source: ThirdParty/mpqc_open/src/lib/chemistry/qc/scf/osshftmpl.h@ 91c409

Candidate_v1.7.0 stable
Last change on this file since 91c409 was 860145, checked in by Frederik Heber <heber@…>, 9 years ago

Merge commit '0b990dfaa8c6007a996d030163a25f7f5fc8a7e7' as 'ThirdParty/mpqc_open'
  • Property mode set to 100644
File size: 4.7 KB
Line 
1
2namespace sc {
3
4class LocalOSSContribution {
5 private:
6 double * const gmat;
7 double * const gmata;
8 double * const gmatb;
9
10 double * const pmat;
11 double * const pmata;
12 double * const pmatb;
13 public:
14 LocalOSSContribution(double *g, double *p, double *ga, double *pa,
15 double *gb, double *pb) :
16 gmat(g), gmata(ga), gmatb(gb), pmat(p), pmata(pa), pmatb(pb) {}
17 ~LocalOSSContribution() {}
18
19 void set_bound(double,double) {}
20
21 inline void cont1(int ij, int kl, double val) {
22 gmat[ij] += val*pmat[kl];
23 gmat[kl] += val*pmat[ij];
24 }
25
26 inline void cont2(int ij, int kl, double val) {
27 val *= 0.25;
28 gmat[ij] -= val*pmat[kl];
29 gmat[kl] -= val*pmat[ij];
30
31 gmata[ij] += val*pmata[kl];
32 gmata[kl] += val*pmata[ij];
33
34 gmatb[ij] += val*pmatb[kl];
35 gmatb[kl] += val*pmatb[ij];
36
37 val *= -3.0;
38 gmatb[ij] += val*pmata[kl];
39 gmatb[kl] += val*pmata[ij];
40
41 gmata[ij] += val*pmatb[kl];
42 gmata[kl] += val*pmatb[ij];
43 }
44
45 inline void cont3(int ij, int kl, double val) {
46 val *= 0.5;
47 gmat[ij] -= val*pmat[kl];
48 gmat[kl] -= val*pmat[ij];
49
50 gmata[ij] += val*pmata[kl];
51 gmata[kl] += val*pmata[ij];
52
53 gmatb[ij] += val*pmatb[kl];
54 gmatb[kl] += val*pmatb[ij];
55
56 val *= -3.0;
57 gmata[ij] += val*pmatb[kl];
58 gmata[kl] += val*pmatb[ij];
59
60 gmatb[ij] += val*pmata[kl];
61 gmatb[kl] += val*pmata[ij];
62 }
63
64 inline void cont4(int ij, int kl, double val) {
65 gmat[ij] += 0.75*val*pmat[kl];
66 gmat[kl] += 0.75*val*pmat[ij];
67
68 gmata[ij] += 0.25*val*pmata[kl];
69 gmata[kl] += 0.25*val*pmata[ij];
70
71 gmatb[ij] += 0.25*val*pmatb[kl];
72 gmatb[kl] += 0.25*val*pmatb[ij];
73
74 gmata[ij] -= 0.75*val*pmatb[kl];
75 gmata[kl] -= 0.75*val*pmatb[ij];
76
77 gmatb[ij] -= 0.75*val*pmata[kl];
78 gmatb[kl] -= 0.75*val*pmata[ij];
79 }
80
81 inline void cont5(int ij, int kl, double val) {
82 val *= 0.5;
83 gmat[ij] += val*pmat[kl];
84 gmat[kl] += val*pmat[ij];
85
86 gmata[ij] += val*pmata[kl];
87 gmata[kl] += val*pmata[ij];
88
89 gmatb[ij] += val*pmatb[kl];
90 gmatb[kl] += val*pmatb[ij];
91
92 val *= -3.0;
93 gmata[ij] += val*pmatb[kl];
94 gmata[kl] += val*pmatb[ij];
95
96 gmatb[ij] += val*pmata[kl];
97 gmatb[kl] += val*pmata[ij];
98 }
99};
100
101class LocalOSSEnergyContribution {
102 private:
103 double * const pmat;
104 double * const pmata;
105 double * const pmatb;
106
107 public:
108 double ec;
109 double ex;
110
111 void set_bound(double,double) {};
112
113 LocalOSSEnergyContribution(double *p, double *pa, double *pb) :
114 pmat(p), pmata(pa), pmatb(pb) {
115 ec=ex=0;
116 }
117 ~LocalOSSEnergyContribution() {}
118
119 inline void cont1(int ij, int kl, double val) {
120 ec += val*pmat[ij]*pmat[kl];
121 }
122
123 inline void cont2(int ij, int kl, double val) {
124 ex -= 0.25*val*(pmat[ij]*pmat[kl] + pmata[ij]*pmata[kl] +
125 pmatb[ij]*pmatb[kl]);
126 ex += 0.75*val*(pmata[ij]*pmatb[kl] + pmatb[ij]*pmata[kl]);
127 }
128
129 inline void cont3(int ij, int kl, double val) {
130 ex -= 0.5*val*(pmat[ij]*pmat[kl] + pmata[ij]*pmata[kl] +
131 pmatb[ij]*pmatb[kl]);
132 ex += 1.5*val*(pmata[ij]*pmatb[kl] + pmatb[ij]*pmata[kl]);
133 }
134
135 inline void cont4(int ij, int kl, double val) {
136 ec += val*pmat[ij]*pmat[kl];
137 ex -= 0.25*val*(pmat[ij]*pmat[kl] + pmata[ij]*pmata[kl] +
138 pmatb[ij]*pmatb[kl]);
139 ex += 0.75*val*(pmata[ij]*pmatb[kl] + pmatb[ij]*pmata[kl]);
140 }
141
142 inline void cont5(int ij, int kl, double val) {
143 ec += val*pmat[ij]*pmat[kl];
144 ex -= 0.5*val*(pmat[ij]*pmat[kl] + pmata[ij]*pmata[kl] +
145 pmatb[ij]*pmatb[kl]);
146 ex += 1.5*val*(pmata[ij]*pmatb[kl] + pmatb[ij]*pmata[kl]);
147 }
148};
149
150class LocalOSSGradContribution {
151 private:
152 double * const pmat;
153 double * const pmata;
154 double * const pmatb;
155
156 public:
157 LocalOSSGradContribution(double *p, double *pa, double *pb) :
158 pmat(p), pmata(pa), pmatb(pb) {}
159 ~LocalOSSGradContribution() {}
160
161 inline double cont1(int ij, int kl) {
162 return pmat[ij]*pmat[kl] +
163 0.5*(pmata[ij]*pmat[kl] + pmat[ij]*pmata[kl] +
164 pmatb[ij]*pmat[kl] + pmat[ij]*pmatb[kl]) +
165 0.25*(pmata[ij]*pmata[kl] + pmatb[ij]*pmatb[kl] +
166 pmata[ij]*pmatb[kl] + pmatb[ij]*pmata[kl]);
167 }
168
169 inline double cont2(int ij, int kl) {
170 return pmat[ij]*pmat[kl] +
171 0.5*(pmata[ij]*pmat[kl] + pmat[ij]*pmata[kl] +
172 pmatb[ij]*pmat[kl] + pmat[ij]*pmatb[kl] +
173 pmata[ij]*pmata[kl] + pmatb[ij]*pmatb[kl] -
174 pmata[ij]*pmatb[kl] - pmatb[ij]*pmata[kl]);
175 }
176};
177
178}
179
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