BLYPFunctional.h 1.16 KB
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////////////////////////////////////////////////////////////////////////////////
//
// BLYPFunctional.h
//
////////////////////////////////////////////////////////////////////////////////
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// $Id: BLYPFunctional.h,v 1.3 2007-03-17 01:14:00 fgygi Exp $
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#ifndef BLYPFUNCTIONAL_H
#define BLYPFUNCTIONAL_H

#include "XCFunctional.h"
#include <vector>

class BLYPFunctional : public XCFunctional
{
  BLYPFunctional();
  
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  std::vector<double> _exc, _exc_up, _exc_dn;
  std::vector<double> _vxc1, _vxc1_up, _vxc1_dn, 
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                 _vxc2, _vxc2_upup, _vxc2_updn, _vxc2_dnup, _vxc2_dndn;
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  std::vector<double> _grad_rho[3], _grad_rho_up[3], _grad_rho_dn[3];
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  void excblyp(double rho, double grad, 
    double *exc, double *vxc1, double *vxc2);
    
  void excblyp_sp(double rho_up, double rho_dn, 
    double grad_up, double grad_dn, double grad,  
    double *exc_up, double *exc_dn,
    double *vxc1_up, double *vxc1_dn, double *vxc2_upup, double *vxc2_dndn,
    double *vxc2_updn, double *vxc2_dnup);

  public:
  
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  BLYPFunctional(const std::vector<std::vector<double> > &rhoe);
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  bool isGGA() { return true; };
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  std::string name() { return "BLYP"; };
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  void setxc(void); 
};
#endif