/dports/science/lammps/lammps-stable_29Sep2021/lib/gpu/ |
H A D | lal_coul_long_cs.cu | 116 numtyp expm2 = ucl_exp(-grij*grij); in k_coul_long_cs() local 119 _erfc = t * ((numtyp)1.0 + u*(B0+u*(B1+u*(B2+u*(B3+u*(B4+u*B5)))))) * expm2; in k_coul_long_cs() 121 force = prefactor * (_erfc + EWALD_F*grij*expm2 - ((numtyp)1.0-factor_coul)); in k_coul_long_cs() 128 numtyp expm2 = ucl_exp(-grij*grij); in k_coul_long_cs() local 131 _erfc = t * ((numtyp)1.0 + u*(B0+u*(B1+u*(B2+u*(B3+u*(B4+u*B5)))))) * expm2; in k_coul_long_cs() 133 force = prefactor*(_erfc + EWALD_F*grij*expm2); in k_coul_long_cs() 236 numtyp expm2 = ucl_exp(-grij*grij); in k_coul_long_cs_fast() local 239 _erfc = t * ((numtyp)1.0 + u*(B0+u*(B1+u*(B2+u*(B3+u*(B4+u*B5)))))) * expm2; in k_coul_long_cs_fast() 247 numtyp expm2 = ucl_exp(-grij*grij); in k_coul_long_cs_fast() local 250 _erfc = t * ((numtyp)1.0 + u*(B0+u*(B1+u*(B2+u*(B3+u*(B4+u*B5)))))) * expm2; in k_coul_long_cs_fast() [all …]
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H A D | lal_born_coul_long_cs.cu | 127 numtyp expm2 = ucl_exp(-grij*grij); in k_born_coul_long_cs() local 130 _erfc = t * ((numtyp)1.0 + u*(B0+u*(B1+u*(B2+u*(B3+u*(B4+u*B5)))))) * expm2; in k_born_coul_long_cs() 132 forcecoul = prefactor * (_erfc + EWALD_F*grij*expm2 - ((numtyp)1.0-factor_coul)); in k_born_coul_long_cs() 138 numtyp expm2 = ucl_exp(-grij*grij); in k_born_coul_long_cs() local 141 _erfc = t * ((numtyp)1.0 + u*(B0+u*(B1+u*(B2+u*(B3+u*(B4+u*B5)))))) * expm2; in k_born_coul_long_cs() 143 forcecoul = prefactor*(_erfc + EWALD_F*grij*expm2); in k_born_coul_long_cs() 271 numtyp expm2 = ucl_exp(-grij*grij); in k_born_coul_long_cs_fast() local 274 _erfc = t * ((numtyp)1.0 + u*(B0+u*(B1+u*(B2+u*(B3+u*(B4+u*B5)))))) * expm2; in k_born_coul_long_cs_fast() 282 numtyp expm2 = ucl_exp(-grij*grij); in k_born_coul_long_cs_fast() local 285 _erfc = t * ((numtyp)1.0 + u*(B0+u*(B1+u*(B2+u*(B3+u*(B4+u*B5)))))) * expm2; in k_born_coul_long_cs_fast() [all …]
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H A D | lal_coul_long.cu | 98 numtyp expm2 = ucl_exp(-grij*grij); in k_coul_long() local 100 _erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; in k_coul_long() 103 force = prefactor * (_erfc + EWALD_F*grij*expm2-factor_coul) * r2inv; in k_coul_long() 198 numtyp expm2 = ucl_exp(-grij*grij); in k_coul_long_fast() local 200 _erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; in k_coul_long_fast() 203 force = prefactor*(_erfc + EWALD_F*grij*expm2-factor_coul) * r2inv; in k_coul_long_fast()
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H A D | lal_dipole_long_lj.cu | 309 numtyp expm2 = ucl_exp(-grij*grij); in k_dipole_long_lj() local 323 b1 = (b0 + pre1*expm2) * r2inv; in k_dipole_long_lj() 324 b2 = ((numtyp)3.0*b1 + pre2*expm2) * r2inv; in k_dipole_long_lj() 325 b3 = ((numtyp)5.0*b2 + pre3*expm2) * r2inv; in k_dipole_long_lj() 364 d1 = (d0 + pre1*expm2) * r2inv; in k_dipole_long_lj() 365 d2 = ((numtyp)3.0*d1 + pre2*expm2) * r2inv; in k_dipole_long_lj() 366 d3 = ((numtyp)5.0*d2 + pre3*expm2) * r2inv; in k_dipole_long_lj() 563 numtyp expm2 = ucl_exp(-grij*grij); in k_dipole_long_lj_fast() local 577 b1 = (b0 + pre1*expm2) * r2inv; in k_dipole_long_lj_fast() 578 b2 = ((numtyp)3.0*b1 + pre2*expm2) * r2inv; in k_dipole_long_lj_fast() [all …]
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H A D | lal_lj_sdk_long.cu | 121 numtyp expm2 = ucl_exp(-grij*grij); in k_lj_sdk_long() local 123 _erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; in k_lj_sdk_long() 126 forcecoul = prefactor * (_erfc + EWALD_F*grij*expm2-factor_coul); in k_lj_sdk_long() 250 numtyp expm2 = ucl_exp(-grij*grij); in k_lj_sdk_long_fast() local 252 _erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; in k_lj_sdk_long_fast() 255 forcecoul = prefactor * (_erfc + EWALD_F*grij*expm2-factor_coul); in k_lj_sdk_long_fast()
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H A D | lal_lj_class2_long.cu | 114 numtyp expm2 = ucl_exp(-grij*grij); in k_lj_class2_long() local 116 _erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; in k_lj_class2_long() 119 forcecoul = prefactor * (_erfc + EWALD_F*grij*expm2-factor_coul); in k_lj_class2_long() 239 numtyp expm2 = ucl_exp(-grij*grij); in k_lj_class2_long_fast() local 241 _erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; in k_lj_class2_long_fast() 244 forcecoul = prefactor * (_erfc + EWALD_F*grij*expm2-factor_coul); in k_lj_class2_long_fast()
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H A D | lal_lj_coul_long.cu | 112 numtyp expm2 = ucl_exp(-grij*grij); in k_lj_coul_long() local 114 _erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; in k_lj_coul_long() 117 forcecoul = prefactor * (_erfc + EWALD_F*grij*expm2-factor_coul); in k_lj_coul_long() 233 numtyp expm2 = ucl_exp(-grij*grij); in k_lj_coul_long_fast() local 235 _erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; in k_lj_coul_long_fast() 238 forcecoul = prefactor * (_erfc + EWALD_F*grij*expm2-factor_coul); in k_lj_coul_long_fast()
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H A D | lal_lj_expand_coul_long.cu | 116 numtyp expm2 = ucl_exp(-grij*grij); in k_lj_expand_coul_long() local 118 _erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; in k_lj_expand_coul_long() 121 forcecoul = prefactor * (_erfc + EWALD_F*grij*expm2-factor_coul); in k_lj_expand_coul_long() 240 numtyp expm2 = ucl_exp(-grij*grij); in k_lj_expand_coul_long_fast() local 242 _erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; in k_lj_expand_coul_long_fast() 245 forcecoul = prefactor * (_erfc + EWALD_F*grij*expm2-factor_coul); in k_lj_expand_coul_long_fast()
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/dports/science/lammps/lammps-stable_29Sep2021/src/CORESHELL/ |
H A D | pair_coul_long_cs.cpp | 58 double grij,expm2,prefactor,t,erfc,u; in compute() local 113 expm2 = exp(-grij*grij); in compute() 116 erfc = t * (1.+u*(B0+u*(B1+u*(B2+u*(B3+u*(B4+u*B5)))))) * expm2; in compute() 118 forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - (1.0-factor_coul)); in compute() 124 expm2 = exp(-grij*grij); in compute() 127 erfc = t * (1.+u*(B0+u*(B1+u*(B2+u*(B3+u*(B4+u*B5)))))) * expm2; in compute() 129 forcecoul = prefactor * (erfc + EWALD_F*grij*expm2); in compute()
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H A D | pair_born_coul_long_cs.cpp | 58 double grij,expm2,prefactor,t,erfc,u; in compute() local 116 expm2 = exp(-grij*grij); in compute() 119 erfc = t * (1.+u*(B0+u*(B1+u*(B2+u*(B3+u*(B4+u*B5)))))) * expm2; in compute() 121 forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - (1.0-factor_coul)); in compute() 127 expm2 = exp(-grij*grij); in compute() 130 erfc = t * (1.+u*(B0+u*(B1+u*(B2+u*(B3+u*(B4+u*B5)))))) * expm2; in compute() 132 forcecoul = prefactor * (erfc + EWALD_F*grij*expm2); in compute()
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H A D | pair_buck_coul_long_cs.cpp | 58 double grij,expm2,prefactor,t,erfc,u; in compute() local 116 expm2 = exp(-grij*grij); in compute() 119 erfc = t * (1.+u*(B0+u*(B1+u*(B2+u*(B3+u*(B4+u*B5)))))) * expm2; in compute() 121 forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - (1.0-factor_coul)); in compute() 127 expm2 = exp(-grij*grij); in compute() 130 erfc = t * (1.+u*(B0+u*(B1+u*(B2+u*(B3+u*(B4+u*B5)))))) * expm2; in compute() 132 forcecoul = prefactor * (erfc + EWALD_F*grij*expm2); in compute()
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H A D | pair_lj_cut_coul_long_cs.cpp | 60 double grij,expm2,prefactor,t,erfc,u; in compute() local 118 expm2 = exp(-grij*grij); in compute() 121 erfc = t * (1.+u*(B0+u*(B1+u*(B2+u*(B3+u*(B4+u*B5)))))) * expm2; in compute() 129 expm2 = exp(-grij*grij); in compute() 132 erfc = t * (1.+u*(B0+u*(B1+u*(B2+u*(B3+u*(B4+u*B5)))))) * expm2; in compute() 134 forcecoul = prefactor * (erfc + EWALD_F*grij*expm2); in compute() 382 double grij,expm2,prefactor,t,erfc,u; in compute_outer() local 443 expm2 = exp(-grij*grij); in compute_outer() 446 erfc = t * (1.+u*(B0+u*(B1+u*(B2+u*(B3+u*(B4+u*B5)))))) * expm2; in compute_outer() 448 forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - 1.0); in compute_outer() [all …]
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H A D | pair_lj_class2_coul_long_cs.cpp | 55 double grij,expm2,prefactor,t,erfc,u; in compute() local 113 expm2 = exp(-grij*grij); in compute() 116 erfc = t * (1.+u*(B0+u*(B1+u*(B2+u*(B3+u*(B4+u*B5)))))) * expm2; in compute() 124 expm2 = exp(-grij*grij); in compute() 127 erfc = t * (1.+u*(B0+u*(B1+u*(B2+u*(B3+u*(B4+u*B5)))))) * expm2; in compute() 129 forcecoul = prefactor * (erfc + EWALD_F*grij*expm2); in compute() 383 double grij,expm2,prefactor,t,erfc,u; in compute_outer() local 444 expm2 = exp(-grij*grij); in compute_outer() 447 erfc = t * (1.+u*(B0+u*(B1+u*(B2+u*(B3+u*(B4+u*B5)))))) * expm2; in compute_outer() 449 forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - 1.0); in compute_outer() [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-PAIR/ |
H A D | pair_coul_slater_long.cpp | 73 double grij,expm2,prefactor,t,erfc; in compute() local 123 expm2 = exp(-grij*grij); in compute() 125 erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; in compute() 128 forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - slater_term); in compute() 351 double r2inv,r,grij,expm2,t,erfc,prefactor; in single() local 361 expm2 = exp(-grij*grij); in single() 363 erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; in single() 366 forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - slater_term); in single()
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/dports/science/lammps/lammps-stable_29Sep2021/src/SPIN/ |
H A D | pair_spin_dipole_long.cpp | 187 double grij,expm2,t,erfc; in compute() local 275 expm2 = exp(-grij*grij); in compute() 277 erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; in compute() 280 bij[1] = (bij[0] + pre1*expm2) * r2inv; in compute() 281 bij[2] = (3.0*bij[1] + pre2*expm2) * r2inv; in compute() 282 bij[3] = (5.0*bij[2] + pre3*expm2) * r2inv; in compute() 327 double r,rinv,r2inv,rsq,grij,expm2,t,erfc; in compute_single_pair() local 412 expm2 = exp(-grij*grij); in compute_single_pair() 417 bij[1] = (bij[0] + pre1*expm2) * r2inv; in compute_single_pair() 418 bij[2] = (3.0*bij[1] + pre2*expm2) * r2inv; in compute_single_pair() [all …]
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/dports/math/gretl/gretl-2021d/cephes/ |
H A D | ndtri.c | 138 double expm2 = 0.13533528323661269189; /* exp(-2) */ in ndtri() local 155 if (y > (1.0 - expm2)) { in ndtri() 160 if (y > expm2) { in ndtri()
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/dports/science/lammps/lammps-stable_29Sep2021/src/DIELECTRIC/ |
H A D | pair_lj_cut_coul_long_dielectric.cpp | 74 double grij, expm2, prefactor, t, erfc, prefactorE, efield_i, epot_i; in compute() local 155 expm2 = exp(-grij * grij); in compute() 157 erfc = t * (A1 + t * (A2 + t * (A3 + t * (A4 + t * A5)))) * expm2; in compute() 159 forcecoul = prefactor * (erfc + EWALD_F * grij * expm2); in compute() 163 efield_i = prefactorE * (erfc + EWALD_F * grij * expm2); in compute() 272 double r2inv, r6inv, r, grij, expm2, t, erfc, ei, ej, prefactor; in single() local 282 expm2 = exp(-grij * grij); in single() 284 erfc = t * (A1 + t * (A2 + t * (A3 + t * (A4 + t * A5)))) * expm2; in single() 286 forcecoul = prefactor * (erfc + EWALD_F * grij * expm2); in single()
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H A D | pair_coul_long_dielectric.cpp | 68 double grij, expm2, prefactor, t, erfc, prefactorE, efield_i; in compute() local 139 expm2 = exp(-grij * grij); in compute() 141 erfc = t * (A1 + t * (A2 + t * (A3 + t * (A4 + t * A5)))) * expm2; in compute() 143 forcecoul = prefactor * (erfc + EWALD_F * grij * expm2); in compute() 147 efield_i = prefactorE * (erfc + EWALD_F * grij * expm2); in compute()
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/dports/science/lammps/lammps-stable_29Sep2021/src/FEP/ |
H A D | pair_coul_long_soft.cpp | 75 double grij,expm2,prefactor,t,erfc; in compute() local 123 expm2 = exp(-grij*grij); in compute() 125 erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; in compute() 130 forcecoul = prefactor * (erfc + EWALD_F*grij*expm2); in compute() 352 double r,grij,expm2,t,erfc,prefactor; in single() local 359 expm2 = exp(-grij*grij); in single() 361 erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; in single() 367 forcecoul = prefactor * (erfc + EWALD_F*grij*expm2); in single()
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/dports/science/lammps/lammps-stable_29Sep2021/src/KSPACE/ |
H A D | pair_coul_long.cpp | 75 double grij, expm2, prefactor, t, erfc; in compute() local 124 expm2 = exp(-grij * grij); in compute() 126 erfc = t * (A1 + t * (A2 + t * (A3 + t * (A4 + t * A5)))) * expm2; in compute() 128 forcecoul = prefactor * (erfc + EWALD_F * grij * expm2); in compute() 336 double r2inv, r, grij, expm2, t, erfc, prefactor; in single() local 344 expm2 = exp(-grij * grij); in single() 346 erfc = t * (A1 + t * (A2 + t * (A3 + t * (A4 + t * A5)))) * expm2; in single() 348 forcecoul = prefactor * (erfc + EWALD_F * grij * expm2); in single()
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/dports/science/lammps/lammps-stable_29Sep2021/src/GPU/ |
H A D | pair_coul_long_cs_gpu.cpp | 225 double grij,expm2,prefactor,t,erfc,u; in cpu_compute() local 272 expm2 = exp(-grij*grij); in cpu_compute() 275 erfc = t * (1.+u*(B0+u*(B1+u*(B2+u*(B3+u*(B4+u*B5)))))) * expm2; in cpu_compute() 277 forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - (1.0-factor_coul)); in cpu_compute() 283 expm2 = exp(-grij*grij); in cpu_compute() 286 erfc = t * (1.+u*(B0+u*(B1+u*(B2+u*(B3+u*(B4+u*B5)))))) * expm2; in cpu_compute() 288 forcecoul = prefactor * (erfc + EWALD_F*grij*expm2); in cpu_compute()
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H A D | pair_born_coul_long_cs_gpu.cpp | 227 double grij,expm2,prefactor,t,erfc,u; in cpu_compute() local 277 expm2 = exp(-grij*grij); in cpu_compute() 280 erfc = t * (1.+u*(B0+u*(B1+u*(B2+u*(B3+u*(B4+u*B5)))))) * expm2; in cpu_compute() 282 forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - (1.0-factor_coul)); in cpu_compute() 288 expm2 = exp(-grij*grij); in cpu_compute() 291 erfc = t * (1.+u*(B0+u*(B1+u*(B2+u*(B3+u*(B4+u*B5)))))) * expm2; in cpu_compute() 293 forcecoul = prefactor * (erfc + EWALD_F*grij*expm2); in cpu_compute()
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H A D | pair_lj_cut_dipole_long_gpu.cpp | 232 double grij,expm2,t,erfc; in cpu_compute() local 288 expm2 = exp(-grij*grij); in cpu_compute() 290 erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; in cpu_compute() 302 b1 = (b0 + pre1*expm2) * r2inv; in cpu_compute() 303 b2 = (3.0*b1 + pre2*expm2) * r2inv; in cpu_compute() 304 b3 = (5.0*b2 + pre3*expm2) * r2inv; in cpu_compute() 343 d1 = (d0 + pre1*expm2) * r2inv; in cpu_compute() 344 d2 = (3.0*d1 + pre2*expm2) * r2inv; in cpu_compute() 345 d3 = (5.0*d2 + pre3*expm2) * r2inv; in cpu_compute()
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/dports/science/lammps/lammps-stable_29Sep2021/src/OPT/ |
H A D | pair_lj_charmm_coul_long_opt.cpp | 79 double grij,expm2,prefactor,t,erfc; in eval() local 159 expm2 = exp(-grij*grij); in eval() 163 expm2; in eval() 165 forcecoul = prefactor * (erfc + EWALD_F*grij*expm2); in eval() 248 expm2 = exp(-grij*grij); in eval() 252 expm2; in eval() 254 forcecoul = prefactor * (erfc + EWALD_F*grij*expm2); in eval()
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/dports/science/lammps/lammps-stable_29Sep2021/src/OPENMP/ |
H A D | pair_coul_long_soft_omp.cpp | 93 double grij,expm2,prefactor,t,erfc; in eval() local 141 expm2 = exp(-grij*grij); in eval() 143 erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; in eval() 148 forcecoul = prefactor * (erfc + EWALD_F*grij*expm2); in eval()
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