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/dports/science/lammps/lammps-stable_29Sep2021/src/
H A Dpair_coul_dsf.cpp67 double prefactor,erfcc,erfcd,t; in compute() local
115 erfcd = exp(-alpha*alpha*rsq); in compute()
117 erfcc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * erfcd; in compute()
119 forcecoul = prefactor * (erfcc/r + 2.0*alpha/MY_PIS * erfcd + in compute()
213 double erfcd = exp(-alpha*alpha*cut_coul*cut_coul); in init_style() local
214 f_shift = -(erfcc/cut_coulsq + 2.0/MY_PIS*alpha*erfcd/cut_coul); in init_style()
296 double r,erfcc,erfcd,prefactor,t; in single() local
303 erfcd = exp(-alpha*alpha*rsq); in single()
305 erfcc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * erfcd; in single()
307 forcecoul = prefactor * (erfcc/r + 2.0*alpha/MY_PIS*erfcd + in single()
H A Dpair_coul_wolf.cpp64 double erfcc,erfcd,v_sh,dvdrr,e_self,e_shift,f_shift,qisq; in compute() local
118 erfcd = exp(-alf*alf*r*r); in compute()
120 dvdrr = (erfcc/rsq + 2.0*alf/MY_PIS * erfcd/r) + f_shift; in compute()
298 double e_shift,f_shift,dvdrr,erfcc,erfcd; in single() local
308 erfcd = exp(-alf*alf*r*r); in single()
309 dvdrr = (erfcc/rsq + 2.0*alf/MY_PIS * erfcd/r) + f_shift; in single()
/dports/science/lammps/lammps-stable_29Sep2021/src/GPU/
H A Dpair_coul_dsf_gpu.cpp174 double erfcd = exp(-alpha*alpha*cut_coul*cut_coul); in init_style() local
175 f_shift = -(erfcc/cut_coulsq + 2.0/MY_PIS*alpha*erfcd/cut_coul); in init_style()
213 double prefactor,erfcc,erfcd,t; in cpu_compute() local
255 erfcd = exp(-alpha*alpha*r*r); in cpu_compute()
257 erfcc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * erfcd; in cpu_compute()
258 forcecoul = prefactor * (erfcc/r + 2.0*alpha/MY_PIS * erfcd + in cpu_compute()
H A Dpair_lj_cut_coul_dsf_gpu.cpp175 double erfcd = exp(-alpha*alpha*cut_coul*cut_coul); in init_style() local
176 f_shift = -(erfcc/cut_coulsq + 2.0/MY_PIS*alpha*erfcd/cut_coul); in init_style()
215 double prefactor,erfcc,erfcd,t; in cpu_compute() local
269 erfcd = exp(-alpha*alpha*r*r); in cpu_compute()
271 erfcc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * erfcd; in cpu_compute()
272 forcecoul = prefactor * (erfcc/r + 2.0*alpha/MY_PIS * erfcd + in cpu_compute()
H A Dpair_born_coul_wolf_gpu.cpp210 double erfcc,erfcd,v_sh,dvdrr,e_self,qisq; in cpu_compute() local
265 erfcd = exp(-alf*alf*r*r); in cpu_compute()
267 dvdrr = (erfcc/rsq + 2.0*alf/MY_PIS * erfcd/r) + f_shift; in cpu_compute()
/dports/science/lammps/lammps-stable_29Sep2021/src/CORESHELL/
H A Dpair_born_coul_dsf_cs.cpp51 double prefactor,erfcc,erfcd,arg; in compute() local
111 erfcd = MathSpecial::expmsq(arg); in compute()
112 erfcc = MathSpecial::my_erfcx(arg) * erfcd; in compute()
113 forcecoul = prefactor * (erfcc/r + 2.0*alpha/MY_PIS * erfcd + in compute()
H A Dpair_coul_wolf_cs.cpp46 double erfcc,erfcd,v_sh,dvdrr,e_self,e_shift,f_shift,qisq; in compute() local
103 erfcd = exp(-alf*alf*r*r); in compute()
105 dvdrr = (erfcc/rsq + 2.0*alf/MY_PIS * erfcd/r) + f_shift; in compute()
H A Dpair_born_coul_wolf_cs.cpp47 double erfcc,erfcd,v_sh,dvdrr,e_self,e_shift,f_shift,qisq; in compute() local
111 erfcd = exp(-alf*alf*r*r); in compute()
113 dvdrr = (erfcc/rsq + 2.0*alf/MY_PIS * erfcd/r) + f_shift; in compute()
/dports/science/lammps/lammps-stable_29Sep2021/lib/gpu/
H A Dlal_coul_dsf.cu105 numtyp erfcd = ucl_exp(-alpha*alpha*rsq); in k_coul_dsf() local
107 erfcc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * erfcd; in k_coul_dsf()
108 forcecoul = prefactor * (erfcc + (numtyp)2.0*alpha/MY_PIS*r*erfcd + in k_coul_dsf()
207 numtyp erfcd = ucl_exp(-alpha*alpha*rsq); in k_coul_dsf_fast() local
209 erfcc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * erfcd; in k_coul_dsf_fast()
210 forcecoul = prefactor * (erfcc + (numtyp)2.0*alpha/MY_PIS*r*erfcd + in k_coul_dsf_fast()
H A Dlal_lj_dsf.cu122 numtyp erfcd = ucl_exp(-alpha*alpha*rsq); in k_lj_dsf() local
124 erfcc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * erfcd; in k_lj_dsf()
125 forcecoul = prefactor * (erfcc + (numtyp)2.0*alpha/MY_PIS*r*erfcd + in k_lj_dsf()
252 numtyp erfcd = ucl_exp(-alpha*alpha*rsq); in k_lj_dsf_fast() local
254 erfcc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * erfcd; in k_lj_dsf_fast()
255 forcecoul = prefactor * (erfcc + (numtyp)2.0*alpha/MY_PIS*r*erfcd + in k_lj_dsf_fast()
H A Dlal_born_coul_wolf_cs.cu128 acctyp erfcd = ucl_exp(-arij*arij); in k_born_coul_wolf_cs() local
134 acctyp dvdrr = (erfcc/rsq + (numtyp)2.0*alf/MY_PIS * erfcd/r) + f_shift; in k_born_coul_wolf_cs()
268 acctyp erfcd = ucl_exp(-arij*arij); in k_born_coul_wolf_cs_fast() local
274 acctyp dvdrr = (erfcc/rsq + (numtyp)2.0*alf/MY_PIS * erfcd/r) + f_shift; in k_born_coul_wolf_cs_fast()
H A Dlal_born_coul_wolf.cu126 numtyp erfcd = ucl_exp(-arij*arij); in k_born_coul_wolf() local
132 numtyp dvdrr = (erfcc/rsq + (numtyp)2.0*alf/MY_PIS * erfcd/r) + f_shift; in k_born_coul_wolf()
265 numtyp erfcd = ucl_exp(-arij*arij); in k_born_coul_wolf_fast() local
271 numtyp dvdrr = (erfcc/rsq + (numtyp)2.0*alf/MY_PIS * erfcd/r) + f_shift; in k_born_coul_wolf_fast()
/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/lib/gpu/
H A Dlal_coul_dsf.cu102 numtyp erfcd = ucl_exp(-alpha*alpha*rsq); in k_coul_dsf() local
104 erfcc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * erfcd; in k_coul_dsf()
105 forcecoul = prefactor * (erfcc + (numtyp)2.0*alpha/MY_PIS*r*erfcd + in k_coul_dsf()
203 numtyp erfcd = ucl_exp(-alpha*alpha*rsq); in k_coul_dsf_fast() local
205 erfcc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * erfcd; in k_coul_dsf_fast()
206 forcecoul = prefactor * (erfcc + (numtyp)2.0*alpha/MY_PIS*r*erfcd + in k_coul_dsf_fast()
H A Dlal_lj_dsf.cu119 numtyp erfcd = ucl_exp(-alpha*alpha*rsq); in k_lj_dsf() local
121 erfcc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * erfcd; in k_lj_dsf()
122 forcecoul = prefactor * (erfcc + (numtyp)2.0*alpha/MY_PIS*r*erfcd + in k_lj_dsf()
246 numtyp erfcd = ucl_exp(-alpha*alpha*rsq); in k_lj_dsf_fast() local
248 erfcc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * erfcd; in k_lj_dsf_fast()
249 forcecoul = prefactor * (erfcc + (numtyp)2.0*alpha/MY_PIS*r*erfcd + in k_lj_dsf_fast()
H A Dlal_born_coul_wolf.cu123 numtyp erfcd = ucl_exp(-arij*arij); in k_born_wolf() local
129 numtyp dvdrr = (erfcc/rsq + (numtyp)2.0*alf/MY_PIS * erfcd/r) + f_shift; in k_born_wolf()
255 numtyp erfcd = ucl_exp(-arij*arij); in k_born_wolf_fast() local
261 numtyp dvdrr = (erfcc/rsq + (numtyp)2.0*alf/MY_PIS * erfcd/r) + f_shift; in k_born_wolf_fast()
/dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-PAIR/
H A Dpair_born_coul_dsf.cpp75 double prefactor,erfcc,erfcd,arg; in compute() local
135 erfcd = MathSpecial::expmsq(arg); in compute()
136 erfcc = MathSpecial::my_erfcx(arg) * erfcd; in compute()
137 forcecoul = prefactor * (erfcc/r + 2.0*alpha/MY_PIS * erfcd + in compute()
287 double erfcd = exp(-alpha*alpha*cut_coul*cut_coul); in init_style() local
288 f_shift = -(erfcc/cut_coulsq + 2.0/MY_PIS*alpha*erfcd/cut_coul); in init_style()
453 double erfcc,erfcd,arg; in single() local
462 erfcd = MathSpecial::expmsq(arg); in single()
463 erfcc = MathSpecial::my_erfcx(arg) * erfcd; in single()
465 forcecoul = prefactor * (erfcc/r + 2.0*alpha/MY_PIS*erfcd + in single()
H A Dpair_lj_cut_coul_dsf.cpp81 double prefactor,erfcc,erfcd,t; in compute() local
142 erfcd = exp(-alpha*alpha*r*r); in compute()
144 erfcc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * erfcd; in compute()
145 forcecoul = prefactor * (erfcc/r + 2.0*alpha/MY_PIS * erfcd + in compute()
280 double erfcd = exp(-alpha*alpha*cut_coul*cut_coul); in init_style() local
281 f_shift = -(erfcc/cut_coulsq + 2.0/MY_PIS*alpha*erfcd/cut_coul); in init_style()
437 double r2inv,r6inv,r,erfcc,erfcd,prefactor; in single() local
450 erfcd = exp(-alpha*alpha*r*r); in single()
451 forcecoul = prefactor * (erfcc/r + 2.0*alpha/MY_PIS * erfcd + in single()
H A Dpair_born_coul_wolf.cpp76 double erfcc,erfcd,v_sh,dvdrr,e_self,e_shift,f_shift,qisq; in compute() local
138 erfcd = exp(-alf*alf*r*r); in compute()
140 dvdrr = (erfcc/rsq + 2.0*alf/MY_PIS * erfcd/r) + f_shift; in compute()
452 double e_shift,f_shift,dvdrr,erfcc,erfcd; in single() local
463 erfcd = exp(-alf*alf*r*r); in single()
464 dvdrr = (erfcc/rsq + 2.0*alf/MY_PIS * erfcd/r) + f_shift; in single()
/dports/science/lammps/lammps-stable_29Sep2021/src/OPENMP/
H A Dpair_coul_dsf_omp.cpp93 double prefactor,erfcc,erfcd,t; in eval() local
143 erfcd = exp(-alpha*alpha*rsq); in eval()
145 erfcc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * erfcd; in eval()
146 forcecoul = prefactor * (erfcc/r + 2.0*alpha/MY_PIS * erfcd + in eval()
H A Dpair_lj_cut_coul_dsf_omp.cpp95 double prefactor,erfcc,erfcd,t; in eval() local
156 erfcd = exp(-alpha*alpha*r*r); in eval()
158 erfcc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * erfcd; in eval()
159 forcecoul = prefactor * (erfcc/r + 2.0*alpha/MY_PIS * erfcd + in eval()
H A Dpair_coul_wolf_omp.cpp89 double erfcc,erfcd,v_sh,dvdrr,e_self,e_shift,f_shift,qisq; in eval() local
143 erfcd = exp(-alf*alf*r*r); in eval()
145 dvdrr = (erfcc/rsq + 2.0*alf/MY_PIS * erfcd/r) + f_shift; in eval()
H A Dpair_lj_cut_coul_wolf_omp.cpp87 double prefactor,erfcc,erfcd,v_sh,dvdrr,e_self; in eval() local
151 erfcd = exp(-alf*alf*r*r); in eval()
153 dvdrr = (erfcc/rsq + 2.0*alf/MY_PIS * erfcd/r) + f_shift; in eval()
H A Dpair_born_coul_wolf_omp.cpp89 double erfcc,erfcd,v_sh,dvdrr,e_self,e_shift,f_shift,qisq; in eval() local
151 erfcd = exp(-alf*alf*r*r); in eval()
153 dvdrr = (erfcc/rsq + 2.0*alf/MY_PIS * erfcd/r) + f_shift; in eval()
/dports/science/lammps/lammps-stable_29Sep2021/src/KOKKOS/
H A Dpair_lj_cut_coul_dsf_kokkos.cpp226 const F_FLOAT erfcd = exp(-alpha*alpha*rsq); in compute_fcoul() local
228 const F_FLOAT erfcc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * erfcd; in compute_fcoul()
230 return prefactor * (erfcc/r + 2.0*alpha/MY_PIS * erfcd + r*f_shift) * in compute_fcoul()
247 const F_FLOAT erfcd = exp(-alpha*alpha*rsq); in compute_ecoul() local
249 const F_FLOAT erfcc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * erfcd; in compute_ecoul()
/dports/science/lammps/lammps-stable_29Sep2021/src/MOFFF/
H A Dpair_buck6d_coul_gauss_dsf.cpp86 double prefactor,erfcc,erfcd,arg; in compute() local
167 erfcd = MathSpecial::expmsq(arg); in compute()
168 erfcc = 1 - (MathSpecial::my_erfcx(arg) * erfcd); in compute()
170 forcecoul = prefactor * ((erfcc/r) - (2.0/MY_PIS*alpha_ij[itype][jtype]*erfcd) + in compute()
508 double erfcc,erfcd,prefactor,arg; in single() local
542 erfcd = MathSpecial::expmsq(arg); in single()
543 erfcc = 1 - (MathSpecial::my_erfcx(arg) * erfcd); in single()
544 forcecoul = prefactor * ((erfcc/r) - (2.0/MY_PIS*alpha_ij[itype][jtype]*erfcd) + in single()

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