dos_test.h

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#ifndef DOS_TEST_H
#define DOS_TEST_H
 
#include<iostream>
#include<fstream>
#include"source_base/constants.h"
 
class DosPrepare
{
public:
    DosPrepare(int is_in, 
            std::string fa_in, 
            double de_ev_in, 
            double emax_ev_in,
            double emin_ev_in, 
            double bcoeff_in,
            int nks_in, 
            int nkstot_in, 
            int nbands_in):
        is(is_in),fa(fa_in),
        de_ev(de_ev_in),emax_ev(emax_ev_in),
        emin_ev(emin_ev_in),bcoeff(bcoeff_in),
        nks(nks_in),nkstot(nkstot_in),nbands(nbands_in){}
 
    int is;
    std::string fa;
    double de_ev;
    double emax_ev;
    double emin_ev;
    double bcoeff;
    int nks;
    int nkstot;
    int nbands;
    std::vector<int> isk;
    std::vector<double> wk;
    ModuleBase::matrix ekb;
    ModuleBase::matrix wg;
 
    void set_isk()
    {
        this->isk.reserve(nks);
        for(int i=0;i<nks;i++)
        {
            isk[i] = 0; //spin-unpolarized case, only 1 spin
        }
    }
 
    void read_wk()
    {
        this->wk.reserve(nks);
        std::ifstream ifs;
        std::string tmpstring;
        int dummy;
        double kx,ky,kz;
        ifs.open("./support/kpoints");
        while(ifs.good())
        {
            getline(ifs,tmpstring);
            getline(ifs,tmpstring);
            for(int ik=0; ik<nks; ++ik)
            {
                ifs>>dummy >>kx >>ky >>kz >>this->wk[ik];
                ifs.ignore(150,'\n');
                ifs.rdstate();
            }
        }
        ifs.close();
        for(int ik=0; ik<nks; ++ik)
        {
            wk[ik] *= 2.0;
        }
    }
 
    void read_istate_info()
    {
        this->ekb.create(nks,nbands);
        this->wg.create(nks,nbands);
        std::ifstream ifs;
        std::string tmpstring;
        ifs.open("./support/istate.info");
        int dummy;
        while(ifs.good())
        {
            for(int ik=0; ik<nks; ++ik)
            {
                if(ik==0)
                {
                    getline(ifs,tmpstring);
                }
                else
                {
                    getline(ifs,tmpstring);
                    getline(ifs,tmpstring);
                    getline(ifs,tmpstring);
                }
                for(int ib=0; ib<nbands; ++ib)
                {
                    ifs>> dummy >> this->ekb(ik,ib) >> this->wg(ik,ib);
                    ifs.ignore(150,'\n');
                }
                ifs.rdstate();
            }
        }
        ifs.close();
        this->ekb *= 1.0/ModuleBase::Ry_to_eV; 
    }
};
 
#endif