uhftmpl.h
namespace sc {
class LocalUHFContribution {
private:
double * const gmata;
double * const gmatb;
double * const pmata;
double * const pmatb;
public:
LocalUHFContribution(double *ga, double *pa, double *gb, double *pb) :
gmata(ga), gmatb(gb), pmata(pa), pmatb(pb) {}
~LocalUHFContribution() {}
void set_bound(double,double) {};
inline void cont1(int ij, int kl, double val) {
gmata[ij] += val*(pmata[kl]+pmatb[kl]);
gmata[kl] += val*(pmata[ij]+pmatb[ij]);
gmatb[ij] += val*(pmata[kl]+pmatb[kl]);
gmatb[kl] += val*(pmata[ij]+pmatb[ij]);
}
inline void cont2(int ij, int kl, double val) {
val *= 0.5;
gmata[ij] -= val*pmata[kl];
gmata[kl] -= val*pmata[ij];
gmatb[ij] -= val*pmatb[kl];
gmatb[kl] -= val*pmatb[ij];
}
inline void cont3(int ij, int kl, double val) {
gmata[ij] -= val*pmata[kl];
gmata[kl] -= val*pmata[ij];
gmatb[ij] -= val*pmatb[kl];
gmatb[kl] -= val*pmatb[ij];
}
inline void cont4(int ij, int kl, double val) {
cont1(ij,kl,val);
cont2(ij,kl,val);
}
inline void cont5(int ij, int kl, double val) {
cont1(ij,kl,val);
cont3(ij,kl,val);
}
};
class LocalUHFEnergyContribution {
private:
double * const pmata;
double * const pmatb;
public:
double ec;
double ex;
LocalUHFEnergyContribution(double *a, double *b) : pmata(a), pmatb(b) {
ec=ex=0;
}
~LocalUHFEnergyContribution() {}
void set_bound(double,double) {};
inline void cont1(int ij, int kl, double val) {
ec += val*(pmata[ij]+pmatb[ij])*(pmata[kl]+pmatb[kl]);
}
inline void cont2(int ij, int kl, double val) {
ex -= 0.5*val*(pmata[ij]*pmata[kl]+pmatb[ij]*pmatb[kl]);
}
inline void cont3(int ij, int kl, double val) {
ex -= val*(pmata[ij]*pmata[kl]+pmatb[ij]*pmatb[kl]);
}
inline void cont4(int ij, int kl, double val) {
cont1(ij,kl,val);
cont2(ij,kl,val);
}
inline void cont5(int ij, int kl, double val) {
cont1(ij,kl,val);
cont3(ij,kl,val);
}
};
class LocalUHFGradContribution {
private:
double * const pmata;
double * const pmatb;
public:
LocalUHFGradContribution(double *a, double *b) : pmata(a), pmatb(b) {}
~LocalUHFGradContribution() {}
inline double cont1(int ij, int kl) {
return (pmata[ij]*pmata[kl])+(pmatb[ij]*pmatb[kl]) +
(pmata[ij]*pmatb[kl])+(pmatb[ij]*pmata[kl]);
}
inline double cont2(int ij, int kl) {
return 2*((pmata[ij]*pmata[kl])+(pmatb[ij]*pmatb[kl]));
}
};
}