[0b990d] | 1 |
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| 2 | namespace sc {
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| 3 |
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| 4 | class LocalTCContribution {
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| 5 | private:
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| 6 | double * const gmata;
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| 7 | double * const gmatb;
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| 8 | double * const kmata;
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| 9 | double * const kmatb;
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| 10 |
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| 11 | double * const pmata;
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| 12 | double * const pmatb;
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| 13 | double * const opmata;
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| 14 | double * const opmatb;
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| 15 | public:
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| 16 | LocalTCContribution(double *ga, double *pa, double *gb, double *pb,
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| 17 | double *ka, double *opa, double *kb, double *opb) :
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| 18 | gmata(ga), gmatb(gb), kmata(ka), kmatb(kb),
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| 19 | pmata(pa), pmatb(pb), opmata(opa), opmatb(opb) {}
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| 20 | ~LocalTCContribution() {}
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| 21 |
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| 22 | void set_bound(double,double) {}
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| 23 |
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| 24 | inline void cont1(int ij, int kl, double val) {
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| 25 | gmata[ij] += val*pmata[kl];
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| 26 | gmata[kl] += val*pmata[ij];
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| 27 |
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| 28 | gmatb[ij] += val*pmatb[kl];
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| 29 | gmatb[kl] += val*pmatb[ij];
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| 30 | }
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| 31 |
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| 32 | inline void cont2(int ij, int kl, double val) {
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| 33 | val *= 0.25;
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| 34 | gmata[ij] -= val*pmata[kl];
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| 35 | gmata[kl] -= val*pmata[ij];
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| 36 |
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| 37 | gmatb[ij] -= val*pmatb[kl];
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| 38 | gmatb[kl] -= val*pmatb[ij];
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| 39 |
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| 40 | kmata[ij] += val*opmata[kl];
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| 41 | kmata[kl] += val*opmata[ij];
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| 42 |
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| 43 | kmatb[ij] += val*opmatb[kl];
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| 44 | kmatb[kl] += val*opmatb[ij];
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| 45 | }
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| 46 |
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| 47 | inline void cont3(int ij, int kl, double val) {
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| 48 | val *= 0.5;
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| 49 | gmata[ij] -= val*pmata[kl];
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| 50 | gmata[kl] -= val*pmata[ij];
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| 51 |
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| 52 | gmatb[ij] -= val*pmatb[kl];
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| 53 | gmatb[kl] -= val*pmatb[ij];
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| 54 |
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| 55 | kmata[ij] += val*opmata[kl];
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| 56 | kmata[kl] += val*opmata[ij];
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| 57 |
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| 58 | kmatb[ij] += val*opmatb[kl];
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| 59 | kmatb[kl] += val*opmatb[ij];
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| 60 | }
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| 61 |
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| 62 | inline void cont4(int ij, int kl, double val) {
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| 63 | gmata[ij] += 0.75*val*pmata[kl];
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| 64 | gmata[kl] += 0.75*val*pmata[ij];
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| 65 |
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| 66 | gmatb[ij] += 0.75*val*pmatb[kl];
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| 67 | gmatb[kl] += 0.75*val*pmatb[ij];
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| 68 |
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| 69 | kmata[ij] += 0.25*val*opmata[kl];
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| 70 | kmata[kl] += 0.25*val*opmata[ij];
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| 71 |
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| 72 | kmatb[ij] += 0.25*val*opmatb[kl];
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| 73 | kmatb[kl] += 0.25*val*opmatb[ij];
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| 74 | }
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| 75 |
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| 76 | inline void cont5(int ij, int kl, double val) {
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| 77 | val *= 0.5;
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| 78 | gmata[ij] += val*pmata[kl];
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| 79 | gmata[kl] += val*pmata[ij];
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| 80 |
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| 81 | gmatb[ij] += val*pmatb[kl];
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| 82 | gmatb[kl] += val*pmatb[ij];
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| 83 |
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| 84 | kmata[ij] += val*opmata[kl];
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| 85 | kmata[kl] += val*opmata[ij];
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| 86 |
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| 87 | kmatb[ij] += val*opmatb[kl];
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| 88 | kmatb[kl] += val*opmatb[ij];
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| 89 | }
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| 90 | };
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| 91 |
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| 92 | class LocalTCEnergyContribution {
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| 93 | private:
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| 94 | double * const pmata;
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| 95 | double * const pmatb;
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| 96 | double * const opmata;
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| 97 | double * const opmatb;
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| 98 |
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| 99 | public:
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| 100 | double eca;
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| 101 | double exa;
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| 102 | double ecb;
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| 103 | double exb;
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| 104 | double ecab;
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| 105 | double exab;
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| 106 |
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| 107 | LocalTCEnergyContribution(double *pa, double *pb, double *opa, double *opb) :
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| 108 | pmata(pa), pmatb(pb), opmata(opa), opmatb(opb) {
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| 109 | exa=eca=0;
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| 110 | exb=ecb=0;
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| 111 | exab=ecab=0;
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| 112 | }
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| 113 | ~LocalTCEnergyContribution() {}
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| 114 |
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| 115 | void set_bound(double,double) {};
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| 116 |
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| 117 | inline void cont1(int ij, int kl, double val) {
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| 118 | eca += val*pmata[ij]*pmata[kl];
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| 119 | ecb += val*pmatb[ij]*pmatb[kl];
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| 120 | ecab += val*(pmata[ij]*pmatb[kl]-pmatb[ij]*pmata[kl]);
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| 121 | }
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| 122 |
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| 123 | inline void cont2(int ij, int kl, double val) {
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| 124 | exa -= 0.25*val*pmata[ij]*pmata[kl];
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| 125 | exb -= 0.25*val*pmatb[ij]*pmatb[kl];
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| 126 | exab -= 0.25*val*(pmata[ij]*pmatb[kl]-pmatb[ij]*pmata[kl]);
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| 127 | }
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| 128 |
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| 129 | inline void cont3(int ij, int kl, double val) {
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| 130 | exa -= 0.5*val*pmata[ij]*pmata[kl];
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| 131 | exb -= 0.5*val*pmatb[ij]*pmatb[kl];
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| 132 | exab -= 0.5*val*(pmata[ij]*pmatb[kl]-pmatb[ij]*pmata[kl]);
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| 133 | }
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| 134 |
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| 135 | inline void cont4(int ij, int kl, double val) {
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| 136 | eca += val*pmata[ij]*pmata[kl];
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| 137 | ecb += val*pmatb[ij]*pmatb[kl];
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| 138 | ecab += val*(pmata[ij]*pmatb[kl]-pmatb[ij]*pmata[kl]);
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| 139 |
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| 140 | exa -= 0.25*val*pmata[ij]*pmata[kl];
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| 141 | exb -= 0.25*val*pmatb[ij]*pmatb[kl];
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| 142 | exab -= 0.25*val*(pmata[ij]*pmatb[kl]-pmatb[ij]*pmata[kl]);
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| 143 | }
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| 144 |
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| 145 | inline void cont5(int ij, int kl, double val) {
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| 146 | eca += val*pmata[ij]*pmata[kl];
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| 147 | ecb += val*pmatb[ij]*pmatb[kl];
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| 148 | ecab += val*(pmata[ij]*pmatb[kl]-pmatb[ij]*pmata[kl]);
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| 149 |
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| 150 | exa -= 0.5*val*pmata[ij]*pmata[kl];
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| 151 | exb -= 0.5*val*pmatb[ij]*pmatb[kl];
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| 152 | exab -= 0.5*val*(pmata[ij]*pmatb[kl]-pmatb[ij]*pmata[kl]);
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| 153 | }
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| 154 | };
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| 155 |
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| 156 | class LocalTCGradContribution {
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| 157 | private:
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| 158 | double * const pmat;
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| 159 | double * const pmata;
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| 160 | double * const pmatb;
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| 161 | double c1sq;
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| 162 | double c2sq;
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| 163 | double c1c2;
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| 164 |
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| 165 | public:
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| 166 | LocalTCGradContribution(double *p, double *pa, double *pb,
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| 167 | double c1, double c2) :
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| 168 | pmat(p), pmata(pa), pmatb(pb)
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| 169 | {
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| 170 | c1sq = c1*c1;
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| 171 | c2sq = c2*c2;
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| 172 | c1c2 = c1*c2;
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| 173 | }
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| 174 | ~LocalTCGradContribution() {}
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| 175 |
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| 176 | inline double cont1(int ij, int kl) {
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| 177 | return pmat[ij]*pmat[kl] +
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| 178 | c1sq*(pmata[ij]*pmat[kl] + pmat[ij]*pmata[kl]) +
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| 179 | c2sq*(pmatb[ij]*pmat[kl] + pmat[ij]*pmatb[kl]) +
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| 180 | 0.5*c1sq*pmata[ij]*pmata[kl] +
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| 181 | 0.5*c2sq*pmatb[ij]*pmatb[kl];
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| 182 | }
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| 183 |
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| 184 | inline double cont2(int ij, int kl) {
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| 185 | return pmat[ij]*pmat[kl] +
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| 186 | c1sq*(pmata[ij]*pmat[kl] + pmat[ij]*pmata[kl]) +
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| 187 | c2sq*(pmatb[ij]*pmat[kl] + pmat[ij]*pmatb[kl]) -
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| 188 | c1c2*(pmata[ij]*pmatb[kl] + pmatb[ij]*pmata[kl]);
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| 189 | }
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| 190 | };
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| 191 |
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| 192 | }
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