winput.h

Go to the documentation of this file.

//==========================================================
// AUTHOR : mohan
// DATE : 2008-11-08
// Last Update: 2010-06-07
//==========================================================
#ifndef WINPUT_H
#define WINPUT_H
 
#include <string>
#include <fstream>
 
//==========================================================
// CLASS :
// NAME : winput
// ( Readin wannier parameters.
//   Check wannier parameters.
//   Print wannier parameters )
//==========================================================
class winput 
{
public:
 
    winput();
    ~winput();
 
//==========================================================
// MEMBER FUNCTIONS : 
// NAME : target( no use now)
// NAME : before_iter ( call wannier::runnning )
// NAME : after_iter ( call wannier::running )
// NAME : begin_stop_flag ( only use readin information ,
//        stop at the very beginning ).
// NAME : end_flag ( output data, etc. )
//==========================================================
    static std::string target;
    static bool before_iter;
    static bool after_iter;
    static bool begin_stop_flag;
    static bool end_flag;
 
//==========================================================
// MEMBER FUNCTIONS : 
// NAME : rcut( PAO cutoff )
// NAME : trunc_ao ( PAO cutoff )
// NAME : trunc_wlmr ( 1D Radial wave function cutoff )
// NAME : trunc_wan ( 3D wannier function cutoff )
//==========================================================
    static double rcut;
    static double trunc_ao;
    static double trunc_wlmr;
    static double trunc_wan;
 
//==========================================================
// MEMBER FUNCTIONS : 
// NAME : wlmr_dir( if reconstruction , this is wlmr adress)
// NAME : wf_type ( type of wannier functions)
// NAME : build_wf
// NAME : imp_pao
// NAME : b_out_wf
// NAME : b_fftwan
// NAME : b_plot_build
// NAME : b_plot_atomic
//==========================================================
    static std::string wlmr_dir;
    static std::string wf_type;
    static bool build_wf;
    static int imp_pao;
    static bool b_out_wf;
    static bool b_fftwan;//add 2008-07-20
    static bool b_plot_build;//add 2008-06-04
    static bool b_plot_atomic;//add 2008-06-04
 
//==========================================================
// MEMBER FUNCTIONS : 
// NAME : trial ( trial wave functions , "atomic" or "gauss")
// NAME : bs(parameters for gauss orbit)
// NAME : bp
// NAME : px
// NAME : g1
// NAME : g2
//==========================================================
    static std::string trial;//"atomic" or "gauss" 
    static double bs;//parameters for gauss orbit
    static double bp;
    static double px;
    static double g1;
    static double g2;
 
    static int bloch_begin;
    static int bloch_end;
 
    static double fermi_t;
    static double clm2_lowest;
 
    static int sph_proj;//"1" spherical project,"2": first minus atomic orbitals
    static bool sph_type;//0:Rewrite 1:Skip
 
    static bool b_recon;//"1" reconstruction of wannier function
    static bool b_mix_wf;// add 2008-06-15
    static double mix_wf;//add 2008-06-13
    static bool recon_wanq;
 
    static bool speed_mode;
 
    static bool b_near_atom;
    static double range0;
    static double range1;
 
    static int L_start;
    static int L_end;
    static int atom_start;
    static int atom_end;
 
    static bool plot_wanq;//add 2008-01-26
    static std::string plot_option;//(110),[110] etc.
    static int n_unitcell;//number of unitcell to plot
    static bool out_all;
    static int out_chg;
    static std::string charge_type;
    static bool cal_bands; //for wan       wan basis + wan charge
    static bool cal_bands2;//for semi-wan ;pw basis + wan charge add 2008-4-11
    static bool cal_dos;
    static int mesh;
    static double dr;
 
    static bool no_center;
    static int sum_lm;
    static bool compare_atomic;
 
    static int out_spillage; // output spillage file.
    static std::string spillage_outdir;
    
    static void Init(const std::string &fn);
    static void Print(const std::string &fn);
private:
 
    template <class T>
    static void read_value(std::ifstream &ifs, T &var)
    {
        ifs >> var;
        ifs.ignore(75, '\n');
        return;
    }
 
    static void Read(const std::string &fn);
    static void Default();
    static void Check(void);
#ifdef __MPI
    static void Bcast();
#endif
};
 
#endif