[0b990d] | 1 | //
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| 2 | // effh.h --- definition of the effective fock builder classes
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| 3 | //
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| 4 | // Copyright (C) 1996 Limit Point Systems, Inc.
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| 5 | //
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| 6 | // Author: Curtis Janssen <cljanss@limitpt.com>
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| 7 | // Maintainer: LPS
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| 8 | //
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| 9 | // This file is part of the SC Toolkit.
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| 10 | //
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| 11 | // The SC Toolkit is free software; you can redistribute it and/or modify
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| 12 | // it under the terms of the GNU Library General Public License as published by
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| 13 | // the Free Software Foundation; either version 2, or (at your option)
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| 14 | // any later version.
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| 15 | //
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| 16 | // The SC Toolkit is distributed in the hope that it will be useful,
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| 17 | // but WITHOUT ANY WARRANTY; without even the implied warranty of
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| 18 | // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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| 19 | // GNU Library General Public License for more details.
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| 20 | //
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| 21 | // You should have received a copy of the GNU Library General Public License
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| 22 | // along with the SC Toolkit; see the file COPYING.LIB. If not, write to
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| 23 | // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
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| 24 | //
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| 25 | // The U.S. Government is granted a limited license as per AL 91-7.
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| 26 | //
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| 27 |
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| 28 | #ifndef _chemistry_qc_scf_effh_h
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| 29 | #define _chemistry_qc_scf_effh_h
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| 30 |
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| 31 | #ifdef __GNUC__
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| 32 | #pragma interface
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| 33 | #endif
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| 34 |
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| 35 | #include <math/scmat/blkiter.h>
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| 36 | #include <math/scmat/blocked.h>
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| 37 | #include <chemistry/qc/scf/scf.h>
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| 38 |
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| 39 | namespace sc {
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| 40 |
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| 41 | class AccumEffectiveH: public BlockedSCElementOp2 {
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| 42 | protected:
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| 43 | SCF *scf_;
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| 44 | double coef_[18];
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| 45 |
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| 46 | virtual void init() =0;
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| 47 |
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| 48 | // hindex is 0 for the closed and 1 for the open shell fock matrix
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| 49 | // shelli and shellj are 0 for closed, 1 for open, and 2 for virtual
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| 50 | int index(int hindex, int shelli, int shellj);
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| 51 |
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| 52 | // converts an occupation number to a shell number
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| 53 | int shell(double);
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| 54 |
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| 55 | double& coef(int i, int j, int k) { return coef_[index(i,j,k)]; }
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| 56 |
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| 57 | public:
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| 58 | AccumEffectiveH(SCF*);
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| 59 | virtual ~AccumEffectiveH();
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| 60 |
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| 61 | virtual void process(SCMatrixBlockIter&,SCMatrixBlockIter&);
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| 62 | };
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| 63 |
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| 64 | // Guest & Saunders general form
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| 65 | // C O V
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| 66 | // ----------
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| 67 | // | |
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| 68 | // C | fc |
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| 69 | // | |
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| 70 | // -------------------
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| 71 | // | | |
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| 72 | // O | 2fc-fo | fc |
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| 73 | // | | |
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| 74 | // ----------------------------
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| 75 | // | | | |
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| 76 | // V | fc | fo | fc |
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| 77 | // | | | |
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| 78 | // ----------------------------
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| 79 | class GSGeneralEffH: public AccumEffectiveH {
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| 80 | protected:
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| 81 | void init();
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| 82 |
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| 83 | public:
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| 84 | GSGeneralEffH(SCF*);
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| 85 | ~GSGeneralEffH();
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| 86 | };
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| 87 |
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| 88 | // Guest & Saunders' form for high spin
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| 89 | // C O V
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| 90 | // ----------
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| 91 | // | |
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| 92 | // C | 2fc-fo |
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| 93 | // | |
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| 94 | // -------------------
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| 95 | // | | |
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| 96 | // O | 2fc-fo | 2fc-fo |
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| 97 | // | | |
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| 98 | // ----------------------------
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| 99 | // | | | |
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| 100 | // V | fc | fo | 2fc-fo |
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| 101 | // | | | |
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| 102 | // ----------------------------
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| 103 | class GSHighSpinEffH: public AccumEffectiveH {
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| 104 | protected:
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| 105 | void init();
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| 106 |
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| 107 | public:
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| 108 | GSHighSpinEffH(SCF*);
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| 109 | ~GSHighSpinEffH();
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| 110 | };
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| 111 |
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| 112 | // test form
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| 113 | // C O V
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| 114 | // ----------
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| 115 | // | |
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| 116 | // C | fo |
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| 117 | // | |
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| 118 | // -------------------
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| 119 | // | | |
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| 120 | // O | 2fc-fo | fo |
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| 121 | // | | |
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| 122 | // ----------------------------
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| 123 | // | | | |
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| 124 | // V | fc | fo | fo |
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| 125 | // | | | |
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| 126 | // ----------------------------
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| 127 | class TestEffH: public AccumEffectiveH {
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| 128 | protected:
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| 129 | void init();
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| 130 |
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| 131 | public:
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| 132 | TestEffH(SCF*);
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| 133 | ~TestEffH();
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| 134 | };
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| 135 |
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| 136 | // form for converged wavefunction
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| 137 | // C O V
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| 138 | // ----------
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| 139 | // | |
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| 140 | // C | fc |
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| 141 | // | |
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| 142 | // -------------------
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| 143 | // | | |
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| 144 | // O | 2fc-fo | fo |
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| 145 | // | | |
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| 146 | // ----------------------------
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| 147 | // | | | |
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| 148 | // V | fc | fo | fo |
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| 149 | // | | | |
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| 150 | // ----------------------------
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| 151 | class PsiEffH: public AccumEffectiveH {
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| 152 | protected:
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| 153 | void init();
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| 154 |
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| 155 | public:
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| 156 | PsiEffH(SCF*);
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| 157 | ~PsiEffH();
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| 158 | };
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| 159 |
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| 160 | }
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| 161 |
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| 162 | #endif
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| 163 |
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| 164 | // Local Variables:
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| 165 | // mode: c++
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| 166 | // c-file-style: "ETS"
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| 167 | // End:
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