1 //
2 // effh.cc --- implementation of effective fock matrix builders
3 //
4 // Copyright (C) 1996 Limit Point Systems, Inc.
5 //
6 // Author: Curtis Janssen <cljanss@limitpt.com>
7 // Maintainer: LPS
8 //
9 // This file is part of the SC Toolkit.
10 //
11 // The SC Toolkit is free software; you can redistribute it and/or modify
12 // it under the terms of the GNU Library General Public License as published by
13 // the Free Software Foundation; either version 2, or (at your option)
14 // any later version.
15 //
16 // The SC Toolkit is distributed in the hope that it will be useful,
17 // but WITHOUT ANY WARRANTY; without even the implied warranty of
18 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
19 // GNU Library General Public License for more details.
20 //
21 // You should have received a copy of the GNU Library General Public License
22 // along with the SC Toolkit; see the file COPYING.LIB. If not, write to
23 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
24 //
25 // The U.S. Government is granted a limited license as per AL 91-7.
26 //
27
28 #ifdef __GNUC__
29 #pragma implementation
30 #endif
31
32 #include <chemistry/qc/scf/effh.h>
33
34 using namespace sc;
35
36 ///////////////////////////////////////////////////////////////////////////
37 // AccumEffectiveH
38
AccumEffectiveH(SCF * s)39 AccumEffectiveH::AccumEffectiveH(SCF*s) :
40 scf_(s)
41 {
42 }
43
~AccumEffectiveH()44 AccumEffectiveH::~AccumEffectiveH()
45 {
46 }
47
48 int
index(int hindex,int shelli,int shellj)49 AccumEffectiveH::index(int hindex, int shelli, int shellj)
50 {
51 if (shellj > shelli) {
52 int tmp = shelli;
53 shelli = shellj;
54 shellj = tmp;
55 }
56
57 return hindex * 9 + ((shelli+1)*shelli)/2 + shellj;
58 }
59
60 int
shell(double occ)61 AccumEffectiveH::shell(double occ)
62 {
63 if (occ==2.0) return 0;
64 if (occ < 2.0 && occ > 0.0) return 1;
65 return 2;
66 }
67
68 void
process(SCMatrixBlockIter & i,SCMatrixBlockIter & j)69 AccumEffectiveH::process(SCMatrixBlockIter&i,SCMatrixBlockIter&j)
70 {
71 int ir=current_block();
72
73 for (i.reset(),j.reset(); i; ++i,++j) {
74 double occi = scf_->occupation(ir, i.i());
75 double occj = scf_->occupation(ir, i.j());
76
77 int ri = shell(occi);
78 int rj = shell(occj);
79
80 i.set(i.get() * coef_[index(0, ri, rj)]
81 + j.get() * coef_[index(1, ri, rj)]);
82 }
83 }
84
85 ///////////////////////////////////////////////////////////////////////////
86 // GSGeneralEffH
87
88 void
init()89 GSGeneralEffH::init()
90 {
91 coef(0,0,0) = 1.0;
92 coef(0,1,0) = 2.0; coef(0,1,1) = 1.0;
93 coef(0,2,0) = 1.0; coef(0,2,1) = 0.0; coef(0,2,2) = 1.0;
94
95 coef(1,0,0) = 0.0;
96 coef(1,1,0) = -1.0; coef(1,1,1) = 0.0;
97 coef(1,2,0) = 0.0; coef(1,2,1) = 1.0; coef(1,2,2) = 0.0;
98 }
99
GSGeneralEffH(SCF * s)100 GSGeneralEffH::GSGeneralEffH(SCF *s) :
101 AccumEffectiveH(s)
102 {
103 init();
104 }
105
~GSGeneralEffH()106 GSGeneralEffH::~GSGeneralEffH()
107 {
108 }
109
110 ///////////////////////////////////////////////////////////////////////////
111 // GSHighSpinEffH
112
113 void
init()114 GSHighSpinEffH::init()
115 {
116 coef(0,0,0) = 2.0;
117 coef(0,1,0) = 2.0; coef(0,1,1) = 2.0;
118 coef(0,2,0) = 1.0; coef(0,2,1) = 0.0; coef(0,2,2) = 2.0;
119
120 coef(1,0,0) = -1.0;
121 coef(1,1,0) = -1.0; coef(1,1,1) = -1.0;
122 coef(1,2,0) = 0.0; coef(1,2,1) = 1.0; coef(1,2,2) = -1.0;
123 }
124
GSHighSpinEffH(SCF * s)125 GSHighSpinEffH::GSHighSpinEffH(SCF* s) :
126 AccumEffectiveH(s)
127 {
128 init();
129 }
130
~GSHighSpinEffH()131 GSHighSpinEffH::~GSHighSpinEffH()
132 {
133 }
134
135 ///////////////////////////////////////////////////////////////////////////
136 // TestEffH
137
138 void
init()139 TestEffH::init()
140 {
141 coef(0,0,0) = 0.0;
142 coef(0,1,0) = 2.0; coef(0,1,1) = 0.0;
143 coef(0,2,0) = 1.0; coef(0,2,1) = 0.0; coef(0,2,2) = 0.0;
144
145 coef(1,0,0) = 1.0;
146 coef(1,1,0) = -1.0; coef(1,1,1) = 1.0;
147 coef(1,2,0) = 0.0; coef(1,2,1) = 1.0; coef(1,2,2) = 1.0;
148 }
149
TestEffH(SCF * s)150 TestEffH::TestEffH(SCF* s) :
151 AccumEffectiveH(s)
152 {
153 init();
154 }
155
~TestEffH()156 TestEffH::~TestEffH()
157 {
158 }
159
160 ///////////////////////////////////////////////////////////////////////////
161 // PsiEffH
162
163 void
init()164 PsiEffH::init()
165 {
166 coef(0,0,0) = 1.0;
167 coef(0,1,0) = 2.0; coef(0,1,1) = 0.0;
168 coef(0,2,0) = 1.0; coef(0,2,1) = 0.0; coef(0,2,2) = 0.0;
169
170 coef(1,0,0) = 0.0;
171 coef(1,1,0) = -1.0; coef(1,1,1) = 1.0;
172 coef(1,2,0) = 0.0; coef(1,2,1) = 1.0; coef(1,2,2) = 1.0;
173 }
174
PsiEffH(SCF * s)175 PsiEffH::PsiEffH(SCF*s) :
176 AccumEffectiveH(s)
177 {
178 init();
179 }
180
~PsiEffH()181 PsiEffH::~PsiEffH()
182 {
183 }
184
185 /////////////////////////////////////////////////////////////////////////////
186
187 // Local Variables:
188 // mode: c++
189 // c-file-style: "ETS"
190 // End:
191