write header file for HSE functional

create header similar to PBE functional

git-svn-id: http://qboxcode.org/svn/qb/branches/hse-dev@1369 cba15fb0-1239-40c8-b417-11db7ca47a34

src/HSEFunctional.C

+////////////////////////////////////////////////////////////////////////////////
+//
+// 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.C
+//
+////////////////////////////////////////////////////////////////////////////////
+//
+// 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)
+//
+////////////////////////////////////////////////////////////////////////////////
+//
+// Author: Martin Schlipf (2013)
+// Contact: martin.schlipf@gmail.com
+//
\ No newline at end of file

src/HSEFunctional.h

+////////////////////////////////////////////////////////////////////////////////
+//
+// 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)
+//
+////////////////////////////////////////////////////////////////////////////////
+//
+// Author: Martin Schlipf (2013)
+// Contact: martin.schlipf@gmail.com
+//
+#ifndef HSEFUNCTIONAL_H
+#define HSEFUNCTIONAL_H
+
+#include "XCFunctional.h"
+#include <vector>
+
+class HSEFunctional : public XCFunctional
+{
+  const double x_coeff_, c_coeff_;
+
+  // vectors common to all GGA exchange functionals 
+  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];
+
+  // functions common to all GGA functionals
+  void exchse(double rho, double grad, double *exc, double *vxc1, double *vxc2);
+
+  void exchse_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:
+
+  // 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