/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 70 delx2 = x[i3][0] - x[i2][0]; in compute() 74 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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() 160 double delx2 = x[i3][0] - x[i2][0]; in single() local 163 domain->minimum_image(delx2,dely2,delz2); in single() 164 double r2 = sqrt(delx2*delx2 + dely2*dely2 + delz2*delz2); 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 93 delx2 = x[i3][0] - x[i2][0]; in compute() 97 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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() 264 double delx2 = x[i3][0] - x[i2][0]; in single() local 267 domain->minimum_image(delx2,dely2,delz2); in single() 268 double r2 = sqrt(delx2*delx2 + dely2*dely2 + delz2*delz2); 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 92 delx2 = x[i3][0] - x[i2][0]; in compute() 96 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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() 287 double delx2 = x[i3][0] - x[i2][0]; in single() local 290 domain->minimum_image(delx2,dely2,delz2); in single() 291 double r2 = sqrt(delx2*delx2 + dely2*dely2 + delz2*delz2); 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 95 delx2 = x[i3][0] - x[i2][0]; in compute() 99 rsq2 = delx2 * delx2 + dely2 * dely2 + delz2 * delz2; 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() 274 double delx2 = x[i3][0] - x[i2][0]; in single() local 277 domain->minimum_image(delx2, dely2, delz2); in single() 278 double r2 = sqrt(delx2 * delx2 + dely2 * dely2 + delz2 * delz2); in single() [all …]
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H A D | angle_fourier.cpp | 66 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local 98 delx2 = x[i3][0] - x[i2][0]; in compute() 102 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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() 271 double delx2 = x[i3][0] - x[i2][0]; in single() local 274 domain->minimum_image(delx2,dely2,delz2); in single() 275 double r2 = sqrt(delx2*delx2 + dely2*dely2 + delz2*delz2); in single() [all …]
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H A D | angle_quartic.cpp | 60 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local 92 delx2 = x[i3][0] - x[i2][0]; in compute() 96 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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() 272 double delx2 = x[i3][0] - x[i2][0]; in single() local 275 domain->minimum_image(delx2,dely2,delz2); in single() 276 double r2 = sqrt(delx2*delx2 + dely2*dely2 + delz2*delz2); 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 103 delx2 = x[i3][0] - x[i2][0]; in compute() 107 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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() 303 double delx2 = x[i3][0] - x[i2][0]; in single() local 306 domain->minimum_image(delx2,dely2,delz2); in single() 307 double r2 = sqrt(delx2*delx2 + dely2*dely2 + delz2*delz2); 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 83 delx2 = x[i3][0] - x[i2][0]; in compute() 87 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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() 226 double delx2 = x[i3][0] - x[i2][0]; in single() local 229 domain->minimum_image(delx2,dely2,delz2); in single() 230 double r2 = sqrt(delx2*delx2 + dely2*dely2 + delz2*delz2); 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 93 delx2 = x[i3][0] - x[i2][0]; in compute() 97 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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() 251 double delx2 = x[i3][0] - x[i2][0]; in single() local 254 domain->minimum_image(delx2,dely2,delz2); in single() 255 double r2 = sqrt(delx2*delx2 + dely2*dely2 + delz2*delz2); in single() [all …]
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H A D | angle_harmonic.cpp | 57 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local 89 delx2 = x[i3][0] - x[i2][0]; in compute() 93 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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() 251 double delx2 = x[i3][0] - x[i2][0]; in single() local 254 domain->minimum_image(delx2,dely2,delz2); in single() 255 double r2 = sqrt(delx2*delx2 + dely2*dely2 + delz2*delz2); in single() [all …]
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H A D | angle_charmm.cpp | 59 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local 92 delx2 = x[i3][0] - x[i2][0]; in compute() 96 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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() 286 double delx2 = x[i3][0] - x[i2][0]; in single() local 289 domain->minimum_image(delx2,dely2,delz2); in single() 290 double r2 = sqrt(delx2*delx2 + dely2*dely2 + delz2*delz2); 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 91 delx2 = x[i3][0] - x[i2][0]; in compute() 95 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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() 263 double delx2 = x[i3][0] - x[i2][0]; in single() local 266 domain->minimum_image(delx2,dely2,delz2); in single() 267 double r2 = sqrt(delx2*delx2 + dely2*dely2 + delz2*delz2); in single() [all …]
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H A D | angle_cross.cpp | 63 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local 97 delx2 = x[i3][0] - x[i2][0]; in compute() 101 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in compute() 126 f3[0] = -delx2*tk1/r2; 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() 167 f3[0] -= vx21 + b2*delx2 + vx22; in compute() 324 double delx2 = x[i3][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 115 delx2 = x[i3].x - x[i2].x; in eval() 119 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in eval() 149 f1[0] = a11*delx1 + a12*delx2; in eval() 153 f3[0] = a22*delx2 + a12*delx1; in eval() 170 f3[0] -= delx2*tk1/r2; 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 112 delx2 = x[i3].x - x[i2].x; in eval() 116 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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 112 delx2 = x[i3].x - x[i2].x; in eval() 116 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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 112 delx2 = x[i3].x - x[i2].x; in eval() 116 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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 113 delx2 = x[i3].x - x[i2].x; in eval() 117 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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 113 delx2 = x[i3].x - x[i2].x; in eval() 117 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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 113 delx2 = x[i3].x - x[i2].x; in eval() 117 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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 13 delx2 = delx1 + 1 14 i2 = ic + delx2 22 i2 = ic + delx2
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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 13 delx2 = delx1 + 1 14 i2 = ic + delx2 22 i2 = ic + delx2
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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 13 delx2 = delx1 + 1 14 i2 = ic + delx2 22 i2 = ic + delx2
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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 13 delx2 = delx1 + 1 14 i2 = ic + delx2 22 i2 = ic + delx2
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/dports/science/lammps/lammps-stable_29Sep2021/src/CLASS2/ |
H A D | angle_class2.cpp | 109 delx2 = x[i3][0] - x[i2][0]; in compute() 113 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in compute() 143 f1[0] = a11*delx1 + a12*delx2; in compute() 147 f3[0] = a22*delx2 + a12*delx1; in compute() 164 f3[0] -= delx2*tk1/r2; 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() 204 f3[0] -= vx21 + b2*delx2 + vx22; in compute() 440 double delx2 = x[i3][0] - x[i2][0]; in single() local [all …]
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