmax_in,
        const bool& deepks_setorb,
        const int& out_mat_r,
        const bool& out_element_info,
        const bool& force_flag,
        const int& my_rank
    );
 
    void Read_Orbitals(
        std::ofstream &ofs_in, // mohan add 2021-05-07
        const int &ntype_in,
        const int &lmax_in,
        const bool &deepks_setorb, //  mohan add 2021-04-25
        const int &out_mat_r, // mohan add 2021-04-26
        const bool &out_element_info,
        const bool &force_flag, // mohan add 2021-05-07
        const int &my_rank); // mohan add 2021-04-26
 
    void Read_PAO(
        std::ofstream &ofs_in,
        const int& it,
        const bool &out_element_info,
        const bool &force_flag, // mohan add 2021-05-07
        const int& my_rank); // mohan add 2021-04-26
 
 
 
    void Read_Descriptor(
        std::ofstream &ofs_in,
        const bool &out_element_info,
        const bool &force_flag, // mohan add 2021-05-07
        const int &my_rank);    //caoyu add 2020-3-16
 
#ifdef __MPI
    void bcast_files(const int &ntype_in, const int &my_rank);
#endif
 
    const double& get_ecutwfc() const {return ecutwfc;}
    const int& get_kmesh() const{return kmesh;}
    const double& get_dk() const {return dk;}
    const double& get_dR() const {return dR;}
    const double& get_Rmax() const {return Rmax;}
    const int& get_lmax() const {return lmax;}
    const int& get_lmax_d() const { return lmax_d; }        
    const int& get_nchimax() const {return nchimax;}
    const int& get_nchimax_d() const { return nchimax_d; }  
    const int& get_ntype() const {return ntype;}
    const double& get_dr_uniform() const { return dr_uniform; }
 
    //caoyu add 2021-05-24
    const double& get_rcutmax_Phi() const { return rcutmax_Phi; }
 
    std::vector<double> cutoffs() const;
 
    Numerical_Orbital* Phi = nullptr;
    
    
    //caoyu add 2021-3-10
    Numerical_Orbital* Alpha = nullptr;
 
    // initialized in input.cpp
    double ecutwfc;
    double dk;
    double dR;
    double Rmax;
    
    double dr_uniform;
 
    // initalized in UnitCell
    // assume ntype < 20.
    bool read_in_flag;
    std::vector<std::string> orbital_file;
    std::vector<std::string> nonlocal_file;
    std::string descriptor_file;    //caoyu add 2020-3-16
 
private:
 
    int ntype; // number of elements
    int kmesh; // number of points on kmesh
 
    int lmax;
    int nchimax;
 
    int lmax_d; //max l of descriptor orbitals
    int nchimax_d;  //max number of descriptor orbitals per l
 
    double rcutmax_Phi; //caoyu add 2021-05-24
 
    void read_orb_file(
        std::ofstream &ofs_in,
        std::ifstream &ifs,
        const int &it,
        int &lmax,
        int &nchimax,
        Numerical_Orbital* ao,
        const bool &out_element_info,
        const bool &force_flag, // mohan add 2021-05-07
        const int &my_rank);    //caoyu add 2021-04-26
 
    friend class TwoCenterBundle; // for the sake of TwoCenterBundle::to_LCAO_Orbitals
};
 
#endif