HSEFunctional.h 1.75 KB
Newer Older
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24
////////////////////////////////////////////////////////////////////////////////
//
// Copyright (c) 2008 The Regents of the University of California
//
// This file is part of Qbox
//
// Qbox is distributed under the terms of the GNU General Public License
// as published by the Free Software Foundation, either version 2 of
// the License, or (at your option) any later version.
// See the file COPYING in the root directory of this distribution
// or <http://www.gnu.org/licenses/>.
//
////////////////////////////////////////////////////////////////////////////////
//
// HSEFunctional.h
//
////////////////////////////////////////////////////////////////////////////////
//
// Implements the HSE hybrid functional
// Heyd et al.,   J. Chem. Phys. 118, 8207 (2003)
// Heyd et al.,   J. Chem. Phys. 120, 7274 (2004)
// Krukau et al., J. Chem. Phys. 125, 224106 (2006)
//
////////////////////////////////////////////////////////////////////////////////
25

26 27 28 29 30 31 32 33
#ifndef HSEFUNCTIONAL_H
#define HSEFUNCTIONAL_H

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

class HSEFunctional : public XCFunctional
{
34 35 36
  const double x_coeff_, c_coeff_;

  // screening parameter of the HSE functional
Francois Gygi committed
37
  const double omega; // == 0.11
38

39
  // vectors common to all GGA exchange functionals
40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64
  std::vector<double> _exc, _exc_up, _exc_dn;
  std::vector<double> _vxc1, _vxc1_up, _vxc1_dn, _vxc2, _vxc2_upup, _vxc2_updn,
    _vxc2_dnup, _vxc2_dndn;
  std::vector<double> _grad_rho[3], _grad_rho_up[3], _grad_rho_dn[3];

  public:

  // constructor
  HSEFunctional(const std::vector<std::vector<double> > &rhoe);

  // HSE's local part is derived from PBE
  bool isGGA() const
  {
    return true;
  }

  // return the name of the functional
  std::string name() const
  {
    return "HSE";
  }

  void setxc(void);
};
#endif