tchftmpl.h
00001
00002 namespace sc {
00003
00004 class LocalTCContribution {
00005 private:
00006 double * const gmata;
00007 double * const gmatb;
00008 double * const kmata;
00009 double * const kmatb;
00010
00011 double * const pmata;
00012 double * const pmatb;
00013 double * const opmata;
00014 double * const opmatb;
00015 public:
00016 LocalTCContribution(double *ga, double *pa, double *gb, double *pb,
00017 double *ka, double *opa, double *kb, double *opb) :
00018 gmata(ga), gmatb(gb), kmata(ka), kmatb(kb),
00019 pmata(pa), pmatb(pb), opmata(opa), opmatb(opb) {}
00020 ~LocalTCContribution() {}
00021
00022 void set_bound(double,double) {}
00023
00024 inline void cont1(int ij, int kl, double val) {
00025 gmata[ij] += val*pmata[kl];
00026 gmata[kl] += val*pmata[ij];
00027
00028 gmatb[ij] += val*pmatb[kl];
00029 gmatb[kl] += val*pmatb[ij];
00030 }
00031
00032 inline void cont2(int ij, int kl, double val) {
00033 val *= 0.25;
00034 gmata[ij] -= val*pmata[kl];
00035 gmata[kl] -= val*pmata[ij];
00036
00037 gmatb[ij] -= val*pmatb[kl];
00038 gmatb[kl] -= val*pmatb[ij];
00039
00040 kmata[ij] += val*opmata[kl];
00041 kmata[kl] += val*opmata[ij];
00042
00043 kmatb[ij] += val*opmatb[kl];
00044 kmatb[kl] += val*opmatb[ij];
00045 }
00046
00047 inline void cont3(int ij, int kl, double val) {
00048 val *= 0.5;
00049 gmata[ij] -= val*pmata[kl];
00050 gmata[kl] -= val*pmata[ij];
00051
00052 gmatb[ij] -= val*pmatb[kl];
00053 gmatb[kl] -= val*pmatb[ij];
00054
00055 kmata[ij] += val*opmata[kl];
00056 kmata[kl] += val*opmata[ij];
00057
00058 kmatb[ij] += val*opmatb[kl];
00059 kmatb[kl] += val*opmatb[ij];
00060 }
00061
00062 inline void cont4(int ij, int kl, double val) {
00063 gmata[ij] += 0.75*val*pmata[kl];
00064 gmata[kl] += 0.75*val*pmata[ij];
00065
00066 gmatb[ij] += 0.75*val*pmatb[kl];
00067 gmatb[kl] += 0.75*val*pmatb[ij];
00068
00069 kmata[ij] += 0.25*val*opmata[kl];
00070 kmata[kl] += 0.25*val*opmata[ij];
00071
00072 kmatb[ij] += 0.25*val*opmatb[kl];
00073 kmatb[kl] += 0.25*val*opmatb[ij];
00074 }
00075
00076 inline void cont5(int ij, int kl, double val) {
00077 val *= 0.5;
00078 gmata[ij] += val*pmata[kl];
00079 gmata[kl] += val*pmata[ij];
00080
00081 gmatb[ij] += val*pmatb[kl];
00082 gmatb[kl] += val*pmatb[ij];
00083
00084 kmata[ij] += val*opmata[kl];
00085 kmata[kl] += val*opmata[ij];
00086
00087 kmatb[ij] += val*opmatb[kl];
00088 kmatb[kl] += val*opmatb[ij];
00089 }
00090 };
00091
00092 class LocalTCEnergyContribution {
00093 private:
00094 double * const pmata;
00095 double * const pmatb;
00096 double * const opmata;
00097 double * const opmatb;
00098
00099 public:
00100 double eca;
00101 double exa;
00102 double ecb;
00103 double exb;
00104 double ecab;
00105 double exab;
00106
00107 LocalTCEnergyContribution(double *pa, double *pb, double *opa, double *opb) :
00108 pmata(pa), pmatb(pb), opmata(opa), opmatb(opb) {
00109 exa=eca=0;
00110 exb=ecb=0;
00111 exab=ecab=0;
00112 }
00113 ~LocalTCEnergyContribution() {}
00114
00115 void set_bound(double,double) {};
00116
00117 inline void cont1(int ij, int kl, double val) {
00118 eca += val*pmata[ij]*pmata[kl];
00119 ecb += val*pmatb[ij]*pmatb[kl];
00120 ecab += val*(pmata[ij]*pmatb[kl]-pmatb[ij]*pmata[kl]);
00121 }
00122
00123 inline void cont2(int ij, int kl, double val) {
00124 exa -= 0.25*val*pmata[ij]*pmata[kl];
00125 exb -= 0.25*val*pmatb[ij]*pmatb[kl];
00126 exab -= 0.25*val*(pmata[ij]*pmatb[kl]-pmatb[ij]*pmata[kl]);
00127 }
00128
00129 inline void cont3(int ij, int kl, double val) {
00130 exa -= 0.5*val*pmata[ij]*pmata[kl];
00131 exb -= 0.5*val*pmatb[ij]*pmatb[kl];
00132 exab -= 0.5*val*(pmata[ij]*pmatb[kl]-pmatb[ij]*pmata[kl]);
00133 }
00134
00135 inline void cont4(int ij, int kl, double val) {
00136 eca += val*pmata[ij]*pmata[kl];
00137 ecb += val*pmatb[ij]*pmatb[kl];
00138 ecab += val*(pmata[ij]*pmatb[kl]-pmatb[ij]*pmata[kl]);
00139
00140 exa -= 0.25*val*pmata[ij]*pmata[kl];
00141 exb -= 0.25*val*pmatb[ij]*pmatb[kl];
00142 exab -= 0.25*val*(pmata[ij]*pmatb[kl]-pmatb[ij]*pmata[kl]);
00143 }
00144
00145 inline void cont5(int ij, int kl, double val) {
00146 eca += val*pmata[ij]*pmata[kl];
00147 ecb += val*pmatb[ij]*pmatb[kl];
00148 ecab += val*(pmata[ij]*pmatb[kl]-pmatb[ij]*pmata[kl]);
00149
00150 exa -= 0.5*val*pmata[ij]*pmata[kl];
00151 exb -= 0.5*val*pmatb[ij]*pmatb[kl];
00152 exab -= 0.5*val*(pmata[ij]*pmatb[kl]-pmatb[ij]*pmata[kl]);
00153 }
00154 };
00155
00156 class LocalTCGradContribution {
00157 private:
00158 double * const pmat;
00159 double * const pmata;
00160 double * const pmatb;
00161 double c1sq;
00162 double c2sq;
00163 double c1c2;
00164
00165 public:
00166 LocalTCGradContribution(double *p, double *pa, double *pb,
00167 double c1, double c2) :
00168 pmat(p), pmata(pa), pmatb(pb)
00169 {
00170 c1sq = c1*c1;
00171 c2sq = c2*c2;
00172 c1c2 = c1*c2;
00173 }
00174 ~LocalTCGradContribution() {}
00175
00176 inline double cont1(int ij, int kl) {
00177 return pmat[ij]*pmat[kl] +
00178 c1sq*(pmata[ij]*pmat[kl] + pmat[ij]*pmata[kl]) +
00179 c2sq*(pmatb[ij]*pmat[kl] + pmat[ij]*pmatb[kl]) +
00180 0.5*c1sq*pmata[ij]*pmata[kl] +
00181 0.5*c2sq*pmatb[ij]*pmatb[kl];
00182 }
00183
00184 inline double cont2(int ij, int kl) {
00185 return pmat[ij]*pmat[kl] +
00186 c1sq*(pmata[ij]*pmat[kl] + pmat[ij]*pmata[kl]) +
00187 c2sq*(pmatb[ij]*pmat[kl] + pmat[ij]*pmatb[kl]) -
00188 c1c2*(pmata[ij]*pmatb[kl] + pmatb[ij]*pmata[kl]);
00189 }
00190 };
00191
00192 }
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