setup_nonlocal.h

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#ifndef INFONONLOCAL_H
#define INFONONLOCAL_H
 
#include "atom_spec.h"
#include "../source_basis/module_ao/ORB_nonlocal.h"
#include "../source_basis/module_ao/ORB_read.h"
class InfoNonlocal
{
        public:
        InfoNonlocal();
        ~InfoNonlocal();
        Numerical_Nonlocal* Beta = nullptr;
        int * nproj = nullptr; //mohan add 2010-12-19
        int nprojmax; // mohan add 2010-03-07
        double rcutmax_Beta;    //caoyu add 2021-05-24
        const double& get_rcutmax_Beta(void) const { return rcutmax_Beta; }
        void Set_NonLocal(
            const int &it, 
            Atom* atom, 
            int &n_projectors,
            const int& kmesh,
            const double& dk,
            const double& dr_uniform,
            std::ofstream &log);
        void Read_NonLocal(
            const int &it, 
            Atom* atom, 
            int &n_projectors, 
            const int &my_rank,
            const int& kmesh,
            const double& dk,
            const double& dr_uniform,
            const std::string& nonlocalFile);
        //workflow to setup nonlocal part for LCAO
        void setupNonlocal(
            const int& ntype,
            Atom* atoms,
            std::ofstream &log,
            LCAO_Orbitals &orb
        );
};
 
#endif