MPQC 2.3.1

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clhftmpl.h

    00001
    00002 #include <scconfig.h>
    00003 #include <util/misc/exenv.h>
    00004
    00005 #undef SCF_CHECK_BOUNDS
    00006
    00007 #ifdef SCF_CHECK_BOUNDS
    00008 #define CHECK(ival,pval,ij,kl,con) check(ival,pval,ij,kl,con)
    00009 #else
    00010 #define CHECK(ival,pval,ij,kl,con)
    00011 #endif
    00012
    00013 namespace sc {
    00014
    00015 class LocalCLHFContribution {
    00016   private:
    00017     double * const restrictxx gmat;
    00018     double * const restrictxx pmat;
    00019
    00020     double ibound_;
    00021     double pbound_;
    00022
    00023   public:
    00024     LocalCLHFContribution(double *g, double *p) : gmat(g), pmat(p) {}
    00025     ~LocalCLHFContribution() {}
    00026
    00027     void set_bound(double i, double p) { ibound_ = i; pbound_ = p; }
    00028     void check(double ival, double pval, int ij, int kl, const char *contrib)
    00029         {
    00030           int bad = 0;
    00031           if ( 1.000001 * ibound_ < (ival > 0 ? ival : -ival)) {
    00032               ExEnv::errn() << "BAD INTEGRAL BOUND" << std::endl;
    00033               ExEnv::errn() << " bound = " << ibound_ << std::endl;
    00034               ExEnv::errn() << " value = " << ival << std::endl;
    00035               bad = 1;
    00036             }
    00037           if ( 1.000001 * pbound_ < (pval > 0 ? pval : -pval)) {
    00038               ExEnv::errn() << "BAD DENSITY BOUND" << std::endl;
    00039               ExEnv::errn() << " bound = " << pbound_ << std::endl;
    00040               ExEnv::errn() << " value = " << pval << std::endl;
    00041               bad = 1;
    00042             }
    00043           if (bad) {
    00044               ExEnv::errn() << " ij    = " << ij << std::endl;
    00045               ExEnv::errn() << " kl    = " << kl << std::endl;
    00046               ExEnv::errn() << " cont  = " << contrib << std::endl;
    00047               abort();
    00048             }
    00049         }
    00050
    00051     inline void cont1(int ij, int kl, double val) {
    00052       gmat[ij] += val*pmat[kl]; CHECK(val,pmat[kl],ij,kl,"cont1a");
    00053       gmat[kl] += val*pmat[ij]; CHECK(val,pmat[ij],ij,kl,"cont1b");
    00054     }
    00055
    00056     inline void cont2(int ij, int kl, double val) {
    00057       val *= -0.25;
    00058       gmat[ij] += val*pmat[kl]; CHECK(4*val,0.25*pmat[kl],ij,kl,"cont2a");
    00059       gmat[kl] += val*pmat[ij]; CHECK(4*val,0.25*pmat[ij],ij,kl,"cont2b");
    00060     }
    00061
    00062     inline void cont3(int ij, int kl, double val) {
    00063       val *= -0.5;
    00064       gmat[ij] += val*pmat[kl]; CHECK(2*val,0.5*pmat[kl],ij,kl,"cont3a");
    00065       gmat[kl] += val*pmat[ij]; CHECK(2*val,0.5*pmat[ij],ij,kl,"cont3b");
    00066     }
    00067
    00068     inline void cont4(int ij, int kl, double val) {
    00069       val *= 0.75;
    00070       gmat[ij] += val*pmat[kl]; CHECK(4./3.*val,0.75*pmat[kl],ij,kl,"cont4a");
    00071       gmat[kl] += val*pmat[ij]; CHECK(4./3.*val,0.75*pmat[ij],ij,kl,"cont4b");
    00072     }
    00073
    00074     inline void cont5(int ij, int kl, double val) {
    00075       val *= 0.5;
    00076       gmat[ij] += val*pmat[kl]; CHECK(2*val,0.5*pmat[kl],ij,kl,"cont5a");
    00077       gmat[kl] += val*pmat[ij]; CHECK(2*val,0.5*pmat[ij],ij,kl,"cont5b");
    00078     }
    00079 };
    00080
    00081 class LocalCLHFEnergyContribution {
    00082   private:
    00083     double * const pmat;
    00084
    00085   public:
    00086     double ec;
    00087     double ex;
    00088
    00089     void set_bound(double,double) {}
    00090
    00091     LocalCLHFEnergyContribution(double *p) : pmat(p) {
    00092       ec=ex=0;
    00093     }
    00094     ~LocalCLHFEnergyContribution() {}
    00095
    00096     inline void cont1(int ij, int kl, double val) {
    00097       ec += val*pmat[ij]*pmat[kl];
    00098     }
    00099
    00100     inline void cont2(int ij, int kl, double val) {
    00101       ex -= 0.25*val*pmat[ij]*pmat[kl];
    00102     }
    00103
    00104     inline void cont3(int ij, int kl, double val) {
    00105       ex -= 0.5*val*pmat[ij]*pmat[kl];
    00106     }
    00107
    00108     inline void cont4(int ij, int kl, double val) {
    00109       ec += val*pmat[ij]*pmat[kl];
    00110       ex -= 0.25*val*pmat[ij]*pmat[kl];
    00111     }
    00112
    00113     inline void cont5(int ij, int kl, double val) {
    00114       ec += val*pmat[ij]*pmat[kl];
    00115       ex -= 0.5*val*pmat[ij]*pmat[kl];
    00116     }
    00117 };
    00118
    00119 class LocalCLHFGradContribution {
    00120   private:
    00121     double * const pmat;
    00122
    00123   public:
    00124     LocalCLHFGradContribution(double *p) : pmat(p) {}
    00125     ~LocalCLHFGradContribution() {}
    00126
    00127     inline double cont1(int ij, int kl) {
    00128       return pmat[ij]*pmat[kl];
    00129     }
    00130
    00131     inline double cont2(int ij, int kl) {
    00132       return pmat[ij]*pmat[kl];
    00133     }
    00134 };
    00135
    00136 }