ukstmpl.h Source File

00001 
00002 namespace sc {
00003 
00004 class LocalUKSContribution {
00005   private:
00006     double * const gmata;
00007     double * const gmatb;
00008     double * const pmata;
00009     double * const pmatb;
00010     double a0;
00011 
00012   public:
00013     LocalUKSContribution(double *ga, double *pa, double *gb, double *pb,
00014                          double a) :
00015       gmata(ga), gmatb(gb), pmata(pa), pmatb(pb), a0(a) {}
00016     ~LocalUKSContribution() {}
00017 
00018     void set_bound(double, double) {}
00019 
00020     inline void cont1(int ij, int kl, double val) {
00021       gmata[ij] += val*(pmata[kl]+pmatb[kl]);
00022       gmata[kl] += val*(pmata[ij]+pmatb[ij]);
00023 
00024       gmatb[ij] += val*(pmata[kl]+pmatb[kl]);
00025       gmatb[kl] += val*(pmata[ij]+pmatb[ij]);
00026     }
00027     
00028     inline void cont2(int ij, int kl, double val) {
00029       val *= a0*0.5;
00030       gmata[ij] -= val*pmata[kl];
00031       gmata[kl] -= val*pmata[ij];
00032 
00033       gmatb[ij] -= val*pmatb[kl];
00034       gmatb[kl] -= val*pmatb[ij];
00035     }
00036     
00037     inline void cont3(int ij, int kl, double val) {
00038       val *= a0;
00039       gmata[ij] -= val*pmata[kl];
00040       gmata[kl] -= val*pmata[ij];
00041 
00042       gmatb[ij] -= val*pmatb[kl];
00043       gmatb[kl] -= val*pmatb[ij];
00044     }
00045     
00046     inline void cont4(int ij, int kl, double val) {
00047       cont1(ij,kl,val);
00048       cont2(ij,kl,val);
00049     }
00050     
00051     inline void cont5(int ij, int kl, double val) {
00052       cont1(ij,kl,val);
00053       cont3(ij,kl,val);
00054     }
00055 };
00056 
00057 class LocalUKSEnergyContribution {
00058   private:
00059     double * const pmata;
00060     double * const pmatb;
00061     double a0;
00062 
00063   public:
00064     double ec;
00065     double ex;
00066     
00067     LocalUKSEnergyContribution(double *a, double *b, double an) :
00068       pmata(a), pmatb(b), a0(an) {
00069       ec=ex=0;
00070     }
00071 
00072     ~LocalUKSEnergyContribution() {}
00073 
00074     void set_bound(double, double) {}
00075 
00076     inline void cont1(int ij, int kl, double val) {
00077       ec += val*(pmata[ij]+pmatb[ij])*(pmata[kl]+pmatb[kl]);
00078     }
00079     
00080     inline void cont2(int ij, int kl, double val) {
00081       ex -= a0*0.5*val*(pmata[ij]*pmata[kl]+pmatb[ij]*pmatb[kl]);
00082     }
00083     
00084     inline void cont3(int ij, int kl, double val) {
00085       ex -= a0*val*(pmata[ij]*pmata[kl]+pmatb[ij]*pmatb[kl]);
00086     }
00087     
00088     inline void cont4(int ij, int kl, double val) {
00089       cont1(ij,kl,val);
00090       cont2(ij,kl,val);
00091     }
00092     
00093     inline void cont5(int ij, int kl, double val) {
00094       cont1(ij,kl,val);
00095       cont3(ij,kl,val);
00096     }
00097 };
00098 
00099 }