pot_xc.h

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#ifndef POTXC_H
#define POTXC_H
 
#include "source_hamilt/module_xc/xc_functional.h"
#include "pot_base.h"
 
namespace elecstate
{
 
class PotXC : public PotBase
{
  public:
    // constructor for exchange-correlation potential
    // meta-GGA should input matrix of kinetic potential, it is optional
    PotXC(const ModulePW::PW_Basis* rho_basis_in,
          double* etxc_in,
          double* vtxc_in,
          ModuleBase::matrix* vofk_in = nullptr)
        : etxc_(etxc_in), vtxc_(vtxc_in), vofk(vofk_in)
    {
        this->rho_basis_ = rho_basis_in;
        this->dynamic_mode = true;
        this->fixed_mode = false;
    }
 
    void cal_v_eff(const Charge*const chg, const UnitCell*const ucell, ModuleBase::matrix& v_eff) override;
 
    ModuleBase::matrix* vofk = nullptr;
    double* etxc_ = nullptr;
    double* vtxc_ = nullptr;
};
 
} // namespace elecstate
 
#endif