/dports/science/lammps/lammps-stable_29Sep2021/src/OPENMP/ |
H A D | angle_fourier_simple_omp.cpp | 91 double delx1, dely1, delz1, delx2, dely2, delz2; in eval() local 120 dely2 = x[i3].y - x[i2].y; in eval() 123 rsq2 = delx2 * delx2 + dely2 * dely2 + delz2 * delz2; in eval() 128 c = delx1 * delx2 + dely1 * dely2 + delz1 * delz2; in eval() 164 f1[1] = a11 * dely1 + a12 * dely2; in eval() 167 f3[1] = a22 * dely2 + a12 * dely1; in eval() 192 delx2, dely2, delz2, thr); in eval()
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H A D | angle_cosine_periodic_omp.cpp | 87 double delx1,dely1,delz1,delx2,dely2,delz2; in eval() local 116 dely2 = x[i3].y - x[i2].y; in eval() 119 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in eval() 124 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in eval() 172 f1[1] = a11*dely1 + a12*dely2; in eval() 175 f3[1] = a22*dely2 + a12*dely1; in eval() 199 delx1,dely1,delz1,delx2,dely2,delz2,thr); in eval()
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H A D | angle_quartic_omp.cpp | 85 double delx1,dely1,delz1,delx2,dely2,delz2; in eval() local 114 dely2 = x[i3].y - x[i2].y; in eval() 117 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in eval() 122 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in eval() 150 f1[1] = a11*dely1 + a12*dely2; in eval() 153 f3[1] = a22*dely2 + a12*dely1; in eval() 177 delx1,dely1,delz1,delx2,dely2,delz2,thr); in eval()
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H A D | angle_charmm_omp.cpp | 85 double delx1,dely1,delz1,delx2,dely2,delz2; in eval() local 115 dely2 = x[i3].y - x[i2].y; in eval() 118 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in eval() 142 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in eval() 165 f1[1] = a11*dely1 + a12*dely2 - delyUB*forceUB; in eval() 169 f3[1] = a22*dely2 + a12*dely1 + delyUB*forceUB; in eval() 193 delx1,dely1,delz1,delx2,dely2,delz2,thr); in eval()
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H A D | angle_sdk_omp.cpp | 87 double delx1,dely1,delz1,delx2,dely2,delz2,delx3,dely3,delz3; in eval() local 116 dely2 = x[i3].y - x[i2].y; in eval() 119 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in eval() 124 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in eval() 196 f1[1] = a11*dely1 + a12*dely2; in eval() 199 f3[1] = a22*dely2 + a12*dely1; in eval() 224 delx1,dely1,delz1,delx2,dely2,delz2,thr); in eval()
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/dports/science/lammps/lammps-stable_29Sep2021/src/MOFFF/ |
H A D | angle_cosine_buck6d.cpp | 60 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local 106 dely2 = x[i3][1] - x[i2][1]; in compute() 109 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in compute() 114 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in compute() 200 f1[1] = a11*dely1 + a12*dely2; in compute() 203 f3[1] = a22*dely2 + a12*dely1; in compute() 227 delx1,dely1,delz1,delx2,dely2,delz2); in compute() 372 double dely2 = x[i3][1] - x[i2][1]; in single() local 374 domain->minimum_image(delx2,dely2,delz2); in single() 375 double r2 = sqrt(delx2*delx2 + dely2*dely2 + delz2*delz2); in single() [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/src/CG-SDK/ |
H A D | angle_sdk.cpp | 67 double delx1,dely1,delz1,delx2,dely2,delz2,delx3,dely3,delz3; in compute() local 100 dely2 = x[i3][1] - x[i2][1]; in compute() 103 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in compute() 108 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in compute() 183 f1[1] = a11*dely1 + a12*dely2; in compute() 186 f3[1] = a22*dely2 + a12*dely1; in compute() 211 delx1,dely1,delz1,delx2,dely2,delz2); in compute() 453 double dely2 = x[i3][1] - x[i2][1]; in single() local 455 domain->minimum_image(delx2,dely2,delz2); in single() 456 double r2 = sqrt(delx2*delx2 + dely2*dely2 + delz2*delz2); in single() [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/src/KOKKOS/ |
H A D | angle_cosine_kokkos.cpp | 165 const F_FLOAT dely2 = x(i3,1) - x(i2,1); in operator ()() local 168 const F_FLOAT rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in operator ()() 173 F_FLOAT c = delx1*delx2 + dely1*dely2 + delz1*delz2; in operator ()() 190 f1[1] = a11*dely1 + a12*dely2; in operator ()() 193 f3[1] = a22*dely2 + a12*dely1; in operator ()() 217 delx1,dely1,delz1,delx2,dely2,delz2); in operator ()() 283 const F_FLOAT &delx2, const F_FLOAT &dely2, const F_FLOAT &delz2) const in ev_tally() argument 314 v[1] = dely1*f1[1] + dely2*f3[1]; in ev_tally() 318 v[5] = dely1*f1[2] + dely2*f3[2]; in ev_tally()
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H A D | angle_harmonic_kokkos.cpp | 166 const F_FLOAT dely2 = x(i3,1) - x(i2,1); in operator ()() local 169 const F_FLOAT rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in operator ()() 174 F_FLOAT c = delx1*delx2 + dely1*dely2 + delz1*delz2; in operator ()() 199 f1[1] = a11*dely1 + a12*dely2; in operator ()() 202 f3[1] = a22*dely2 + a12*dely1; in operator ()() 226 delx1,dely1,delz1,delx2,dely2,delz2); in operator ()() 301 const F_FLOAT &delx2, const F_FLOAT &dely2, const F_FLOAT &delz2) const in ev_tally() argument 332 v[1] = dely1*f1[1] + dely2*f3[1]; in ev_tally() 336 v[5] = dely1*f1[2] + dely2*f3[2]; in ev_tally()
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H A D | angle_class2_kokkos.cpp | 182 const F_FLOAT dely2 = x(i3,1) - x(i2,1); in operator ()() local 185 const F_FLOAT rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in operator ()() 190 F_FLOAT c = delx1*delx2 + dely1*dely2 + delz1*delz2; in operator ()() 216 f1[1] = a11*dely1 + a12*dely2; in operator ()() 219 f3[1] = a22*dely2 + a12*dely1; in operator ()() 237 f3[1] -= dely2*tk1/r2; in operator ()() 254 const F_FLOAT vy11 = (aa11 * dely1) + (aa12 * dely2); in operator ()() 255 const F_FLOAT vy12 = (aa21 * dely1) + (aa22 * dely2); in operator ()() 277 f3[1] -= vy21 + b2*dely2 + vy22; in operator ()() 525 v[1] = dely1*f1[1] + dely2*f3[1]; in ev_tally() [all …]
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H A D | angle_charmm_kokkos.cpp | 161 const F_FLOAT dely2 = x(i3,1) - x(i2,1); in operator ()() local 164 const F_FLOAT rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in operator ()() 189 F_FLOAT c = delx1*delx2 + dely1*dely2 + delz1*delz2; in operator ()() 213 f1[1] = a11*dely1 + a12*dely2 - delyUB*forceUB; in operator ()() 217 f3[1] = a22*dely2 + a12*dely1 + delyUB*forceUB; in operator ()() 241 delx1,dely1,delz1,delx2,dely2,delz2); in operator ()() 347 const F_FLOAT &delx2, const F_FLOAT &dely2, const F_FLOAT &delz2) const in ev_tally() argument 374 v[1] = dely1*f1[1] + dely2*f3[1]; in ev_tally() 378 v[5] = dely1*f1[2] + dely2*f3[2]; in ev_tally()
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H A D | pair_tersoff_kokkos.cpp | 422 const F_FLOAT dely2 = ytmp - x(k,1); in operator ()() local 424 const F_FLOAT rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in operator ()() 465 const F_FLOAT rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in operator ()() 590 dely2 = ytmp - x(k,1); in operator ()() 592 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in operator ()() 628 dely2 = ytmp - x(k,1); in operator ()() 630 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in operator ()() 714 dely2 = x(j,1) - x(k,1); in operator ()() 716 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in operator ()() 754 dely2 = x(j,1) - x(k,1); in operator ()() [all …]
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H A D | pair_tersoff_mod_kokkos.cpp | 422 const F_FLOAT dely2 = ytmp - x(k,1); in operator ()() local 424 const F_FLOAT rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in operator ()() 465 const F_FLOAT rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in operator ()() 590 dely2 = ytmp - x(k,1); in operator ()() 592 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in operator ()() 628 dely2 = ytmp - x(k,1); in operator ()() 630 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in operator ()() 714 dely2 = x(j,1) - x(k,1); in operator ()() 716 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in operator ()() 754 dely2 = x(j,1) - x(k,1); in operator ()() [all …]
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H A D | pair_tersoff_zbl_kokkos.cpp | 466 const F_FLOAT dely2 = ytmp - x(k,1); in operator ()() local 468 const F_FLOAT rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in operator ()() 509 const F_FLOAT rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in operator ()() 664 dely2 = ytmp - x(k,1); in operator ()() 666 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in operator ()() 702 dely2 = ytmp - x(k,1); in operator ()() 704 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in operator ()() 788 dely2 = x(j,1) - x(k,1); in operator ()() 790 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in operator ()() 828 dely2 = x(j,1) - x(k,1); in operator ()() [all …]
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H A D | angle_cosine_kokkos.h | 60 const F_FLOAT &delx2, const F_FLOAT &dely2, const F_FLOAT &delz2) const;
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H A D | angle_harmonic_kokkos.h | 60 const F_FLOAT &delx2, const F_FLOAT &dely2, const F_FLOAT &delz2) const;
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/dports/science/lammps/lammps-stable_29Sep2021/src/INTEL/ |
H A D | angle_harmonic_intel.cpp | 192 const flt_t dely2 = x[i3].y - x[i2].y; local 195 const flt_t rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 200 flt_t c = delx1*delx2 + dely1*dely2 + delz1*delz2; 226 const flt_t f1y = a11*dely1 + a12*dely2; 230 const flt_t f3y = a22*dely2 + a12*dely1; 266 delz1, delx2, dely2, delz2, seangle, f, 272 delz1, delx2, dely2, delz2, oeangle, f,
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H A D | angle_charmm_intel.cpp | 192 const flt_t dely2 = x[i3].y - x[i2].y; local 195 const flt_t rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 221 flt_t c = delx1*delx2 + dely1*dely2 + delz1*delz2; 244 const flt_t f1y = a11*dely1 + a12*dely2 - delyUB*forceUB; 248 const flt_t f3y = a22*dely2 + a12*dely1 + delyUB*forceUB; 284 dely1, delz1, delx2, dely2, delz2, seangle, 290 dely1, delz1, delx2, dely2, delz2, oeangle,
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/dports/science/lammps/lammps-stable_29Sep2021/src/MOLECULE/ |
H A D | angle_table.cpp | 74 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local 106 dely2 = x[i3][1] - x[i2][1]; in compute() 109 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in compute() 114 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in compute() 137 f1[1] = a11*dely1 + a12*dely2; in compute() 140 f3[1] = a22*dely2 + a12*dely1; in compute() 164 delx1,dely1,delz1,delx2,dely2,delz2); in compute() 335 double dely2 = x[i3][1] - x[i2][1]; in single() local 337 domain->minimum_image(delx2,dely2,delz2); in single() 338 double r2 = sqrt(delx2*delx2 + dely2*dely2 + delz2*delz2); in single() [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/src/ |
H A D | compute_angle_local.cpp | 199 double delx1,dely1,delz1,delx2,dely2,delz2; in compute_angles() local 270 dely2 = x[atom3][1] - x[atom2][1]; in compute_angles() 272 domain->minimum_image(delx2,dely2,delz2); in compute_angles() 274 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in compute_angles() 280 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in compute_angles()
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H A D | angle.cpp | 185 double delx2, double dely2, double delz2) in ev_tally() argument 209 v[1] = dely1*f1[1] + dely2*f3[1]; in ev_tally() 213 v[5] = dely1*f1[2] + dely2*f3[2]; in ev_tally() 293 a1[1] = THIRD*(2*dely1-dely2); in ev_tally() 312 a2[1] = THIRD*(-dely1-dely2); in ev_tally() 334 a3[1] = THIRD*(-dely1+2*dely2); in ev_tally()
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H A D | fix_restrain.cpp | 407 double delx1,dely1,delz1,delx2,dely2,delz2; in restrain_angle() local 456 dely2 = x[i3][1] - x[i2][1]; in restrain_angle() 458 domain->minimum_image(delx2,dely2,delz2); in restrain_angle() 460 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in restrain_angle() 465 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in restrain_angle() 489 f1[1] = a11*dely1 + a12*dely2; in restrain_angle() 492 f3[1] = a22*dely2 + a12*dely1; in restrain_angle()
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/dports/science/lammps/lammps-stable_29Sep2021/unittest/force-styles/ |
H A D | test_bond_style.cpp | 812 double dely2 = x[idx4][1] - x[idx3][1]; in TEST() local 814 double rsq2 = delx2 * delx2 + dely2 * dely2 + delz2 * delz2; in TEST() 833 EXPECT_FP_LE_WITH_EPS(f[idx4][1], fsingle * dely2, epsilon); in TEST() 852 dely2 = x[idx4][1] - x[idx3][1]; in TEST() 854 rsq2 = delx2 * delx2 + dely2 * dely2 + delz2 * delz2; in TEST() 871 EXPECT_FP_LE_WITH_EPS(f[idx4][1], fsingle * dely2, epsilon); in TEST() 890 dely2 = x[idx4][1] - x[idx3][1]; in TEST() 892 rsq2 = delx2 * delx2 + dely2 * dely2 + delz2 * delz2; in TEST() 909 EXPECT_FP_LE_WITH_EPS(f[idx4][1], fsingle * dely2, epsilon); in TEST() 928 dely2 = x[idx4][1] - x[idx3][1]; in TEST() [all …]
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/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/ |
H A D | angle.cpp | 164 double delx2, double dely2, double delz2) in ev_tally() argument 188 v[1] = dely1*f1[1] + dely2*f3[1]; in ev_tally() 192 v[5] = dely1*f1[2] + dely2*f3[2]; in ev_tally()
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/dports/science/lammps/lammps-stable_29Sep2021/src/KSPACE/ |
H A D | pppm_tip4p.cpp | 570 double dely2 = xh2[1] - xo[1]; in find_M() local 574 xm[1] = xo[1] + alpha * 0.5 * (dely1 + dely2); in find_M() 593 double dely2 = x[iH2][1] - x[i][1]; in find_M() local 597 xM[1] = x[i][1] + alpha * 0.5 * (dely1 + dely2); in find_M()
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