| /dports/science/lammps/lammps-stable_29Sep2021/src/ |
| H A D | force.cpp | 47 special_coul[1] = special_coul[2] = special_coul[3] = 0.0; in Force()
753 special_coul[1] = special_coul[2] = special_coul[3] = 0.0; in set_special()
763 special_coul[1] = 0.0; in set_special()
764 special_coul[2] = 0.0; in set_special()
772 special_coul[1] = 0.0; in set_special()
773 special_coul[2] = 0.0; in set_special()
774 special_coul[3] = 0.0; in set_special()
781 special_coul[1] = 0.0; in set_special()
782 special_coul[2] = 0.0; in set_special()
783 special_coul[3] = 1.0; in set_special()
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| H A D | pair_hybrid.cpp | 55 if (special_coul[m]) delete [] special_coul[m]; in ~PairHybrid()
63 delete [] special_coul; in ~PairHybrid()
279 if (special_coul[m]) delete [] special_coul[m]; in settings()
285 delete[] special_coul; in settings()
594 if (((force->special_coul[i] == 0.0) || (force->special_coul[i] == 1.0)) in init_style()
595 && (force->special_coul[i] != special_coul[istyle][i])) in init_style()
777 delete[] special_coul; in read_restart()
990 if (!special_coul[m]) special_coul[m] = new double[4]; in modify_special()
1000 if (!special_coul[m]) special_coul[m] = new double[4]; in modify_special()
1016 if (special_coul[m]) in set_special()
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| /dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/ |
| H A D | force.cpp | 88 special_coul[1] = special_coul[2] = special_coul[3] = 0.0; in Force()
680 special_coul[1] = 0.0; in set_special()
681 special_coul[2] = 0.0; in set_special()
689 special_coul[1] = 0.0; in set_special()
690 special_coul[2] = 0.0; in set_special()
691 special_coul[3] = 0.0; in set_special()
698 special_coul[1] = 0.0; in set_special()
699 special_coul[2] = 0.0; in set_special()
700 special_coul[3] = 1.0; in set_special()
707 special_coul[1] = 0.0; in set_special()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/KOKKOS/ |
| H A D | pair_coul_debye_kokkos.cpp | 111 special_coul[0] = force->special_coul[0]; in compute()
112 special_coul[1] = force->special_coul[1]; in compute()
113 special_coul[2] = force->special_coul[2]; in compute()
114 special_coul[3] = force->special_coul[3]; in compute()
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| H A D | pair_coul_cut_kokkos.cpp | 104 special_coul[0] = force->special_coul[0]; in compute()
105 special_coul[1] = force->special_coul[1]; in compute()
106 special_coul[2] = force->special_coul[2]; in compute()
107 special_coul[3] = force->special_coul[3]; in compute()
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| H A D | pair_lj_cut_coul_cut_kokkos.cpp | 109 special_coul[0] = force->special_coul[0]; in compute()
110 special_coul[1] = force->special_coul[1]; in compute()
111 special_coul[2] = force->special_coul[2]; in compute()
112 special_coul[3] = force->special_coul[3]; in compute()
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| H A D | pair_buck_coul_cut_kokkos.cpp | 117 special_coul[0] = force->special_coul[0]; in compute()
118 special_coul[1] = force->special_coul[1]; in compute()
119 special_coul[2] = force->special_coul[2]; in compute()
120 special_coul[3] = force->special_coul[3]; in compute()
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| H A D | pair_lj_class2_coul_cut_kokkos.cpp | 110 special_coul[0] = force->special_coul[0]; in compute()
111 special_coul[1] = force->special_coul[1]; in compute()
112 special_coul[2] = force->special_coul[2]; in compute()
113 special_coul[3] = force->special_coul[3]; in compute()
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| H A D | pair_lj_cut_coul_dsf_kokkos.cpp | 121 special_coul[0] = force->special_coul[0]; in compute()
122 special_coul[1] = force->special_coul[1]; in compute()
123 special_coul[2] = force->special_coul[2]; in compute()
124 special_coul[3] = force->special_coul[3]; in compute()
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| H A D | pair_lj_cut_coul_debye_kokkos.cpp | 113 special_coul[0] = force->special_coul[0]; in compute()
114 special_coul[1] = force->special_coul[1]; in compute()
115 special_coul[2] = force->special_coul[2]; in compute()
116 special_coul[3] = force->special_coul[3]; in compute()
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| H A D | pair_coul_dsf_kokkos.cpp | 109 special_coul[0] = force->special_coul[0]; in compute()
110 special_coul[1] = force->special_coul[1]; in compute()
111 special_coul[2] = force->special_coul[2]; in compute()
112 special_coul[3] = force->special_coul[3]; in compute()
259 const F_FLOAT factor_coul = special_coul[sbmask(j)]; in operator ()()
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| H A D | pair_coul_wolf_kokkos.cpp | 110 special_coul[0] = force->special_coul[0]; in compute()
111 special_coul[1] = force->special_coul[1]; in compute()
112 special_coul[2] = force->special_coul[2]; in compute()
113 special_coul[3] = force->special_coul[3]; in compute()
261 const F_FLOAT factor_coul = special_coul[sbmask(j)]; in operator ()()
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| H A D | pair_coul_long_kokkos.cpp | 120 special_coul[0] = force->special_coul[0]; in compute()
121 special_coul[1] = force->special_coul[1]; in compute()
122 special_coul[2] = force->special_coul[2]; in compute()
123 special_coul[3] = force->special_coul[3]; in compute()
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| H A D | pair_lj_charmm_coul_charmm_implicit_kokkos.cpp | 117 special_coul[0] = force->special_coul[0]; in compute()
118 special_coul[1] = force->special_coul[1]; in compute()
119 special_coul[2] = force->special_coul[2]; in compute()
120 special_coul[3] = force->special_coul[3]; in compute()
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| H A D | pair_lj_charmm_coul_charmm_kokkos.cpp | 118 special_coul[0] = force->special_coul[0]; in compute()
119 special_coul[1] = force->special_coul[1]; in compute()
120 special_coul[2] = force->special_coul[2]; in compute()
121 special_coul[3] = force->special_coul[3]; in compute()
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| H A D | pair_lj_gromacs_coul_gromacs_kokkos.cpp | 109 special_coul[0] = force->special_coul[0]; in compute()
110 special_coul[1] = force->special_coul[1]; in compute()
111 special_coul[2] = force->special_coul[2]; in compute()
112 special_coul[3] = force->special_coul[3]; in compute()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/CORESHELL/ |
| H A D | pair_lj_cut_coul_long_cs.cpp | 72 double *special_coul = force->special_coul; in compute() local
97 factor_coul = special_coul[sbmask(j)]; in compute()
209 double *special_coul = force->special_coul; in compute_inner() local
241 factor_coul = special_coul[sbmask(j)]; in compute_inner()
295 double *special_coul = force->special_coul; in compute_middle() local
332 factor_coul = special_coul[sbmask(j)]; in compute_middle()
395 double *special_coul = force->special_coul; in compute_outer() local
427 factor_coul = special_coul[sbmask(j)]; in compute_outer()
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| H A D | pair_lj_class2_coul_long_cs.cpp | 67 double *special_coul = force->special_coul; in compute() local
92 factor_coul = special_coul[sbmask(j)]; in compute()
206 double *special_coul = force->special_coul; in compute_inner() local
238 factor_coul = special_coul[sbmask(j)]; in compute_inner()
294 double *special_coul = force->special_coul; in compute_middle() local
331 factor_coul = special_coul[sbmask(j)]; in compute_middle()
396 double *special_coul = force->special_coul; in compute_outer() local
428 factor_coul = special_coul[sbmask(j)]; in compute_outer()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/INTEL/ |
| H A D | pair_buck_coul_cut_intel.cpp | 150 const flt_t * _noalias const special_coul = fc.special_coul; in eval() local
182 in(special_lj,special_coul:length(0) alloc_if(0) free_if(0)) \ in eval()
284 const flt_t factor_coul = special_coul[sbindex]; in eval()
464 fc.special_coul[i] = force->special_coul[i]; in pack_force_const()
465 fc.special_coul[0] = 1.0; in pack_force_const()
486 flt_t * special_coul = fc.special_coul; in pack_force_const() local
492 in(special_lj, special_coul: length(4) alloc_if(0) free_if(0)) \ in pack_force_const()
509 flt_t * ospecial_coul = special_coul; in set_ntypes()
537 flt_t * ospecial_coul = special_coul; in set_ntypes()
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| H A D | pair_lj_charmm_coul_charmm_intel.cpp | 150 const flt_t * _noalias const special_coul = fc.special_coul; in eval() local
192 in(special_lj,special_coul:length(0) alloc_if(0) free_if(0)) \ in eval()
367 const flt_t factor_coul = special_coul[sbindex]; in eval()
529 fc.special_coul[i] = force->special_coul[i]; in pack_force_const()
530 fc.special_coul[0] = 1.0; in pack_force_const()
547 flt_t * special_coul = fc.special_coul; in pack_force_const() local
552 in(special_lj, special_coul: length(4) alloc_if(0) free_if(0)) \ in pack_force_const()
567 flt_t * ospecial_coul = special_coul; in set_ntypes()
588 flt_t * ospecial_coul = special_coul; in set_ntypes()
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| H A D | pair_lj_charmm_coul_long_intel.cpp | 154 const flt_t * _noalias const special_coul = fc.special_coul; in eval() local
213 in(special_lj,special_coul:length(0) alloc_if(0) free_if(0)) \ in eval()
357 const flt_t adjust = ((flt_t)1.0 - special_coul[sbindex])* in eval()
379 const flt_t adjust = ((flt_t)1.0 - special_coul[sbindex]) * in eval()
599 fc.special_coul[i] = force->special_coul[i]; in pack_force_const()
600 fc.special_coul[0] = 1.0; in pack_force_const()
633 flt_t * special_coul = fc.special_coul; in pack_force_const() local
643 in(special_lj, special_coul: length(4) alloc_if(0) free_if(0)) \ in pack_force_const()
662 flt_t * ospecial_coul = special_coul; in set_ntypes()
702 flt_t * ospecial_coul = special_coul; in set_ntypes()
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| H A D | pair_lj_cut_coul_long_intel.cpp | 153 const flt_t * _noalias const special_coul = fc.special_coul; in eval() local
207 in(special_lj,special_coul:length(0) alloc_if(0) free_if(0)) \ in eval()
350 const flt_t adjust = ((flt_t)1.0 - special_coul[sbindex])* in eval()
372 const flt_t adjust = ((flt_t)1.0 - special_coul[sbindex]) * in eval()
555 fc.special_coul[i] = force->special_coul[i]; in pack_force_const()
556 fc.special_coul[0] = 1.0; in pack_force_const()
591 flt_t * special_coul = fc.special_coul; in pack_force_const() local
601 in(special_lj, special_coul: length(4) alloc_if(0) free_if(0)) \ in pack_force_const()
620 flt_t * ospecial_coul = special_coul; in set_ntypes()
660 flt_t * ospecial_coul = special_coul; in set_ntypes()
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| H A D | pair_buck_coul_long_intel.cpp | 151 const flt_t * _noalias const special_coul = fc.special_coul; in eval() local
206 in(special_lj,special_coul:length(0) alloc_if(0) free_if(0)) \ in eval()
350 const flt_t adjust = ((flt_t)1.0 - special_coul[sbindex])* in eval()
372 const flt_t adjust = ((flt_t)1.0 - special_coul[sbindex]) * in eval()
552 fc.special_coul[i] = force->special_coul[i]; in pack_force_const()
553 fc.special_coul[0] = 1.0; in pack_force_const()
590 flt_t * special_coul = fc.special_coul; in pack_force_const() local
601 in(special_lj, special_coul: length(4) alloc_if(0) free_if(0)) \ in pack_force_const()
621 flt_t * ospecial_coul = special_coul; in set_ntypes()
665 flt_t * ospecial_coul = special_coul; in set_ntypes()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/GPU/ |
| H A D | pair_coul_cut_gpu.cpp | 38 double *special_coul, const int nlocal,
165 force->special_coul, atom->nlocal, in init_style()
211 double *special_coul = force->special_coul; in cpu_compute() local
228 factor_coul = special_coul[sbmask(j)]; in cpu_compute()
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| H A D | pair_coul_debye_gpu.cpp | 38 double *special_coul, const int nlocal, const int nall,
166 force->special_coul, atom->nlocal, in init_style()
214 double *special_coul = force->special_coul; in cpu_compute() local
231 factor_coul = special_coul[sbmask(j)]; in cpu_compute()
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