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/dports/science/lammps/lammps-stable_29Sep2021/lib/gpu/
H A Dlal_coul_long_cs.cu116 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()
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H A Dlal_born_coul_long_cs.cu127 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()
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H A Dlal_coul_long.cu98 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()
H A Dlal_dipole_long_lj.cu309 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()
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H A Dlal_lj_sdk_long.cu121 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()
H A Dlal_lj_class2_long.cu114 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()
H A Dlal_lj_coul_long.cu112 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()
H A Dlal_lj_expand_coul_long.cu116 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()
/dports/science/lammps/lammps-stable_29Sep2021/src/CORESHELL/
H A Dpair_coul_long_cs.cpp58 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()
H A Dpair_born_coul_long_cs.cpp58 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()
H A Dpair_buck_coul_long_cs.cpp58 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()
H A Dpair_lj_cut_coul_long_cs.cpp60 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()
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H A Dpair_lj_class2_coul_long_cs.cpp55 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()
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/dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-PAIR/
H A Dpair_coul_slater_long.cpp73 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()
/dports/science/lammps/lammps-stable_29Sep2021/src/SPIN/
H A Dpair_spin_dipole_long.cpp187 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()
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/dports/math/gretl/gretl-2021d/cephes/
H A Dndtri.c138 double expm2 = 0.13533528323661269189; /* exp(-2) */ in ndtri() local
155 if (y > (1.0 - expm2)) { in ndtri()
160 if (y > expm2) { in ndtri()
/dports/science/lammps/lammps-stable_29Sep2021/src/DIELECTRIC/
H A Dpair_lj_cut_coul_long_dielectric.cpp74 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()
H A Dpair_coul_long_dielectric.cpp68 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()
/dports/science/lammps/lammps-stable_29Sep2021/src/FEP/
H A Dpair_coul_long_soft.cpp75 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()
/dports/science/lammps/lammps-stable_29Sep2021/src/KSPACE/
H A Dpair_coul_long.cpp75 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()
/dports/science/lammps/lammps-stable_29Sep2021/src/GPU/
H A Dpair_coul_long_cs_gpu.cpp225 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()
H A Dpair_born_coul_long_cs_gpu.cpp227 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()
H A Dpair_lj_cut_dipole_long_gpu.cpp232 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()
/dports/science/lammps/lammps-stable_29Sep2021/src/OPT/
H A Dpair_lj_charmm_coul_long_opt.cpp79 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()
/dports/science/lammps/lammps-stable_29Sep2021/src/OPENMP/
H A Dpair_coul_long_soft_omp.cpp93 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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