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/dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-MOLECULE/
H A Dangle_cosine_delta.cpp39 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()
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H A Dangle_cosine_shift.cpp62 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 …]
H A Dangle_cosine_periodic.cpp60 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()
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H A Dangle_fourier_simple.cpp63 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()
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H A Dangle_fourier.cpp66 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()
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H A Dangle_quartic.cpp60 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()
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H A Dangle_cosine_shift_exp.cpp71 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()
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/dports/science/lammps/lammps-stable_29Sep2021/src/MOLECULE/
H A Dangle_cosine.cpp52 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()
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H A Dangle_cosine_squared.cpp61 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()
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H A Dangle_harmonic.cpp57 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()
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H A Dangle_charmm.cpp59 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()
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/dports/science/lammps/lammps-stable_29Sep2021/src/YAFF/
H A Dangle_mm3.cpp59 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 …]
H A Dangle_cross.cpp63 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
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/dports/science/lammps/lammps-stable_29Sep2021/src/OPENMP/
H A Dangle_class2_omp.cpp85 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 …]
H A Dangle_cosine_delta_omp.cpp85 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()
H A Dangle_cosine_omp.cpp85 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()
H A Dangle_cosine_shift_omp.cpp85 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()
H A Dangle_harmonic_omp.cpp85 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()
H A Dangle_table_omp.cpp86 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()
H A Dangle_fourier_omp.cpp85 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()
/dports/lang/gcc12-devel/gcc-12-20211205/gcc/testsuite/gfortran.dg/
H A Dpr101158.f909 integer :: avail1, avail2, delx1, delx2, i2, ic local
13 delx2 = delx1 + 1
14 i2 = ic + delx2
22 i2 = ic + delx2
/dports/lang/gcc11-devel/gcc-11-20211009/gcc/testsuite/gfortran.dg/
H A Dpr101158.f909 integer :: avail1, avail2, delx1, delx2, i2, ic local
13 delx2 = delx1 + 1
14 i2 = ic + delx2
22 i2 = ic + delx2
/dports/lang/gcc11/gcc-11.2.0/gcc/testsuite/gfortran.dg/
H A Dpr101158.f909 integer :: avail1, avail2, delx1, delx2, i2, ic local
13 delx2 = delx1 + 1
14 i2 = ic + delx2
22 i2 = ic + delx2
/dports/misc/cxx_atomics_pic/gcc-11.2.0/gcc/testsuite/gfortran.dg/
H A Dpr101158.f909 integer :: avail1, avail2, delx1, delx2, i2, ic local
13 delx2 = delx1 + 1
14 i2 = ic + delx2
22 i2 = ic + delx2
/dports/science/lammps/lammps-stable_29Sep2021/src/CLASS2/
H A Dangle_class2.cpp109 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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