source: ThirdParty/mpqc_open/src/lib/chemistry/qc/dft/hsoskstmpl.h@ 482400e

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Last change on this file since 482400e was 860145, checked in by Frederik Heber <heber@…>, 8 years ago

Merge commit '0b990dfaa8c6007a996d030163a25f7f5fc8a7e7' as 'ThirdParty/mpqc_open'
  • Property mode set to 100644
File size: 2.5 KB
RevLine 
[0b990d]1
2namespace sc {
3
4class LocalHSOSKSContribution {
5 private:
6 double * const gmat;
7 double * const gmato;
8 double * const pmat;
9 double * const pmato;
10 double a0;
11
12 public:
13 LocalHSOSKSContribution(double *g, double *p, double *go, double *po,
14 double _a0) :
15 gmat(g), gmato(go), pmat(p), pmato(po), a0(_a0) {}
16 ~LocalHSOSKSContribution() {}
17
18 void set_bound(double, double) {}
19
20 inline void cont1(int ij, int kl, double val) {
21 gmat[ij] += val*pmat[kl];
22 gmat[kl] += val*pmat[ij];
23 }
24
25 inline void cont2(int ij, int kl, double val) {
26 val *= 0.25*a0;
27 gmat[ij] -= val*pmat[kl];
28 gmat[kl] -= val*pmat[ij];
29
30 gmato[ij] += val*pmato[kl];
31 gmato[kl] += val*pmato[ij];
32 }
33
34 inline void cont3(int ij, int kl, double val) {
35 val *= 0.5*a0;
36 gmat[ij] -= val*pmat[kl];
37 gmat[kl] -= val*pmat[ij];
38
39 gmato[ij] += val*pmato[kl];
40 gmato[kl] += val*pmato[ij];
41 }
42
43 inline void cont4(int ij, int kl, double val) {
44 gmat[ij] += (1.0 - 0.25*a0)*val*pmat[kl];
45 gmat[kl] += (1.0 - 0.25*a0)*val*pmat[ij];
46
47 gmato[ij] += a0*0.25*val*pmato[kl];
48 gmato[kl] += a0*0.25*val*pmato[ij];
49 }
50
51 inline void cont5(int ij, int kl, double val) {
52 gmat[ij] += (1.0 - 0.5*a0)*val*pmat[kl];
53 gmat[kl] += (1.0 - 0.5*a0)*val*pmat[ij];
54
55 gmato[ij] += 0.5*a0*val*pmato[kl];
56 gmato[kl] += 0.5*a0*val*pmato[ij];
57 }
58};
59
60class LocalHSOSKSEnergyContribution {
61 private:
62 double * const pmat;
63 double * const pmato;
64 double a0;
65
66 public:
67 double ec;
68 double ex;
69
70 LocalHSOSKSEnergyContribution(double *p, double *po,
71 double _a0) : pmat(p), pmato(po), a0(_a0) {
72 ec=ex=0;
73 }
74
75 ~LocalHSOSKSEnergyContribution() {}
76
77 void set_bound(double, double) {}
78
79 inline void cont1(int ij, int kl, double val) {
80 ec += val*pmat[ij]*pmat[kl];
81 }
82
83 inline void cont2(int ij, int kl, double val) {
84 ex -= a0*0.25*val*(pmat[ij]*pmat[kl] + pmato[ij]*pmato[kl]);
85 }
86
87 inline void cont3(int ij, int kl, double val) {
88 ex -= a0*0.5*val*(pmat[ij]*pmat[kl] + pmato[ij]*pmato[kl]);
89 }
90
91 inline void cont4(int ij, int kl, double val) {
92 ec += val*pmat[ij]*pmat[kl];
93 ex -= a0*0.25*val*(pmat[ij]*pmat[kl] + pmato[ij]*pmato[kl]);
94 }
95
96 inline void cont5(int ij, int kl, double val) {
97 ec += val*pmat[ij]*pmat[kl];
98 ex -= a0*0.5*val*(pmat[ij]*pmat[kl] + pmato[ij]*pmato[kl]);
99 }
100};
101
102}
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