| /dports/science/lammps/lammps-stable_29Sep2021/examples/python/ |
| H A D | py_pot.py | 24 r6inv = r2inv*r2inv*r2inv
27 return (r6inv * (lj1*r6inv - lj2))*r2inv
32 r6inv = r2inv*r2inv*r2inv
35 return (r6inv * (lj3*r6inv - lj4))
54 r6inv = r2inv*r2inv*r2inv
57 return (r6inv * (lj1*r6inv - lj2))*r2inv
62 r6inv = r2inv*r2inv*r2inv
65 return (r6inv * (lj3*r6inv - lj4))
|
| /dports/science/lammps/lammps-stable_29Sep2021/src/ |
| H A D | fix_wall_lj126.cpp | 41 double r6inv = r2inv*r2inv*r2inv; in precompute() local
42 offset[m] = r6inv*(coeff3[m]*r6inv - coeff4[m]); in precompute()
54 double delta,rinv,r2inv,r6inv,fwall; in wall_particle() local
79 r6inv = r2inv*r2inv*r2inv; in wall_particle()
80 fwall = side * r6inv*(coeff1[m]*r6inv - coeff2[m]) * rinv; in wall_particle()
82 ewall[0] += r6inv*(coeff3[m]*r6inv - coeff4[m]) - offset[m]; in wall_particle()
|
| H A D | pair_lj_cut.cpp | 115 r6inv = r2inv * r2inv * r2inv; in compute()
116 forcelj = r6inv * (lj1[itype][jtype] * r6inv - lj2[itype][jtype]); in compute()
129 evdwl = r6inv * (lj3[itype][jtype] * r6inv - lj4[itype][jtype]) - offset[itype][jtype]; in compute()
194 forcelj = r6inv * (lj1[itype][jtype] * r6inv - lj2[itype][jtype]); in compute_inner()
272 forcelj = r6inv * (lj1[itype][jtype] * r6inv - lj2[itype][jtype]); in compute_middle()
353 forcelj = r6inv * (lj1[itype][jtype] * r6inv - lj2[itype][jtype]); in compute_outer()
373 evdwl = r6inv * (lj3[itype][jtype] * r6inv - lj4[itype][jtype]) - offset[itype][jtype]; in compute_outer()
381 forcelj = r6inv * (lj1[itype][jtype] * r6inv - lj2[itype][jtype]); in compute_outer()
673 r6inv = r2inv * r2inv * r2inv; in single()
674 forcelj = r6inv * (lj1[itype][jtype] * r6inv - lj2[itype][jtype]); in single()
[all …]
|
| /dports/science/lammps/lammps-stable_29Sep2021/src/KSPACE/ |
| H A D | pair_lj_charmm_coul_msm.cpp | 153 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in compute()
159 philj = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]); in compute()
213 evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]); in compute()
349 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in compute_outer()
355 philj = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]); in compute_outer()
393 evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]); in compute_outer()
421 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in compute_outer()
427 philj = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]); in compute_outer()
490 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in single()
496 philj = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]); in single()
[all …]
|
| H A D | pair_lj_cut_coul_msm.cpp | 150 r6inv = r2inv*r2inv*r2inv; in compute()
151 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in compute()
203 evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) - in compute()
333 r6inv = r2inv*r2inv*r2inv; in compute_outer()
334 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in compute_outer()
370 evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) - in compute_outer()
394 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in compute_outer()
397 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in compute_outer()
446 r6inv = r2inv*r2inv*r2inv; in single()
447 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in single()
[all …]
|
| H A D | pair_lj_charmm_coul_long.cpp | 171 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in compute()
177 philj = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]); in compute()
205 evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]); in compute()
279 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in compute_inner()
358 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in compute_middle()
364 philj = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]); in compute_middle()
490 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in compute_outer()
534 evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]); in compute_outer()
947 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in single()
953 philj = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]); in single()
[all …]
|
| H A D | pair_born_coul_msm.cpp | 54 double rsq,r2inv,r6inv,forcecoul,forceborn,factor_coul,factor_lj; in compute() local
134 r6inv = r2inv*r2inv*r2inv; in compute()
137 + born3[itype][jtype]*r2inv*r6inv; in compute()
183 evdwl = a[itype][jtype]*rexp - c[itype][jtype]*r6inv in compute()
184 + d[itype][jtype]*r6inv*r2inv - offset[itype][jtype]; in compute()
214 double r2inv,r6inv,r,rexp,egamma,fgamma,prefactor; in single() local
227 r6inv = r2inv*r2inv*r2inv; in single()
230 forceborn = born1[itype][jtype]*r*rexp - born2[itype][jtype]*r6inv + in single()
231 born3[itype][jtype]*r2inv*r6inv; in single()
242 phiborn = a[itype][jtype]*rexp - c[itype][jtype]*r6inv + in single()
[all …]
|
| /dports/science/lammps/lammps-stable_29Sep2021/src/MOLECULE/ |
| H A D | pair_lj_charmm_coul_charmm_implicit.cpp | 36 double rsq,r2inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj; in compute() local
96 r6inv = r2inv*r2inv*r2inv; in compute()
98 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in compute()
104 philj = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]); in compute()
132 evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]); in compute()
160 double r2inv,r6inv,switch1,switch2,forcecoul,forcelj,phicoul,philj; in single() local
174 r6inv = r2inv*r2inv*r2inv; in single()
175 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in single()
181 philj = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]); in single()
199 philj = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]); in single()
|
| /dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/lib/cuda/ |
| H A D | pair_lj_charmm_coul_charmm_cuda_kernel_nc.cu | 26 const F_FLOAT r6inv = r2inv * r2inv * r2inv; in PairLJCharmmCuda_Eval() local
27 F_FLOAT forcelj = r6inv * (_lj1[ij_type] * r6inv - _lj2[ij_type]); in PairLJCharmmCuda_Eval()
35 philj = r6inv * (_lj3[ij_type] * r6inv - _lj4[ij_type]); in PairLJCharmmCuda_Eval()
45 evdwl_tmp *= r6inv * (_lj3[ij_type] * r6inv - _lj4[ij_type]); in PairLJCharmmCuda_Eval()
|
| H A D | pair_lj_cut_cuda_kernel_nc.cu | 27 const F_FLOAT r6inv = r2inv * r2inv * r2inv; in PairLJCutCuda_Eval() local
29 if(eflag) evdwl += factor_lj * (r6inv * (_lj3[ij_type] * r6inv - in PairLJCutCuda_Eval()
32 return factor_lj * r6inv * (_lj1[ij_type] * r6inv - _lj2[ij_type]) * r2inv; in PairLJCutCuda_Eval()
|
| H A D | pair_lj_expand_cuda_kernel_nc.cu | 29 const F_FLOAT r6inv = r2inv * r2inv * r2inv; in PairLJExpandCuda_Eval() local
30 const F_FLOAT forcelj = r6inv * (_lj1[ij_type] * r6inv - _lj2[ij_type]); in PairLJExpandCuda_Eval()
32 …if(eflag) evdwl += factor_lj * (r6inv * (_lj3[ij_type] * r6inv - _lj4[ij_type]) - _offset[ij_type]… in PairLJExpandCuda_Eval()
|
| H A D | pair_born_coul_long_cuda_kernel_nc.cu | 27 const F_FLOAT r6inv = r2inv * r2inv * r2inv; in PairBornCuda_Eval() local
30 F_F(6.0) * _c[ij_type] * r6inv + F_F(8.0) * _d[ij_type] * r2inv * r6inv; in PairBornCuda_Eval()
32 if(eflag) evdwl += factor_lj * (_a[ij_type] * rexp - _c[ij_type] * r6inv in PairBornCuda_Eval()
33 + _d[ij_type] * r2inv * r6inv - _offset[ij_type]); in PairBornCuda_Eval()
|
| H A D | pair_lj_gromacs_cuda_kernel_nc.cu | 29 const F_FLOAT r6inv = r2inv * r2inv * r2inv; in PairLJGromacsCuda_Eval() local
30 F_FLOAT forcelj = r6inv * (_lj1[ij_type] * r6inv - _lj2[ij_type]); in PairLJGromacsCuda_Eval()
39 ENERGY_FLOAT evdwl_tmp = r6inv * (_lj3[ij_type] * r6inv - _lj4[ij_type]); in PairLJGromacsCuda_Eval()
|
| /dports/science/lammps/lammps-stable_29Sep2021/unittest/force-styles/tests/ |
| H A D | py_pot.py | 22 r6inv = r2inv*r2inv*r2inv
25 return (r6inv * (lj1*r6inv - lj2))*r2inv
30 r6inv = r2inv*r2inv*r2inv
33 return (r6inv * (lj3*r6inv - lj4))
|
| /dports/science/lammps/lammps-stable_29Sep2021/src/CORESHELL/ |
| H A D | pair_lj_cut_coul_long_cs.cpp | 153 r6inv = r2inv*r2inv*r2inv; in compute()
154 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in compute()
179 evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) - in compute()
257 r6inv = r2inv*r2inv*r2inv; in compute_inner()
258 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in compute_inner()
347 r6inv = r2inv*r2inv*r2inv; in compute_middle()
348 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in compute_middle()
480 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in compute_outer()
516 evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) - in compute_outer()
540 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in compute_outer()
[all …]
|
| /dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-PAIR/ |
| H A D | pair_lj_smooth_linear.cpp | 62 double rsq,r2inv,r6inv,forcelj,factor_lj; in compute() local
105 r6inv = r2inv*r2inv*r2inv; in compute()
107 forcelj = r6inv*(lj1[itype][jtype]*r6inv-lj2[itype][jtype]); in compute()
123 evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]); in compute()
338 r6inv = r2inv*r2inv*r2inv; in single()
341 forcelj = r6inv*(lj1[itype][jtype]*r6inv-lj2[itype][jtype]); in single()
345 philj = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]); in single()
359 r6inv = r2inv*r2inv*r2inv; in single_hessian()
362 forcelj = r6inv*(lj1[itype][jtype]*r6inv-lj2[itype][jtype]); in single_hessian()
366 philj = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]); in single_hessian()
[all …]
|
| H A D | pair_lj_cut_coul_debye.cpp | 37 double rsq,r2inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj; in compute() local
94 r6inv = r2inv*r2inv*r2inv; in compute()
95 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in compute()
114 evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) - in compute()
195 double r2inv,r6inv,r,rinv,screening,forcecoul,forcelj,phicoul,philj; in single() local
206 r6inv = r2inv*r2inv*r2inv; in single()
207 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in single()
217 philj = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) - in single()
|
| /dports/science/lammps/lammps-stable_29Sep2021/src/CG-SDK/ |
| H A D | pair_lj_sdk_coul_msm.cpp | 176 const double r6inv = r3inv*r3inv; in eval_msm() local
177 forcelj = r6inv*(lj1[itype][jtype]*r3inv in eval_msm()
184 const double r6inv = r2inv*r2inv*r2inv; in eval_msm() local
185 forcelj = r6inv*(lj1[itype][jtype]*r6inv in eval_msm()
188 evdwl = r6inv*(lj3[itype][jtype]*r6inv in eval_msm()
274 const double r6inv = r3inv*r3inv; in single() local
275 forcelj = r6inv*(lj1[itype][jtype]*r3inv in single()
277 philj = r6inv*(lj3[itype][jtype]*r3inv in single()
281 const double r6inv = r2inv*r2inv*r2inv; in single() local
282 forcelj = r6inv*(lj1[itype][jtype]*r6inv in single()
[all …]
|
| /dports/science/lammps/lammps-stable_29Sep2021/src/BODY/ |
| H A D | pair_body_nparticle.cpp | 75 double rsq,r2inv,r6inv,forcelj; in compute() local
163 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in compute()
167 evdwl += r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]); in compute()
222 r6inv = r2inv*r2inv*r2inv; in compute()
223 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in compute()
227 evdwl += r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]); in compute()
277 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in compute()
281 evdwl += r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]); in compute()
310 r6inv = r2inv*r2inv*r2inv; in compute()
311 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in compute()
[all …]
|
| /dports/science/lammps/lammps-stable_29Sep2021/src/ASPHERE/ |
| H A D | pair_line_lj.cpp | 167 forcelj = r6inv * (term1*r6inv - term2); in compute()
170 if (eflag) evdwl += r6inv*(term1/12.0*r6inv-term2/6.0); in compute()
217 r6inv = r2inv*r2inv*r2inv; in compute()
218 forcelj = r6inv * (term1*r6inv - term2); in compute()
221 if (eflag) evdwl += r6inv*(term1/12.0*r6inv-term2/6.0); in compute()
265 r6inv = r2inv*r2inv*r2inv; in compute()
266 forcelj = r6inv * (term1*r6inv - term2); in compute()
269 if (eflag) evdwl += r6inv*(term1/12.0*r6inv-term2/6.0); in compute()
287 r6inv = r2inv*r2inv*r2inv; in compute()
288 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in compute()
[all …]
|
| /dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/ |
| H A D | pair_line_lj.cpp | 195 forcelj = r6inv * (term1*r6inv - term2); in compute()
198 if (eflag) evdwl += r6inv*(term1/12.0*r6inv-term2/6.0); in compute()
242 r6inv = r2inv*r2inv*r2inv; in compute()
243 forcelj = r6inv * (term1*r6inv - term2); in compute()
246 if (eflag) evdwl += r6inv*(term1/12.0*r6inv-term2/6.0); in compute()
288 r6inv = r2inv*r2inv*r2inv; in compute()
289 forcelj = r6inv * (term1*r6inv - term2); in compute()
292 if (eflag) evdwl += r6inv*(term1/12.0*r6inv-term2/6.0); in compute()
312 r6inv = r2inv*r2inv*r2inv; in compute()
313 forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); in compute()
[all …]
|
| /dports/science/lammps/lammps-stable_29Sep2021/src/OPT/ |
| H A D | pair_lj_charmm_coul_long_opt.cpp | 78 double r,r2inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj; in eval() local
179 r6inv = r2inv*r2inv*r2inv; in eval()
182 forcelj = r6inv * (a.lj1*r6inv - a.lj2); in eval()
188 philj = r6inv * (a.lj3*r6inv - a.lj4); in eval()
216 evdwl = r6inv*(a.lj3*r6inv-a.lj4); in eval()
276 r6inv = r2inv*r2inv*r2inv; in eval()
279 forcelj = r6inv * (a.lj1*r6inv - a.lj2); in eval()
286 philj = r6inv * (a.lj3*r6inv - a.lj4); in eval()
315 evdwl = r6inv*(a.lj3*r6inv-a.lj4); in eval()
|
| H A D | pair_lj_cut_opt.cpp | 133 double r6inv = r2inv*r2inv*r2inv; in eval() local
134 double forcelj = r6inv * (a.lj1*r6inv - a.lj2); in eval()
146 if (EFLAG) evdwl = r6inv*(a.lj3*r6inv-a.lj4) - a.offset; in eval()
168 double r6inv = r2inv*r2inv*r2inv; in eval() local
170 double forcelj = r6inv * (a.lj1*r6inv - a.lj2); in eval()
183 evdwl = r6inv*(a.lj3*r6inv-a.lj4) - a.offset; in eval()
|
| /dports/science/lammps/lammps-stable_29Sep2021/src/DIELECTRIC/ |
| H A D | pair_lj_cut_coul_debye_dielectric.cpp | 61 double rsq, r2inv, r6inv, forcecoul, forcelj, factor_coul, factor_lj, efield_i, epot_i; in compute() local
147 r6inv = r2inv * r2inv * r2inv; in compute()
148 forcelj = r6inv * (lj1[itype][jtype] * r6inv - lj2[itype][jtype]); in compute()
178 evdwl = r6inv * (lj3[itype][jtype] * r6inv - lj4[itype][jtype]) - offset[itype][jtype]; in compute()
211 double r2inv, r6inv, forcecoul, forcelj, phicoul, ei, ej, philj; in single() local
224 r6inv = r2inv * r2inv * r2inv; in single()
225 forcelj = r6inv * (lj1[itype][jtype] * r6inv - lj2[itype][jtype]); in single()
245 philj = r6inv * (lj3[itype][jtype] * r6inv - lj4[itype][jtype]) - offset[itype][jtype]; in single()
|
| H A D | pair_lj_cut_coul_cut_dielectric.cpp | 61 double rsq, r2inv, r6inv, forcecoul, forcelj, factor_coul, factor_lj, efield_i, epot_i; in compute() local
143 r6inv = r2inv * r2inv * r2inv; in compute()
144 forcelj = r6inv * (lj1[itype][jtype] * r6inv - lj2[itype][jtype]); in compute()
174 evdwl = r6inv * (lj3[itype][jtype] * r6inv - lj4[itype][jtype]) - offset[itype][jtype]; in compute()
207 double r2inv, r6inv, forcecoul, forcelj, phicoul, ei, ej, philj; in single() local
216 r6inv = r2inv * r2inv * r2inv; in single()
217 forcelj = r6inv * (lj1[itype][jtype] * r6inv - lj2[itype][jtype]); in single()
237 philj = r6inv * (lj3[itype][jtype] * r6inv - lj4[itype][jtype]) - offset[itype][jtype]; in single()
|