/dports/science/lammps/lammps-stable_29Sep2021/src/DIELECTRIC/ |
H A D | pair_lj_long_coul_long_dielectric.cpp | 124 double g2 = g_ewald_6 * g_ewald_6, g6 = g2 * g2 * g2, g8 = g6 * g2; in compute() 315 double g2 = g_ewald_6 * g_ewald_6, g6 = g2 * g2 * g2, g8 = g6 * g2, *q = atom->q; in single()
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H A D | pppm_disp_dielectric.cpp | 438 energy_6 += - MY_PI*MY_PIS/(6*volume)*pow(g_ewald_6,3)*csumij + in compute() 439 1.0/12.0*pow(g_ewald_6,6)*csum; in compute() 452 double a = MY_PI*MY_PIS/(6*volume)*pow(g_ewald_6,3)*csumij; in compute() 472 eatom[i] += - MY_PI*MY_PIS/(6*volume)*pow(g_ewald_6,3)*csumi[tmp] + in compute() 473 1.0/12.0*pow(g_ewald_6,6)*cii[tmp]; in compute() 485 vatom[i][n] -= MY_PI*MY_PIS/(6*volume)*pow(g_ewald_6,3)*csumi[tmp]; in compute()
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/dports/science/lammps/lammps-stable_29Sep2021/src/KSPACE/ |
H A D | pair_buck_long_coul_long.h | 60 double g_ewald_6; variable
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H A D | pair_lj_long_coul_long.h | 60 double g_ewald_6; variable
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H A D | pair_buck_long_coul_long.cpp | 248 if (ewald_order&(1<<6)) g_ewald_6 = force->kspace->g_ewald_6; in init_style() 479 double g2 = g_ewald_6*g_ewald_6, g6 = g2*g2*g2, g8 = g6*g2; in compute() 811 double g2 = g_ewald_6*g_ewald_6, g6 = g2*g2*g2, g8 = g6*g2; in compute_outer() 985 double g2 = g_ewald_6*g_ewald_6, g6 = g2*g2*g2, g8 = g6*g2, *q = atom->q; in single()
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H A D | pair_lj_long_coul_long.cpp | 241 if (ewald_order&(1<<6)) g_ewald_6 = force->kspace->g_ewald_6; in init_style() 475 double g2 = g_ewald_6*g_ewald_6, g6 = g2*g2*g2, g8 = g6*g2; in compute() 804 double g2 = g_ewald_6*g_ewald_6, g6 = g2*g2*g2, g8 = g6*g2; in compute_outer() 975 double g2 = g_ewald_6*g_ewald_6, g6 = g2*g2*g2, g8 = g6*g2, *q = atom->q; in single()
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H A D | pppm_disp.cpp | 3204 double inv2ew = 2*g_ewald_6; in compute_qopt_6_ik() 3260 term *= g_ewald_6*g_ewald_6*g_ewald_6; in compute_qopt_6_ik() 3302 double inv2ew = 2*g_ewald_6; in compute_qopt_6_ad() 3357 term *= g_ewald_6*g_ewald_6*g_ewald_6; in compute_qopt_6_ad() 3563 g_ewald_old = g_ewald_6; in derivf_6() 3564 g_ewald_6 += h; in derivf_6() 3566 g_ewald_6 = g_ewald_old; in derivf_6() 3607 g_ewald_6 *= 2; in set_init_g6() 3616 g_ewald_6 *= 0.5; in set_init_g6() 3631 else gmin = g_ewald_6; in set_init_g6() [all …]
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H A D | pair_lj_long_tip4p_long.cpp | 126 double g2 = g_ewald_6*g_ewald_6, g6 = g2*g2*g2, g8 = g6*g2; in compute() 1038 double g2 = g_ewald_6*g_ewald_6, g6 = g2*g2*g2, g8 = g6*g2; in compute_outer()
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H A D | ewald_disp.cpp | 187 if (!gewaldflag_6) g_ewald_6 = 1.0; in init() 195 if (!gewaldflag_6) g_ewald_6 = 0.0; in init() 281 if (!gewaldflag_6) g_ewald_6 = g_ewald; in init()
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/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/ |
H A D | kspace.h | 91 double g_ewald,g_ewald_6; variable
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H A D | kspace.cpp | 429 g_ewald_6 = atof(arg[iarg+1]); in modify_params() 430 if (g_ewald_6 == 0.0) gewaldflag_6 = 0; in modify_params()
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H A D | pair.cpp | 531 double g_ewald_6 = force->kspace->g_ewald_6; in init_tables_disp() local 532 double g2 = g_ewald_6*g_ewald_6, g6 = g2*g2*g2, g8 = g6*g2; in init_tables_disp()
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/dports/science/lammps/lammps-stable_29Sep2021/src/ |
H A D | kspace.h | 77 double g_ewald, g_ewald_6; variable
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H A D | kspace.cpp | 518 g_ewald_6 = utils::numeric(FLERR,arg[iarg+1],false,lmp); in modify_params() 519 if (g_ewald_6 == 0.0) gewaldflag_6 = 0; in modify_params()
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H A D | pair.cpp | 557 double g_ewald_6 = force->kspace->g_ewald_6; in init_tables_disp() local 558 double g2 = g_ewald_6*g_ewald_6, g6 = g2*g2*g2, g8 = g6*g2; in init_tables_disp()
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/dports/science/lammps/lammps-stable_29Sep2021/src/OPT/ |
H A D | pair_lj_long_coul_long_opt.cpp | 561 double g2 = g_ewald_6*g_ewald_6, g6 = g2*g2*g2, g8 = g6*g2; in eval() 721 double g2 = g_ewald_6*g_ewald_6, g6 = g2*g2*g2, g8 = g6*g2; in eval_outer()
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/dports/science/lammps/lammps-stable_29Sep2021/src/OPENMP/ |
H A D | pair_lj_long_coul_long_omp.cpp | 661 double g2 = g_ewald_6*g_ewald_6, g6 = g2*g2*g2, g8 = g6*g2; in eval() 1011 double g2 = g_ewald_6*g_ewald_6, g6 = g2*g2*g2, g8 = g6*g2; in eval_outer()
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H A D | pair_buck_long_coul_long_omp.cpp | 664 double g2 = g_ewald_6*g_ewald_6, g6 = g2*g2*g2, g8 = g6*g2; in eval() 1020 double g2 = g_ewald_6*g_ewald_6, g6 = g2*g2*g2, g8 = g6*g2; in eval_outer()
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H A D | pppm_disp_omp.cpp | 239 double inv2ew = 2*g_ewald_6; in compute_gf_6() 244 numerator = -MY_PI*rtpi*g_ewald_6*g_ewald_6*g_ewald_6/(3.0); in compute_gf_6()
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H A D | pppm_disp_tip4p_omp.cpp | 235 double inv2ew = 2*g_ewald_6; in compute_gf_6() 240 numerator = -MY_PI*rtpi*g_ewald_6*g_ewald_6*g_ewald_6/(3.0); in compute_gf_6()
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H A D | pair_lj_long_tip4p_long_omp.cpp | 751 double g2 = g_ewald_6*g_ewald_6, g6 = g2*g2*g2, g8 = g6*g2; in eval() 1647 double g2 = g_ewald_6*g_ewald_6, g6 = g2*g2*g2, g8 = g6*g2; in eval_outer()
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/dports/science/lammps/lammps-stable_29Sep2021/src/INTEL/ |
H A D | pppm_disp_intel.cpp | 671 energy_6 += - MY_PI*MY_PIS/(6*volume)*pow(g_ewald_6,3)*csumij + in compute() 672 1.0/12.0*pow(g_ewald_6,6)*csum; in compute() 685 double a = MY_PI*MY_PIS/(6*volume)*pow(g_ewald_6,3)*csumij; in compute() 704 eatom[i] += - MY_PI*MY_PIS/(6*volume)*pow(g_ewald_6,3)*csumi[tmp] + in compute() 705 1.0/12.0*pow(g_ewald_6,6)*cii[tmp]; in compute() 717 pow(g_ewald_6,3)*csumi[tmp]; in compute()
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/dports/science/lammps/lammps-stable_29Sep2021/doc/src/ |
H A D | Errors_messages.rst | 703 LAMMPS failed to compute an initial guess for the PPPM_disp g_ewald_6 2376 *Could not adjust g_ewald_6*
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