vl_pw.h

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#ifndef VL_IN_PW_H 
#define VL_IN_PW_H 
 
#include "source_base/global_function.h"
#include "source_base/matrix.h"
#include "source_basis/module_pw/pw_basis.h"
#include "source_cell/unitcell.h"
 
class pseudopot_cell_vl
{
public:
 
    pseudopot_cell_vl();
    ~pseudopot_cell_vl();
 
    void init_vloc(const UnitCell& ucell,
                   const ModulePW::PW_Basis* rho_basis);
 
    ModuleBase::matrix vloc;   //(ntype,ngl),the local potential for each atom type(ntype,ngl)
    bool * numeric = nullptr; //[ntype], =true
 
private:
 
    double * zp = nullptr;   // (npsx),the charge of the pseudopotential
 
    void allocate(const UnitCell& ucell,
                  const int ngg);
    void vloc_coulomb(const UnitCell& ucell,
                      const double& zp, 
                      double* vloc_1d, 
                      const ModulePW::PW_Basis* rho_basis) const;
    // generate vloc for a particular atom type.
    void vloc_of_g(const int& msh,
                   const double* rab,
                   const double* r,
                   const double* vloc_at,
                   const double& zp,
                   double* vloc,
                   const UnitCell& ucell,
                   const ModulePW::PW_Basis* rho_basis) const;
 
    void print_vloc(const UnitCell& ucell,
                    const ModulePW::PW_Basis* rho_basis) const;
};
 
#endif // VL_IN_PW