00001
00002 class LocalHSOSContribution {
00003 private:
00004 double * const gmat;
00005 double * const gmato;
00006 double * const pmat;
00007 double * const pmato;
00008
00009 public:
00010 LocalHSOSContribution(double *g, double *p, double *go, double *po) :
00011 gmat(g), gmato(go), pmat(p), pmato(po) {}
00012 ~LocalHSOSContribution() {}
00013
00014 void set_bound(double,double) {};
00015
00016 inline void cont1(int ij, int kl, double val) {
00017 gmat[ij] += val*pmat[kl];
00018 gmat[kl] += val*pmat[ij];
00019 }
00020
00021 inline void cont2(int ij, int kl, double val) {
00022 val *= 0.25;
00023 gmat[ij] -= val*pmat[kl];
00024 gmat[kl] -= val*pmat[ij];
00025
00026 gmato[ij] += val*pmato[kl];
00027 gmato[kl] += val*pmato[ij];
00028 }
00029
00030 inline void cont3(int ij, int kl, double val) {
00031 val *= 0.5;
00032 gmat[ij] -= val*pmat[kl];
00033 gmat[kl] -= val*pmat[ij];
00034
00035 gmato[ij] += val*pmato[kl];
00036 gmato[kl] += val*pmato[ij];
00037 }
00038
00039 inline void cont4(int ij, int kl, double val) {
00040 gmat[ij] += 0.75*val*pmat[kl];
00041 gmat[kl] += 0.75*val*pmat[ij];
00042
00043 gmato[ij] += 0.25*val*pmato[kl];
00044 gmato[kl] += 0.25*val*pmato[ij];
00045 }
00046
00047 inline void cont5(int ij, int kl, double val) {
00048 val *= 0.5;
00049 gmat[ij] += val*pmat[kl];
00050 gmat[kl] += val*pmat[ij];
00051
00052 gmato[ij] += val*pmato[kl];
00053 gmato[kl] += val*pmato[ij];
00054 }
00055 };
00056
00057 class LocalHSOSEnergyContribution {
00058 private:
00059 double * const pmat;
00060 double * const pmato;
00061
00062 public:
00063 double ec;
00064 double ex;
00065
00066 void set_bound(double,double) {};
00067
00068 LocalHSOSEnergyContribution(double *p, double *po) : pmat(p), pmato(po) {
00069 ec=ex=0;
00070 }
00071
00072 ~LocalHSOSEnergyContribution() {}
00073
00074 inline void cont1(int ij, int kl, double val) {
00075 ec += val*pmat[ij]*pmat[kl];
00076 }
00077
00078 inline void cont2(int ij, int kl, double val) {
00079 ex -= 0.25*val*(pmat[ij]*pmat[kl] + pmato[ij]*pmato[kl]);
00080 }
00081
00082 inline void cont3(int ij, int kl, double val) {
00083 ex -= 0.5*val*(pmat[ij]*pmat[kl] + pmato[ij]*pmato[kl]);
00084 }
00085
00086 inline void cont4(int ij, int kl, double val) {
00087 ec += val*pmat[ij]*pmat[kl];
00088 ex -= 0.25*val*(pmat[ij]*pmat[kl] + pmato[ij]*pmato[kl]);
00089 }
00090
00091 inline void cont5(int ij, int kl, double val) {
00092 ec += val*pmat[ij]*pmat[kl];
00093 ex -= 0.5*val*(pmat[ij]*pmat[kl] + pmato[ij]*pmato[kl]);
00094 }
00095 };
00096 class LocalHSOSGradContribution {
00097 private:
00098 double * const pmat;
00099 double * const pmato;
00100
00101 public:
00102 LocalHSOSGradContribution(double *p, double *po) : pmat(p), pmato(po) {}
00103 ~LocalHSOSGradContribution() {}
00104
00105 inline double cont1(int ij, int kl) {
00106 return pmat[ij]*pmat[kl] +
00107 0.5*(pmato[ij]*pmat[kl] + pmat[ij]*pmato[kl]) +
00108 0.25*pmato[ij]*pmato[kl];
00109 }
00110
00111 inline double cont2(int ij, int kl) {
00112 return pmat[ij]*pmat[kl] +
00113 0.5*(pmato[ij]*pmat[kl] + pmat[ij]*pmato[kl] + pmato[ij]*pmato[kl]);
00114 }
00115 };