/dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-MOLECULE/ |
H A D | angle_cosine_delta.cpp | 39 double delx1,dely1,delz1,delx2,dely2,delz2,theta,dtheta,dcostheta,tk; in compute() local 61 delx1 = x[i1][0] - x[i2][0]; in compute() 65 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute() 79 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in compute() 116 f1[0] = (a11*delx1 + a12*delx2)*c0 + (b11*delx1 + b12*delx2)*s0; in compute() 119 f3[0] = (a22*delx2 + a12*delx1)*c0 + (b22*delx2 + b12*delx1)*s0; in compute() 144 delx1,dely1,delz1,delx2,dely2,delz2); in compute() 154 double delx1 = x[i1][0] - x[i2][0]; in single() local 157 domain->minimum_image(delx1,dely1,delz1); in single() 158 double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1); in single() [all …]
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H A D | angle_cosine_shift.cpp | 62 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local 84 delx1 = x[i1][0] - x[i2][0]; in compute() 88 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute() 101 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in compute() 121 f1[0] = a11*delx1 + a12*delx2; in compute() 124 f3[0] = a22*delx2 + a12*delx1; in compute() 149 delx1,dely1,delz1,delx2,dely2,delz2); in compute() 258 double delx1 = x[i1][0] - x[i2][0]; in single() local 261 domain->minimum_image(delx1,dely1,delz1); in single() 262 double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1); in single() [all …]
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H A D | angle_cosine_periodic.cpp | 60 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local 83 delx1 = x[i1][0] - x[i2][0]; in compute() 87 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute() 101 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in compute() 148 f1[0] = a11*delx1 + a12*delx2; in compute() 151 f3[0] = a22*delx2 + a12*delx1; in compute() 176 delx1,dely1,delz1,delx2,dely2,delz2); in compute() 281 double delx1 = x[i1][0] - x[i2][0]; in single() local 284 domain->minimum_image(delx1,dely1,delz1); in single() 285 double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1); in single() [all …]
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H A D | angle_fourier_simple.cpp | 63 double delx1, dely1, delz1, delx2, dely2, delz2; in compute() local 86 delx1 = x[i1][0] - x[i2][0]; in compute() 90 rsq1 = delx1 * delx1 + dely1 * dely1 + delz1 * delz1; in compute() 104 c = delx1 * delx2 + dely1 * dely2 + delz1 * delz2; in compute() 139 f1[0] = a11 * delx1 + a12 * delx2; in compute() 142 f3[0] = a22 * delx2 + a12 * delx1; in compute() 167 ev_tally(i1, i2, i3, nlocal, newton_bond, eangle, f1, f3, delx1, dely1, delz1, delx2, dely2, in compute() 268 double delx1 = x[i1][0] - x[i2][0]; in single() local 271 domain->minimum_image(delx1, dely1, delz1); in single() 272 double r1 = sqrt(delx1 * delx1 + dely1 * dely1 + delz1 * delz1); in single() [all …]
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H A D | angle_fourier.cpp | 66 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local 89 delx1 = x[i1][0] - x[i2][0]; in compute() 93 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute() 107 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in compute() 125 f1[0] = a11*delx1 + a12*delx2; in compute() 128 f3[0] = a22*delx2 + a12*delx1; in compute() 153 delx1,dely1,delz1,delx2,dely2,delz2); in compute() 265 double delx1 = x[i1][0] - x[i2][0]; in single() local 268 domain->minimum_image(delx1,dely1,delz1); in single() 269 double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1); in single() [all …]
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H A D | angle_quartic.cpp | 60 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local 83 delx1 = x[i1][0] - x[i2][0]; in compute() 87 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute() 101 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in compute() 129 f1[0] = a11*delx1 + a12*delx2; in compute() 132 f3[0] = a22*delx2 + a12*delx1; in compute() 157 delx1,dely1,delz1,delx2,dely2,delz2); in compute() 266 double delx1 = x[i1][0] - x[i2][0]; in single() local 269 domain->minimum_image(delx1,dely1,delz1); in single() 270 double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1); in single() [all …]
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H A D | angle_cosine_shift_exp.cpp | 71 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local 94 delx1 = x[i1][0] - x[i2][0]; in compute() 98 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute() 111 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in compute() 146 f1[0] = a11*delx1 + a12*delx2; in compute() 149 f3[0] = a22*delx2 + a12*delx1; in compute() 174 delx1,dely1,delz1,delx2,dely2,delz2); in compute() 297 double delx1 = x[i1][0] - x[i2][0]; in single() local 300 domain->minimum_image(delx1,dely1,delz1); in single() 301 double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1); in single() [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/src/MOLECULE/ |
H A D | angle_cosine.cpp | 52 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local 74 delx1 = x[i1][0] - x[i2][0]; in compute() 78 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute() 92 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in compute() 106 f1[0] = a11*delx1 + a12*delx2; in compute() 109 f3[0] = a22*delx2 + a12*delx1; in compute() 134 delx1,dely1,delz1,delx2,dely2,delz2); in compute() 220 double delx1 = x[i1][0] - x[i2][0]; in single() local 223 domain->minimum_image(delx1,dely1,delz1); in single() 224 double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1); in single() [all …]
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H A D | angle_cosine_squared.cpp | 61 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local 84 delx1 = x[i1][0] - x[i2][0]; in compute() 88 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute() 102 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in compute() 120 f1[0] = a11*delx1 + a12*delx2; in compute() 123 f3[0] = a22*delx2 + a12*delx1; in compute() 148 delx1,dely1,delz1,delx2,dely2,delz2); in compute() 245 double delx1 = x[i1][0] - x[i2][0]; in single() local 248 domain->minimum_image(delx1,dely1,delz1); in single() 249 double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1); in single() [all …]
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H A D | angle_harmonic.cpp | 57 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local 80 delx1 = x[i1][0] - x[i2][0]; in compute() 84 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute() 98 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in compute() 120 f1[0] = a11*delx1 + a12*delx2; in compute() 123 f3[0] = a22*delx2 + a12*delx1; in compute() 148 delx1,dely1,delz1,delx2,dely2,delz2); in compute() 245 double delx1 = x[i1][0] - x[i2][0]; in single() local 248 domain->minimum_image(delx1,dely1,delz1); in single() 249 double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1); in single() [all …]
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H A D | angle_charmm.cpp | 59 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local 83 delx1 = x[i1][0] - x[i2][0]; in compute() 87 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute() 120 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in compute() 142 f1[0] = a11*delx1 + a12*delx2 - delxUB*forceUB; in compute() 146 f3[0] = a22*delx2 + a12*delx1 + delxUB*forceUB; in compute() 171 delx1,dely1,delz1,delx2,dely2,delz2); in compute() 280 double delx1 = x[i1][0] - x[i2][0]; in single() local 283 domain->minimum_image(delx1,dely1,delz1); in single() 284 double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1); in single() [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/src/YAFF/ |
H A D | angle_mm3.cpp | 59 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local 82 delx1 = x[i1][0] - x[i2][0]; in compute() 86 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute() 100 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in compute() 124 f1[0] = a11*delx1 + a12*delx2; in compute() 128 f3[0] = a22*delx2 + a12*delx1; in compute() 155 delx1,dely1,delz1,delx2,dely2,delz2); in compute() 257 double delx1 = x[i1][0] - x[i2][0]; in single() local 260 domain->minimum_image(delx1,dely1,delz1); in single() 261 double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1); in single() [all …]
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H A D | angle_cross.cpp | 63 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local 88 delx1 = x[i1][0] - x[i2][0]; in compute() 92 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute() 122 f1[0] = -delx1*tk2/r1; in compute() 143 vx11 = (aa11 * delx1) + (aa12 * delx2); in compute() 144 vx12 = (aa21 * delx1) + (aa22 * delx2); in compute() 153 vx21 = (aa11 * delx2) + (aa12 * delx1); in compute() 154 vx22 = (aa21 * delx2) + (aa22 * delx1); in compute() 163 f1[0] -= vx11 + b1*delx1 + vx12; in compute() 318 double delx1 = x[i1][0] - x[i2][0]; in single() local [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/src/OPENMP/ |
H A D | angle_class2_omp.cpp | 85 double delx1,dely1,delz1,delx2,dely2,delz2; in eval() local 106 delx1 = x[i1].x - x[i2].x; in eval() 110 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in eval() 149 f1[0] = a11*delx1 + a12*delx2; in eval() 153 f3[0] = a22*delx2 + a12*delx1; in eval() 166 f1[0] -= delx1*tk2/r1; in eval() 186 vx11 = (aa11 * delx1) + (aa12 * delx2); in eval() 187 vx12 = (aa21 * delx1) + (aa22 * delx2); in eval() 196 vx21 = (aa11 * delx2) + (aa12 * delx1); in eval() 197 vx22 = (aa21 * delx2) + (aa22 * delx1); in eval() [all …]
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H A D | angle_cosine_delta_omp.cpp | 85 double delx1,dely1,delz1,delx2,dely2,delz2,theta,dtheta,dcostheta,tk; in eval() local 103 delx1 = x[i1].x - x[i2].x; in eval() 107 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in eval() 121 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in eval() 158 f1[0] = (a11*delx1 + a12*delx2)*c0 + (b11*delx1 + b12*delx2)*s0; in eval() 161 f3[0] = (a22*delx2 + a12*delx1)*c0 + (b22*delx2 + b12*delx1)*s0; in eval() 186 delx1,dely1,delz1,delx2,dely2,delz2,thr); in eval()
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H A D | angle_cosine_omp.cpp | 85 double delx1,dely1,delz1,delx2,dely2,delz2; in eval() local 103 delx1 = x[i1].x - x[i2].x; in eval() 107 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in eval() 121 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in eval() 135 f1[0] = a11*delx1 + a12*delx2; in eval() 138 f3[0] = a22*delx2 + a12*delx1; in eval() 163 delx1,dely1,delz1,delx2,dely2,delz2,thr); in eval()
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H A D | angle_cosine_shift_omp.cpp | 85 double delx1,dely1,delz1,delx2,dely2,delz2; in eval() local 103 delx1 = x[i1].x - x[i2].x; in eval() 107 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in eval() 120 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in eval() 140 f1[0] = a11*delx1 + a12*delx2; in eval() 143 f3[0] = a22*delx2 + a12*delx1; in eval() 168 delx1,dely1,delz1,delx2,dely2,delz2,thr); in eval()
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H A D | angle_harmonic_omp.cpp | 85 double delx1,dely1,delz1,delx2,dely2,delz2; in eval() local 104 delx1 = x[i1].x - x[i2].x; in eval() 108 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in eval() 122 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in eval() 144 f1[0] = a11*delx1 + a12*delx2; in eval() 147 f3[0] = a22*delx2 + a12*delx1; in eval() 172 delx1,dely1,delz1,delx2,dely2,delz2,thr); in eval()
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H A D | angle_table_omp.cpp | 86 double delx1,dely1,delz1,delx2,dely2,delz2; in eval() local 104 delx1 = x[i1].x - x[i2].x; in eval() 108 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in eval() 122 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in eval() 144 f1[0] = a11*delx1 + a12*delx2; in eval() 147 f3[0] = a22*delx2 + a12*delx1; in eval() 172 delx1,dely1,delz1,delx2,dely2,delz2,thr); in eval()
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H A D | angle_fourier_omp.cpp | 85 double delx1,dely1,delz1,delx2,dely2,delz2; in eval() local 104 delx1 = x[i1].x - x[i2].x; in eval() 108 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in eval() 122 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in eval() 140 f1[0] = a11*delx1 + a12*delx2; in eval() 143 f3[0] = a22*delx2 + a12*delx1; in eval() 168 delx1,dely1,delz1,delx2,dely2,delz2,thr); in eval()
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/dports/lang/gcc12-devel/gcc-12-20211205/gcc/testsuite/gfortran.dg/ |
H A D | pr101158.f90 | 9 integer :: avail1, avail2, delx1, delx2, i2, ic local 12 delx1 = ic / 2 13 delx2 = delx1 + 1 18 do delx1 = 1, 2
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/dports/lang/gcc11-devel/gcc-11-20211009/gcc/testsuite/gfortran.dg/ |
H A D | pr101158.f90 | 9 integer :: avail1, avail2, delx1, delx2, i2, ic local 12 delx1 = ic / 2 13 delx2 = delx1 + 1 18 do delx1 = 1, 2
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/dports/lang/gcc11/gcc-11.2.0/gcc/testsuite/gfortran.dg/ |
H A D | pr101158.f90 | 9 integer :: avail1, avail2, delx1, delx2, i2, ic local 12 delx1 = ic / 2 13 delx2 = delx1 + 1 18 do delx1 = 1, 2
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/dports/misc/cxx_atomics_pic/gcc-11.2.0/gcc/testsuite/gfortran.dg/ |
H A D | pr101158.f90 | 9 integer :: avail1, avail2, delx1, delx2, i2, ic local 12 delx1 = ic / 2 13 delx2 = delx1 + 1 18 do delx1 = 1, 2
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/dports/science/lammps/lammps-stable_29Sep2021/src/CLASS2/ |
H A D | angle_class2.cpp | 100 delx1 = x[i1][0] - x[i2][0]; in compute() 104 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute() 143 f1[0] = a11*delx1 + a12*delx2; in compute() 147 f3[0] = a22*delx2 + a12*delx1; in compute() 160 f1[0] -= delx1*tk2/r1; in compute() 180 vx11 = (aa11 * delx1) + (aa12 * delx2); in compute() 181 vx12 = (aa21 * delx1) + (aa22 * delx2); in compute() 190 vx21 = (aa11 * delx2) + (aa12 * delx1); in compute() 200 f1[0] -= vx11 + b1*delx1 + vx12; in compute() 434 double delx1 = x[i1][0] - x[i2][0]; in single() local [all …]
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