Enter your search terms GNU-Darwin Web Submit search form

effh.h // // effh.h --- definition of the effective fock builder classes // // Copyright (C) 1996 Limit Point Systems, Inc. // // Author: Curtis Janssen <cljanss@limitpt.com> // Maintainer: LPS // // This file is part of the SC Toolkit. // // The SC Toolkit is free software; you can redistribute it and/or modify // it under the terms of the GNU Library General Public License as published by // the Free Software Foundation; either version 2, or (at your option) // any later version. // // The SC Toolkit is distributed in the hope that it will be useful, // but WITHOUT ANY WARRANTY; without even the implied warranty of // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the // GNU Library General Public License for more details. // // You should have received a copy of the GNU Library General Public License // along with the SC Toolkit; see the file COPYING.LIB. If not, write to // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA. // // The U.S. Government is granted a limited license as per AL 91-7. // #ifndef _chemistry_qc_scf_effh_h #define _chemistry_qc_scf_effh_h #ifdef __GNUC__ #pragma interface #endif #include <math/scmat/blkiter.h> #include <math/scmat/blocked.h> #include <chemistry/qc/scf/scf.h> namespace sc { class AccumEffectiveH: public BlockedSCElementOp2 { protected: SCF *scf_; double coef_[18]; virtual void init() =0; // hindex is 0 for the closed and 1 for the open shell fock matrix // shelli and shellj are 0 for closed, 1 for open, and 2 for virtual int index(int hindex, int shelli, int shellj); // converts an occupation number to a shell number int shell(double); double& coef(int i, int j, int k) { return coef_[index(i,j,k)]; } public: AccumEffectiveH(SCF*); virtual ~AccumEffectiveH(); virtual void process(SCMatrixBlockIter&,SCMatrixBlockIter&); }; // Guest & Saunders general form // C O V // ---------- // | | // C | fc | // | | // ------------------- // | | | // O | 2fc-fo | fc | // | | | // ---------------------------- // | | | | // V | fc | fo | fc | // | | | | // ---------------------------- class GSGeneralEffH: public AccumEffectiveH { protected: void init(); public: GSGeneralEffH(SCF*); ~GSGeneralEffH(); }; // Guest & Saunders' form for high spin // C O V // ---------- // | | // C | 2fc-fo | // | | // ------------------- // | | | // O | 2fc-fo | 2fc-fo | // | | | // ---------------------------- // | | | | // V | fc | fo | 2fc-fo | // | | | | // ---------------------------- class GSHighSpinEffH: public AccumEffectiveH { protected: void init(); public: GSHighSpinEffH(SCF*); ~GSHighSpinEffH(); }; // test form // C O V // ---------- // | | // C | fo | // | | // ------------------- // | | | // O | 2fc-fo | fo | // | | | // ---------------------------- // | | | | // V | fc | fo | fo | // | | | | // ---------------------------- class TestEffH: public AccumEffectiveH { protected: void init(); public: TestEffH(SCF*); ~TestEffH(); }; // form for converged wavefunction // C O V // ---------- // | | // C | fc | // | | // ------------------- // | | | // O | 2fc-fo | fo | // | | | // ---------------------------- // | | | | // V | fc | fo | fo | // | | | | // ---------------------------- class PsiEffH: public AccumEffectiveH { protected: void init(); public: PsiEffH(SCF*); ~PsiEffH(); }; } #endif // Local Variables: // mode: c++ // c-file-style: "ETS" // End: