MPQC 2.3.1

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scfops.h

    00001 //
    00002 // scfden.h
    00003 //
    00004 // Copyright (C) 1996 Limit Point Systems, Inc.
    00005 //
    00006 // Author: Edward Seidl <seidl@janed.com>
    00007 // Maintainer: LPS
    00008 //
    00009 // This file is part of the SC Toolkit.
    00010 //
    00011 // The SC Toolkit is free software; you can redistribute it and/or modify
    00012 // it under the terms of the GNU Library General Public License as published by
    00013 // the Free Software Foundation; either version 2, or (at your option)
    00014 // any later version.
    00015 //
    00016 // The SC Toolkit is distributed in the hope that it will be useful,
    00017 // but WITHOUT ANY WARRANTY; without even the implied warranty of
    00018 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
    00019 // GNU Library General Public License for more details.
    00020 //
    00021 // You should have received a copy of the GNU Library General Public License
    00022 // along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
    00023 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
    00024 //
    00025 // The U.S. Government is granted a limited license as per AL 91-7.
    00026 //
    00027
    00028 #ifndef _chemistry_qc_scf_scfops_h
    00029 #define _chemistry_qc_scf_scfops_h
    00030
    00031 #ifdef __GNUC__
    00032 #pragma interface
    00033 #endif
    00034
    00035 #include <math/scmat/elemop.h>
    00036 #include <math/scmat/blocked.h>
    00037
    00038 #include <chemistry/qc/scf/scf.h>
    00039
    00040 namespace sc {
    00041
    00042 class SCFEnergy : public SCElementOp2 {
    00043   private:
    00044     double eelec;
    00045     int deferred_;
    00046
    00047   public:
    00048     SCFEnergy();
    00049     ~SCFEnergy();
    00050
    00051     int has_collect();
    00052     void defer_collect(int h);
    00053     void collect(const Ref<MessageGrp>&grp);
    00054     double result();
    00055     void reset();
    00056
    00057     void process(SCMatrixBlockIter&i, SCMatrixBlockIter&j);
    00058 };
    00059
    00060 class LevelShift : public BlockedSCElementOp {
    00061   protected:
    00062     SCF *scf_;
    00063     double shift;
    00064
    00065   public:
    00066     LevelShift(SCF*);
    00067     ~LevelShift();
    00068
    00069     int has_side_effects();
    00070     void set_shift(double);
    00071
    00072     void process(SCMatrixBlockIter&);
    00073 };
    00074
    00075 class ALevelShift : public LevelShift {
    00076   public:
    00077     ALevelShift(SCF*);
    00078     ~ALevelShift();
    00079     void process(SCMatrixBlockIter&);
    00080 };
    00081
    00082 class BLevelShift : public LevelShift {
    00083   public:
    00084     BLevelShift(SCF*);
    00085     ~BLevelShift();
    00086     void process(SCMatrixBlockIter&);
    00087 };
    00088
    00089 // MO lagrangian
    00090 //       c  o  v
    00091 //  c  |FC|FC| 0|
    00092 //     ----------
    00093 //  o  |FC|FO| 0|
    00094 //     ----------
    00095 //  v  | 0| 0| 0|
    00096 //
    00097 class MOLagrangian : public BlockedSCElementOp2 {
    00098   private:
    00099     SCF *scf_;
    00100
    00101   public:
    00102     MOLagrangian(SCF* s);
    00103     ~MOLagrangian();
    00104
    00105     int has_side_effects();
    00106
    00107     void process(SCMatrixBlockIter& bi1, SCMatrixBlockIter& bi2);
    00108 };
    00109
    00110 }
    00111
    00112 #endif
    00113
    00114 // Local Variables:
    00115 // mode: c++
    00116 // c-file-style: "ETS"
    00117 // End: