MPQC 2.3.1

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hsoshftmpl.h

    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 };