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/dports/science/lammps/lammps-stable_29Sep2021/src/OPENMP/
H A Dpair_comb_omp.cpp93 double rsq,rsq1,rsq2; in eval() local
252 rsq1 = dot3(delr1,delr1); in eval()
254 if (rsq1 > params[iparam_ij].cutsq) continue; in eval()
277 rsq1 = dot3(delr1,delr1); in eval()
279 if (rsq1 > params[iparam_ij].cutsq) continue; in eval()
348 rsq1,rsq2,delr1,delr2,fi,fj,fk); in eval()
469 double rsq1 = dot3(delr1,delr1); in yasu_char() local
475 if (rsq1 > params[iparam_ij].lcutsq) continue; in yasu_char()
481 tri_point(rsq1,mr1,mr2,mr3,sr1,sr2,sr3,itype); in yasu_char()
507 double rsq1 = dot3(delr1,delr1); in yasu_char() local
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H A Dpair_tersoff_mod_omp.cpp95 double rsq,rsq1,rsq2; in eval() local
196 rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; in eval()
199 rsq1 += shift*shift + 2*sqrt(rsq1)*shift; in eval()
201 if (rsq1 > params[iparam_ij].cutsq) continue; in eval()
231 zeta_ij += zeta(&params[iparam_ijk],rsq1,rsq2,r1_hat,r2_hat); in eval()
236 force_zeta(&params[iparam_ij],rsq1,zeta_ij,fforce,prefactor,EFLAG,evdwl); in eval()
273 rsq1,rsq2,r1_hat,r2_hat,fi,fj,fk); in eval()
H A Dpair_tersoff_omp.cpp98 double rsq,rsq1,rsq2; in eval() local
209 rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; in eval()
212 rsq1 += shift*shift + 2*sqrt(rsq1)*shift; in eval()
214 if (rsq1 >= params[iparam_ij].cutsq) continue; in eval()
243 zeta_ij += zeta(&params[iparam_ijk],rsq1,rsq2,r1_hat,r2_hat); in eval()
248 force_zeta(&params[iparam_ij],rsq1,zeta_ij,fforce,prefactor,EFLAG,evdwl); in eval()
284 rsq1,rsq2,r1_hat,r2_hat,fi,fj,fk); in eval()
H A Dpair_tersoff_mod_c_omp.cpp95 double rsq,rsq1,rsq2; in eval() local
196 rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; in eval()
199 rsq1 += shift*shift + 2*sqrt(rsq1)*shift; in eval()
201 if (rsq1 > params[iparam_ij].cutsq) continue; in eval()
231 zeta_ij += zeta(&params[iparam_ijk],rsq1,rsq2,r1_hat,r2_hat); in eval()
236 force_zeta(&params[iparam_ij],rsq1,zeta_ij,fforce,prefactor,EFLAG,evdwl); in eval()
273 rsq1,rsq2,r1_hat,r2_hat,fi,fj,fk); in eval()
H A Dangle_cosine_delta_omp.cpp87 double rsq1,rsq2,r1,r2,c,a,cot,a11,a12,a22,b11,b12,b22,c0,s0,s; in eval() local
107 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in eval()
108 r1 = sqrt(rsq1); in eval()
147 a11 = a*c / rsq1; in eval()
151 b11 = -a*c*cot / rsq1; in eval()
H A Dangle_class2_omp.cpp89 double rsq1,rsq2,r1,r2,c,s,a,a11,a12,a22,b1,b2; in eval() local
110 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in eval()
111 r1 = sqrt(rsq1); in eval()
145 a11 = a*c / rsq1; in eval()
181 aa11 = aa1 * c / rsq1; in eval()
183 aa21 = aa2 * c / rsq1; in eval()
H A Dangle_cosine_omp.cpp87 double rsq1,rsq2,r1,r2,c,a,a11,a12,a22; in eval() local
107 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in eval()
108 r1 = sqrt(rsq1); in eval()
131 a11 = a*c / rsq1; in eval()
H A Dangle_cosine_shift_omp.cpp87 double rsq1,rsq2,r1,r2,c,s,cps,a11,a12,a22; in eval() local
107 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in eval()
108 r1 = sqrt(rsq1); in eval()
136 a11 = (-kcos +ksin*cps )*c/ rsq1; in eval()
H A Dangle_harmonic_omp.cpp88 double rsq1,rsq2,r1,r2,c,s,a,a11,a12,a22; in eval() local
108 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in eval()
109 r1 = sqrt(rsq1); in eval()
140 a11 = a*c / rsq1; in eval()
H A Dangle_table_omp.cpp87 double rsq1,rsq2,r1,r2,c,s,a,a11,a12,a22; in eval() local
108 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in eval()
109 r1 = sqrt(rsq1); in eval()
140 a11 = a*c / rsq1; in eval()
H A Dangle_fourier_omp.cpp88 double rsq1,rsq2,r1,r2,c,c2,a,a11,a12,a22; in eval() local
108 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in eval()
109 r1 = sqrt(rsq1); in eval()
136 a11 = a*c / rsq1; in eval()
H A Dangle_cosine_squared_omp.cpp88 double rsq1,rsq2,r1,r2,c,a,a11,a12,a22; in eval() local
108 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in eval()
109 r1 = sqrt(rsq1); in eval()
136 a11 = a*c / rsq1; in eval()
H A Dangle_cosine_shift_exp_omp.cpp87 double rsq1,rsq2,r1,r2,c,s,a11,a12,a22; in eval() local
108 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in eval()
109 r1 = sqrt(rsq1); in eval()
152 a11 = ff*c/ rsq1; in eval()
H A Dangle_fourier_simple_omp.cpp94 double rsq1, rsq2, r1, r2, c, cn, th, nth, a, a11, a12, a22; in eval() local
114 rsq1 = delx1 * delx1 + dely1 * dely1 + delz1 * delz1; in eval()
115 r1 = sqrt(rsq1); in eval()
159 a11 = a * c / rsq1; in eval()
H A Dangle_cosine_periodic_omp.cpp89 double rsq1,rsq2,r1,r2,c,a,a11,a12,a22; in eval() local
110 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in eval()
111 r1 = sqrt(rsq1); in eval()
167 a11 = a*c / rsq1; in eval()
H A Dangle_quartic_omp.cpp88 double rsq1,rsq2,r1,r2,c,s,a,a11,a12,a22; in eval() local
108 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in eval()
109 r1 = sqrt(rsq1); in eval()
145 a11 = a*c / rsq1; in eval()
H A Dangle_charmm_omp.cpp88 double rsq1,rsq2,r1,r2,c,s,a,a11,a12,a22; in eval() local
109 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in eval()
110 r1 = sqrt(rsq1); in eval()
160 a11 = a*c / rsq1; in eval()
/dports/science/lammps/lammps-stable_29Sep2021/src/MANYBODY/
H A Dpair_nb3b_harmonic.cpp79 double rsq1,rsq2; in compute() local
116 rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; in compute()
117 if (rsq1 > params[ijparam].cutsq) continue; in compute()
133 rsq1,rsq2,delr1,delr2,fj,fk,eflag,evdwl); in compute()
364 double rsq1, double rsq2, in threebody() argument
373 r1 = sqrt(rsq1); in threebody()
394 a11 = a*c / rsq1; in threebody()
/dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-MOLECULE/
H A Dangle_cosine_delta.cpp41 double rsq1,rsq2,r1,r2,c,a,cot,a11,a12,a22,b11,b12,b22,c0,s0,s; in compute() local
65 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute()
66 r1 = sqrt(rsq1); in compute()
105 a11 = a*c / rsq1; in compute()
109 b11 = -a*c*cot / rsq1; in compute()
H A Dangle_cosine_shift.cpp64 double rsq1,rsq2,r1,r2,c,s,cps,kcos,ksin,a11,a12,a22; in compute() local
88 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute()
89 r1 = sqrt(rsq1); in compute()
117 a11 = (-kcos +ksin*cps )*c/ rsq1; in compute()
/dports/science/lammps/lammps-stable_29Sep2021/src/KOKKOS/
H A Dpair_sw_kokkos.cpp322 if (rsq1 >= d_params[ijparam].cutsq) continue; in operator ()()
343 rsq1,rsq2,delr1,delr2,fj,fk,eflag,evdwl); in operator ()()
444 if (rsq1 >= d_params[ijparam].cutsq) continue; in operator ()()
461 rsq1,rsq2,delr1,delr2,fj,fk,eflag,evdwl); in operator ()()
525 if (rsq1 >= d_params[jiparam].cutsq) continue; in operator ()()
546 rsq1,rsq2,delr1,delr2,fj,fk,eflag,evdwl); in operator ()()
549 rsq1,rsq2,delr1,delr2,fj); in operator ()()
699 r1 = sqrt(rsq1); in threebody()
700 rinvsq1 = 1.0/rsq1; in threebody()
756 r1 = sqrt(rsq1); in threebodyj()
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/dports/science/lammps/lammps-stable_29Sep2021/src/MOLECULE/
H A Dangle_cosine.cpp54 double rsq1,rsq2,r1,r2,c,a,a11,a12,a22; in compute() local
78 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute()
79 r1 = sqrt(rsq1); in compute()
102 a11 = a*c / rsq1; in compute()
H A Dangle_cosine_squared.cpp64 double rsq1,rsq2,r1,r2,c,a,a11,a12,a22; in compute() local
88 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute()
89 r1 = sqrt(rsq1); in compute()
116 a11 = a*c / rsq1; in compute()
H A Dangle_harmonic.cpp60 double rsq1,rsq2,r1,r2,c,s,a,a11,a12,a22; in compute() local
84 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute()
85 r1 = sqrt(rsq1); in compute()
116 a11 = a*c / rsq1; in compute()
/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/lib/gpu/
H A Dlal_sw.cu221 numtyp r1 = ucl_sqrt(rsq1); \
222 numtyp rinvsq1 = ucl_recip(rsq1); \
274 numtyp r1 = ucl_sqrt(rsq1); \
275 numtyp rinvsq1 = ucl_recip(rsq1); \
362 numtyp rsq1 = delr1x*delr1x+delr1y*delr1y+delr1z*delr1z; in k_sw_three_center() local
364 if (rsq1 > sw_cutsq) continue; in k_sw_three_center()
460 numtyp rsq1 = delr1x*delr1x+delr1y*delr1y+delr1z*delr1z; in k_sw_three_end() local
462 if (rsq1 > sw_cutsq) continue; in k_sw_three_end()
570 numtyp rsq1 = delr1x*delr1x+delr1y*delr1y+delr1z*delr1z; in k_sw_three_end_vatom() local
572 if (rsq1 > sw_cutsq) continue; in k_sw_three_end_vatom()

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