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Searched refs:g_ewald_6 (Results 1 – 23 of 23) sorted by relevance

/dports/science/lammps/lammps-stable_29Sep2021/src/DIELECTRIC/
H A Dpair_lj_long_coul_long_dielectric.cpp124 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()
H A Dpppm_disp_dielectric.cpp438 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()
/dports/science/lammps/lammps-stable_29Sep2021/src/KSPACE/
H A Dpair_buck_long_coul_long.h60 double g_ewald_6; variable
H A Dpair_lj_long_coul_long.h60 double g_ewald_6; variable
H A Dpair_buck_long_coul_long.cpp248 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()
H A Dpair_lj_long_coul_long.cpp241 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()
H A Dpppm_disp.cpp3204 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()
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H A Dpair_lj_long_tip4p_long.cpp126 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()
H A Dewald_disp.cpp187 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()
/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/
H A Dkspace.h91 double g_ewald,g_ewald_6; variable
H A Dkspace.cpp429 g_ewald_6 = atof(arg[iarg+1]); in modify_params()
430 if (g_ewald_6 == 0.0) gewaldflag_6 = 0; in modify_params()
H A Dpair.cpp531 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()
/dports/science/lammps/lammps-stable_29Sep2021/src/
H A Dkspace.h77 double g_ewald, g_ewald_6; variable
H A Dkspace.cpp518 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()
H A Dpair.cpp557 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()
/dports/science/lammps/lammps-stable_29Sep2021/src/OPT/
H A Dpair_lj_long_coul_long_opt.cpp561 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()
/dports/science/lammps/lammps-stable_29Sep2021/src/OPENMP/
H A Dpair_lj_long_coul_long_omp.cpp661 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()
H A Dpair_buck_long_coul_long_omp.cpp664 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()
H A Dpppm_disp_omp.cpp239 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()
H A Dpppm_disp_tip4p_omp.cpp235 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()
H A Dpair_lj_long_tip4p_long_omp.cpp751 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()
/dports/science/lammps/lammps-stable_29Sep2021/src/INTEL/
H A Dpppm_disp_intel.cpp671 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()
/dports/science/lammps/lammps-stable_29Sep2021/doc/src/
H A DErrors_messages.rst703 LAMMPS failed to compute an initial guess for the PPPM_disp g_ewald_6
2376 *Could not adjust g_ewald_6*