Home
last modified time | relevance | path

Searched refs:erfcc (Results 1 – 25 of 42) sorted by relevance

12

/dports/science/lammps/lammps-stable_29Sep2021/src/
H A Dpair_coul_dsf.cpp67 double prefactor,erfcc,erfcd,t; in compute() local
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()
134 ecoul = prefactor * (erfcc - r*e_shift - rsq*f_shift); in compute()
212 double erfcc = erfc(alpha*cut_coul); in init_style() local
214 f_shift = -(erfcc/cut_coulsq + 2.0/MY_PIS*alpha*erfcd/cut_coul); in init_style()
215 e_shift = erfcc/cut_coul - f_shift*cut_coul; in init_style()
296 double r,erfcc,erfcd,prefactor,t; in single() local
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()
[all …]
H A Dpair_coul_wolf.cpp64 double erfcc,erfcd,v_sh,dvdrr,e_self,e_shift,f_shift,qisq; in compute() local
117 erfcc = erfc(alf*r); in compute()
119 v_sh = (erfcc - e_shift*r) * prefactor; 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
307 erfcc = erfc(alf*r); in single()
309 dvdrr = (erfcc/rsq + 2.0*alf/MY_PIS * erfcd/r) + f_shift; in single()
317 phicoul = prefactor * (erfcc-e_shift*r); in single()
/dports/science/lammps/lammps-stable_29Sep2021/lib/gpu/
H A Dlal_coul_dsf.cu86 numtyp factor_coul, r, prefactor, erfcc; 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()
118 numtyp e=prefactor*(erfcc-r*e_shift-rsq*f_shift-factor_coul); in k_coul_dsf()
188 numtyp factor_coul, r, prefactor, erfcc; 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()
220 numtyp e=prefactor*(erfcc-r*e_shift-rsq*f_shift-factor_coul); in k_coul_dsf_fast()
H A Dlal_lj_dsf.cu93 numtyp factor_lj, factor_coul, r, prefactor, erfcc; 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()
138 numtyp e=prefactor*(erfcc-r*e_shift-rsq*f_shift-factor_coul); in k_lj_dsf()
224 numtyp factor_lj, factor_coul, r, prefactor, erfcc; 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()
268 numtyp e=prefactor*(erfcc-r*e_shift-rsq*f_shift-factor_coul); in k_lj_dsf_fast()
H A Dlal_born_coul_wolf_cs.cu132 const acctyp erfcc = erfc(arij); in k_born_coul_wolf_cs() local
133 v_sh = (erfcc - e_shift*r)*prefactor; in k_born_coul_wolf_cs()
134 acctyp dvdrr = (erfcc/rsq + (numtyp)2.0*alf/MY_PIS * erfcd/r) + f_shift; in k_born_coul_wolf_cs()
272 const acctyp erfcc = erfc(arij); in k_born_coul_wolf_cs_fast() local
273 v_sh = (erfcc - e_shift*r)*prefactor; in k_born_coul_wolf_cs_fast()
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.cu130 const numtyp erfcc = erfc(arij); in k_born_coul_wolf() local
131 v_sh = (erfcc - e_shift*r)*prefactor; in k_born_coul_wolf()
132 numtyp dvdrr = (erfcc/rsq + (numtyp)2.0*alf/MY_PIS * erfcd/r) + f_shift; in k_born_coul_wolf()
269 const numtyp erfcc = erfc(arij); in k_born_coul_wolf_fast() local
270 v_sh = (erfcc - e_shift*r)*prefactor; in k_born_coul_wolf_fast()
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.cu83 numtyp factor_coul, r, prefactor, erfcc; 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()
116 numtyp e=prefactor*(erfcc-r*e_shift-rsq*f_shift); in k_coul_dsf()
184 numtyp factor_coul, r, prefactor, erfcc; 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()
217 numtyp e=prefactor*(erfcc-r*e_shift-rsq*f_shift); in k_coul_dsf_fast()
H A Dlal_lj_dsf.cu90 numtyp factor_lj, factor_coul, r, prefactor, erfcc; 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()
135 numtyp e=prefactor*(erfcc-r*e_shift-rsq*f_shift); in k_lj_dsf()
218 numtyp factor_lj, factor_coul, r, prefactor, erfcc; 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()
262 numtyp e=prefactor*(erfcc-r*e_shift-rsq*f_shift); in k_lj_dsf_fast()
H A Dlal_born_coul_wolf.cu108 numtyp forcecoul, forceborn, force, r6inv, prefactor, erfcc; in k_born_wolf() local
127 erfcc = erfc(arij); in k_born_wolf()
128 v_sh = (erfcc - e_shift*r)*prefactor; in k_born_wolf()
129 numtyp dvdrr = (erfcc/rsq + (numtyp)2.0*alf/MY_PIS * erfcd/r) + f_shift; in k_born_wolf()
240 numtyp forcecoul, forceborn, force, r6inv, prefactor, erfcc; in k_born_wolf_fast() local
259 erfcc = erfc(arij); in k_born_wolf_fast()
260 v_sh = (erfcc - e_shift*r)*prefactor; in k_born_wolf_fast()
261 numtyp dvdrr = (erfcc/rsq + (numtyp)2.0*alf/MY_PIS * erfcd/r) + f_shift; in k_born_wolf_fast()
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/include/
H A Dxc_erftab.fh22 double precision erf1,erf2,taux,erfcc,erfcco,erf1c,erf2c
31 erfcc(x)=taux(x)*
46 erf1c(x)=0.5d0*erfcc((x/(1d0-x*x))*alpha_erf1)
47 erf2c(x)=0.5d0*erfcc((x/(1d0-x*x)**2)*alpha_erf2)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/include/
H A Dxc_erftab.fh22 double precision erf1,erf2,taux,erfcc,erfcco,erf1c,erf2c
31 erfcc(x)=taux(x)*
46 erf1c(x)=0.5d0*erfcc((x/(1d0-x*x))*alpha_erf1)
47 erf2c(x)=0.5d0*erfcc((x/(1d0-x*x)**2)*alpha_erf2)
/dports/science/lammps/lammps-stable_29Sep2021/src/GPU/
H A Dpair_coul_dsf_gpu.cpp173 double erfcc = erfc(alpha*cut_coul); in init_style() local
175 f_shift = -(erfcc/cut_coulsq + 2.0/MY_PIS*alpha*erfcd/cut_coul); in init_style()
176 e_shift = erfcc/cut_coul - f_shift*cut_coul; in init_style()
213 double prefactor,erfcc,erfcd,t; in cpu_compute() local
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()
269 ecoul = prefactor * (erfcc - r*e_shift - rsq*f_shift); in cpu_compute()
H A Dpair_lj_cut_coul_dsf_gpu.cpp174 double erfcc = erfc(alpha*cut_coul); in init_style() local
176 f_shift = -(erfcc/cut_coulsq + 2.0/MY_PIS*alpha*erfcd/cut_coul); in init_style()
177 e_shift = erfcc/cut_coul - f_shift*cut_coul; in init_style()
215 double prefactor,erfcc,erfcd,t; in cpu_compute() local
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()
290 ecoul = prefactor * (erfcc - r*e_shift - rsq*f_shift); in cpu_compute()
/dports/science/lammps/lammps-stable_29Sep2021/src/CORESHELL/
H A Dpair_coul_wolf_cs.cpp46 double erfcc,erfcd,v_sh,dvdrr,e_self,e_shift,f_shift,qisq; in compute() local
102 erfcc = erfc(alf*r); in compute()
104 v_sh = (erfcc - e_shift*r) * prefactor; in compute()
105 dvdrr = (erfcc/rsq + 2.0*alf/MY_PIS * erfcd/r) + f_shift; in compute()
H A Dpair_born_coul_dsf_cs.cpp51 double prefactor,erfcc,erfcd,arg; in compute() local
112 erfcc = MathSpecial::my_erfcx(arg) * erfcd; in compute()
113 forcecoul = prefactor * (erfcc/r + 2.0*alpha/MY_PIS * erfcd + in compute()
139 ecoul = prefactor * (erfcc - r*e_shift - rsq*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
110 erfcc = erfc(alf*r); in compute()
112 v_sh = (erfcc - e_shift*r) * prefactor; in compute()
113 dvdrr = (erfcc/rsq + 2.0*alf/MY_PIS * erfcd/r) + f_shift; in compute()
/dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-PAIR/
H A Dpair_lj_cut_coul_dsf.cpp81 double prefactor,erfcc,erfcd,t; in compute() local
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()
168 ecoul = prefactor * (erfcc - r*e_shift - rsq*f_shift); in compute()
279 double erfcc = erfc(alpha*cut_coul); in init_style() local
281 f_shift = -(erfcc/cut_coulsq + 2.0/MY_PIS*alpha*erfcd/cut_coul); in init_style()
282 e_shift = erfcc/cut_coul - f_shift*cut_coul; in init_style()
437 double r2inv,r6inv,r,erfcc,erfcd,prefactor; in single() local
449 erfcc = erfc(alpha*r); in single()
451 forcecoul = prefactor * (erfcc/r + 2.0*alpha/MY_PIS * erfcd + in single()
[all …]
H A Dpair_born_coul_dsf.cpp75 double prefactor,erfcc,erfcd,arg; in compute() local
136 erfcc = MathSpecial::my_erfcx(arg) * erfcd; in compute()
137 forcecoul = prefactor * (erfcc/r + 2.0*alpha/MY_PIS * erfcd + in compute()
163 ecoul = prefactor * (erfcc - r*e_shift - rsq*f_shift); in compute()
286 double erfcc = erfc(alpha*cut_coul); in init_style() local
288 f_shift = -(erfcc/cut_coulsq + 2.0/MY_PIS*alpha*erfcd/cut_coul); in init_style()
289 e_shift = erfcc/cut_coul - f_shift*cut_coul; in init_style()
453 double erfcc,erfcd,arg; in single() local
463 erfcc = MathSpecial::my_erfcx(arg) * erfcd; in single()
465 forcecoul = prefactor * (erfcc/r + 2.0*alpha/MY_PIS*erfcd + in single()
[all …]
H A Dpair_born_coul_wolf.cpp76 double erfcc,erfcd,v_sh,dvdrr,e_self,e_shift,f_shift,qisq; in compute() local
137 erfcc = erfc(alf*r); in compute()
139 v_sh = (erfcc - e_shift*r) * prefactor; 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
462 erfcc = erfc(alf*r); in single()
464 dvdrr = (erfcc/rsq + 2.0*alf/MY_PIS * erfcd/r) + f_shift; in single()
481 phicoul = prefactor * (erfcc-e_shift*r); in single()
/dports/biology/protomol/protomol/framework/base/
H A Dmathutilities.cpp12 Real erfcc = 0.0; in myerf() local
17 …erfcc=t*exp(-z*z-1.26551223+t*(1.00002368+t*(.37409196+t*(.09678418+t*(-.18628806+t*(.27886807+t*(… in myerf()
19 erfcc=2.0-erfcc; in myerf()
22 return (1.0 - erfcc); in myerf()
/dports/science/lammps/lammps-stable_29Sep2021/src/OPENMP/
H A Dpair_coul_dsf_omp.cpp93 double prefactor,erfcc,erfcd,t; in eval() local
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()
161 ecoul = prefactor * (erfcc - r*e_shift - rsq*f_shift); 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
142 erfcc = erfc(alf*r); in eval()
144 v_sh = (erfcc - e_shift*r) * prefactor; 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
150 erfcc = erfc(alf*r); in eval()
152 v_sh = (erfcc - e_shift*r) * prefactor; in eval()
153 dvdrr = (erfcc/rsq + 2.0*alf/MY_PIS * erfcd/r) + f_shift; in eval()
H A Dpair_lj_cut_coul_dsf_omp.cpp95 double prefactor,erfcc,erfcd,t; in eval() local
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()
183 ecoul = prefactor * (erfcc - r*e_shift - rsq*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
150 erfcc = erfc(alf*r); in eval()
152 v_sh = (erfcc - e_shift*r) * prefactor; in eval()
153 dvdrr = (erfcc/rsq + 2.0*alf/MY_PIS * erfcd/r) + f_shift; in eval()

12