uhftmpl.h Source File

00001 
00002 namespace sc {
00003 
00004 class LocalUHFContribution {
00005   private:
00006     double * const gmata;
00007     double * const gmatb;
00008     double * const pmata;
00009     double * const pmatb;
00010 
00011   public:
00012     LocalUHFContribution(double *ga, double *pa, double *gb, double *pb) :
00013       gmata(ga), gmatb(gb), pmata(pa), pmatb(pb) {}
00014     ~LocalUHFContribution() {}
00015 
00016     void set_bound(double,double) {};
00017 
00018     inline void cont1(int ij, int kl, double val) {
00019       gmata[ij] += val*(pmata[kl]+pmatb[kl]);
00020       gmata[kl] += val*(pmata[ij]+pmatb[ij]);
00021 
00022       gmatb[ij] += val*(pmata[kl]+pmatb[kl]);
00023       gmatb[kl] += val*(pmata[ij]+pmatb[ij]);
00024     }
00025     
00026     inline void cont2(int ij, int kl, double val) {
00027       val *= 0.5;
00028       gmata[ij] -= val*pmata[kl];
00029       gmata[kl] -= val*pmata[ij];
00030 
00031       gmatb[ij] -= val*pmatb[kl];
00032       gmatb[kl] -= val*pmatb[ij];
00033     }
00034     
00035     inline void cont3(int ij, int kl, double val) {
00036       gmata[ij] -= val*pmata[kl];
00037       gmata[kl] -= val*pmata[ij];
00038 
00039       gmatb[ij] -= val*pmatb[kl];
00040       gmatb[kl] -= val*pmatb[ij];
00041     }
00042     
00043     inline void cont4(int ij, int kl, double val) {
00044       cont1(ij,kl,val);
00045       cont2(ij,kl,val);
00046     }
00047     
00048     inline void cont5(int ij, int kl, double val) {
00049       cont1(ij,kl,val);
00050       cont3(ij,kl,val);
00051     }
00052 };
00053 
00054 class LocalUHFEnergyContribution {
00055   private:
00056     double * const pmata;
00057     double * const pmatb;
00058 
00059   public:
00060     double ec;
00061     double ex;
00062     
00063     LocalUHFEnergyContribution(double *a, double *b) : pmata(a), pmatb(b) {
00064       ec=ex=0;
00065     }
00066 
00067     ~LocalUHFEnergyContribution() {}
00068 
00069     void set_bound(double,double) {};
00070 
00071     inline void cont1(int ij, int kl, double val) {
00072       ec += val*(pmata[ij]+pmatb[ij])*(pmata[kl]+pmatb[kl]);
00073     }
00074     
00075     inline void cont2(int ij, int kl, double val) {
00076       ex -= 0.5*val*(pmata[ij]*pmata[kl]+pmatb[ij]*pmatb[kl]);
00077     }
00078     
00079     inline void cont3(int ij, int kl, double val) {
00080       ex -= val*(pmata[ij]*pmata[kl]+pmatb[ij]*pmatb[kl]);
00081     }
00082     
00083     inline void cont4(int ij, int kl, double val) {
00084       cont1(ij,kl,val);
00085       cont2(ij,kl,val);
00086     }
00087     
00088     inline void cont5(int ij, int kl, double val) {
00089       cont1(ij,kl,val);
00090       cont3(ij,kl,val);
00091     }
00092 };
00093 
00094 class LocalUHFGradContribution {
00095   private:
00096     double * const pmata;
00097     double * const pmatb;
00098 
00099   public:
00100     LocalUHFGradContribution(double *a, double *b) : pmata(a), pmatb(b) {}
00101     ~LocalUHFGradContribution() {}
00102 
00103     inline double cont1(int ij, int kl) {
00104       return (pmata[ij]*pmata[kl])+(pmatb[ij]*pmatb[kl]) +
00105              (pmata[ij]*pmatb[kl])+(pmatb[ij]*pmata[kl]);
00106     }
00107 
00108     inline double cont2(int ij, int kl) {
00109       return 2*((pmata[ij]*pmata[kl])+(pmatb[ij]*pmatb[kl]));
00110     }
00111 };
00112 
00113 }