/dports/science/lammps/lammps-stable_29Sep2021/src/ |
H A D | pair_coul_dsf.cpp | 67 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()
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H A D | pair_coul_wolf.cpp | 64 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()
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/dports/science/lammps/lammps-stable_29Sep2021/src/GPU/ |
H A D | pair_coul_dsf_gpu.cpp | 174 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()
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H A D | pair_lj_cut_coul_dsf_gpu.cpp | 175 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()
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H A D | pair_born_coul_wolf_gpu.cpp | 210 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()
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/dports/science/lammps/lammps-stable_29Sep2021/src/CORESHELL/ |
H A D | pair_born_coul_dsf_cs.cpp | 51 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()
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H A D | pair_coul_wolf_cs.cpp | 46 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()
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H A D | pair_born_coul_wolf_cs.cpp | 47 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()
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/dports/science/lammps/lammps-stable_29Sep2021/lib/gpu/ |
H A D | lal_coul_dsf.cu | 105 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()
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H A D | lal_lj_dsf.cu | 122 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()
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H A D | lal_born_coul_wolf_cs.cu | 128 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()
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H A D | lal_born_coul_wolf.cu | 126 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()
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/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/lib/gpu/ |
H A D | lal_coul_dsf.cu | 102 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()
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H A D | lal_lj_dsf.cu | 119 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()
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H A D | lal_born_coul_wolf.cu | 123 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()
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/dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-PAIR/ |
H A D | pair_born_coul_dsf.cpp | 75 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()
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H A D | pair_lj_cut_coul_dsf.cpp | 81 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()
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H A D | pair_born_coul_wolf.cpp | 76 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()
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/dports/science/lammps/lammps-stable_29Sep2021/src/OPENMP/ |
H A D | pair_coul_dsf_omp.cpp | 93 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()
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H A D | pair_lj_cut_coul_dsf_omp.cpp | 95 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()
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H A D | pair_coul_wolf_omp.cpp | 89 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()
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H A D | pair_lj_cut_coul_wolf_omp.cpp | 87 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()
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H A D | pair_born_coul_wolf_omp.cpp | 89 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()
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/dports/science/lammps/lammps-stable_29Sep2021/src/KOKKOS/ |
H A D | pair_lj_cut_coul_dsf_kokkos.cpp | 226 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()
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/dports/science/lammps/lammps-stable_29Sep2021/src/MOFFF/ |
H A D | pair_buck6d_coul_gauss_dsf.cpp | 86 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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