ukstmpl.h
namespace sc {
class LocalUKSContribution {
private:
double * const gmata;
double * const gmatb;
double * const pmata;
double * const pmatb;
double a0;
public:
LocalUKSContribution(double *ga, double *pa, double *gb, double *pb,
double a) :
gmata(ga), gmatb(gb), pmata(pa), pmatb(pb), a0(a) {}
~LocalUKSContribution() {}
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 *= a0*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) {
val *= a0;
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 LocalUKSEnergyContribution {
private:
double * const pmata;
double * const pmatb;
double a0;
public:
double ec;
double ex;
LocalUKSEnergyContribution(double *a, double *b, double an) :
pmata(a), pmatb(b), a0(an) {
ec=ex=0;
}
~LocalUKSEnergyContribution() {}
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 -= a0*0.5*val*(pmata[ij]*pmata[kl]+pmatb[ij]*pmatb[kl]);
}
inline void cont3(int ij, int kl, double val) {
ex -= a0*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);
}
};
}