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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
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 …]
H A Dangle_cosine_shift.cpp62 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 …]
H A Dangle_cosine_periodic.cpp60 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 …]
H A Dangle_fourier_simple.cpp63 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 …]
H A Dangle_fourier.cpp66 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 …]
H A Dangle_quartic.cpp60 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()
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H A Dangle_cosine_shift_exp.cpp71 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 …]
/dports/science/lammps/lammps-stable_29Sep2021/src/MOLECULE/
H A Dangle_cosine.cpp52 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 …]
H A Dangle_cosine_squared.cpp61 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 …]
H A Dangle_harmonic.cpp57 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 …]
H A Dangle_charmm.cpp59 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 …]
/dports/science/lammps/lammps-stable_29Sep2021/src/YAFF/
H A Dangle_mm3.cpp59 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 …]
H A Dangle_cross.cpp63 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 …]
/dports/science/lammps/lammps-stable_29Sep2021/src/OPENMP/
H A Dangle_class2_omp.cpp85 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 …]
H A Dangle_cosine_delta_omp.cpp85 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()
H A Dangle_cosine_omp.cpp85 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()
H A Dangle_cosine_shift_omp.cpp85 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()
H A Dangle_harmonic_omp.cpp85 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()
H A Dangle_table_omp.cpp86 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()
H A Dangle_fourier_omp.cpp85 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()
/dports/lang/gcc12-devel/gcc-12-20211205/gcc/testsuite/gfortran.dg/
H A Dpr101158.f909 integer :: avail1, avail2, delx1, delx2, i2, ic local
12 delx1 = ic / 2
13 delx2 = delx1 + 1
18 do delx1 = 1, 2
/dports/lang/gcc11-devel/gcc-11-20211009/gcc/testsuite/gfortran.dg/
H A Dpr101158.f909 integer :: avail1, avail2, delx1, delx2, i2, ic local
12 delx1 = ic / 2
13 delx2 = delx1 + 1
18 do delx1 = 1, 2
/dports/lang/gcc11/gcc-11.2.0/gcc/testsuite/gfortran.dg/
H A Dpr101158.f909 integer :: avail1, avail2, delx1, delx2, i2, ic local
12 delx1 = ic / 2
13 delx2 = delx1 + 1
18 do delx1 = 1, 2
/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
12 delx1 = ic / 2
13 delx2 = delx1 + 1
18 do delx1 = 1, 2
/dports/science/lammps/lammps-stable_29Sep2021/src/CLASS2/
H A Dangle_class2.cpp100 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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