//////////////////////////////////////////////////////////////////////////////// // // 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 . // //////////////////////////////////////////////////////////////////////////////// // // PBEFunctional.h // //////////////////////////////////////////////////////////////////////////////// #ifndef PBEFUNCTIONAL_H #define PBEFUNCTIONAL_H #include "XCFunctional.h" #include class PBEFunctional : public XCFunctional { double x_coeff_, c_coeff_; std::vector _exc, _exc_up, _exc_dn; std::vector _vxc1, _vxc1_up, _vxc1_dn, _vxc2, _vxc2_upup, _vxc2_updn, _vxc2_dnup, _vxc2_dndn; std::vector _grad_rho[3], _grad_rho_up[3], _grad_rho_dn[3]; void gcor2(double a, double a1, double b1, double b2, double b3, double b4, double rtrs, double *gg, double *ggrs); void excpbe(double rho, double grad, double *exc, double *vxc1, double *vxc2); void excpbe_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 with variable coefficients for exchange and correlation // with default values 1.0 PBEFunctional(const std::vector > &rhoe, double x_coeff=1.0, double c_coeff=1.0); bool isGGA() const { return true; }; std::string name() const { return "PBE"; }; void setxc(void); }; #endif