hsoshftmpl.h Source File

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 };