scfops.h Source File

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: