| /dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/Tersoff_LAMMPS__MD_077075034781_004/ |
| H A D | pair_tersoff_zbl.cpp | 112 >> temp_params_zbl_2.ZBLexpscale) { in read_params()
126 temp_params_zbl_2.ZBLexpscale *= inv_length_conv; in read_params()
203 if (temp_params_zbl_2.ZBLexpscale < 0) in prepare_params()
286 const double ZBLexpscale = params_zbl_2(itype,jtype).ZBLexpscale; in repulsive() local
304 const double f_F = F_fermi(r, ZBLexpscale, ZBLcut); in repulsive()
325 const double ZBLexpscale = params_zbl_2(itype,jtype).ZBLexpscale; in ters_fa() local
340 const double ZBLexpscale = params_zbl_2(itype,jtype).ZBLexpscale; in ters_fa_d() local
343 const double f_F = F_fermi(r, ZBLexpscale, ZBLcut); in ters_fa_d()
355 return 1.0 / (1.0 + exp(-ZBLexpscale * (r - ZBLcut))); in F_fermi()
364 return ZBLexpscale * exp(-ZBLexpscale * (r - ZBLcut)) / in F_fermi_d()
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| H A D | pair_tersoff_zbl.hpp | 44 double ZBLexpscale; member
54 ZBLcut(N,N), ZBLexpscale(N,N) {} in KIMParamsZBL()
62 ZBLexpscale(i,j) = p2(i,j).ZBLexpscale; in from_params()
72 p2(i,j).ZBLexpscale = ZBLexpscale(i,j); in to_params()
76 Array2D<double> ZBLcut, ZBLexpscale; member
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| H A D | model_driver_Tersoff.cpp | 625 REGZBL(ZBLexpscale, ZBLexpscale, in units of inverse length.); in reg_params()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/OPENMP/ |
| H A D | pair_tersoff_zbl_omp.cpp | 155 params[nparams].ZBLexpscale = values.next_double(); in read_file()
185 params[nparams].ZBLexpscale < 0.0) in read_file()
214 F_fermi(r,param->ZBLexpscale,param->ZBLcut); in force_zeta()
219 F_fermi(r,param->ZBLexpscale,param->ZBLcut) - in force_zeta()
220 ters_fc_d(r,param) * F_fermi(r,param->ZBLexpscale,param->ZBLcut) in force_zeta()
221 - ters_fc(r,param) * F_fermi_d(r,param->ZBLexpscale,param->ZBLcut)); in force_zeta()
263 fforce = -(-F_fermi_d(r,param->ZBLexpscale,param->ZBLcut) * eng_ZBL + in repulsive()
265 F_fermi_d(r,param->ZBLexpscale,param->ZBLcut)*eng_ters + in repulsive()
266 F_fermi(r,param->ZBLexpscale,param->ZBLcut)*fforce_ters) / r; in repulsive()
269 eng = (1.0 - F_fermi(r,param->ZBLexpscale,param->ZBLcut))*eng_ZBL + in repulsive()
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| /dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/Tersoff_LAMMPS__MD_077075034781_004/helpers/ |
| H A D | HenrikssonEtAl-JPhysCondMat25-2013.ini | 21 ZBLexpscale = 2.90 key
41 ZBLexpscale = 8 key
59 ZBLexpscale = 12 key
77 ZBLexpscale = 10.0 key
95 ZBLexpscale = 10.0 key
113 ZBLexpscale = 8.0 key
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| H A D | DevanathanEtAl_JNuclMater253_1998.ini | 24 ZBLexpscale = 14 key
41 ZBLexpscale = 14 key
51 ZBLexpscale = 14 key
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| H A D | tersoff2lammps.py | 131 ZBLexpscale = sec["ZBLexpscale"] variable
134 ZBLcut, ZBLexpscale]))
245 ZBLexpscale = sec12["ZBLexpscale"] variable
248 ZBLcut, ZBLexpscale]))
325 ZBLexpscale = sec["ZBLexpscale"] variable
328 ZBLcut, ZBLexpscale]))
420 ZBLexpscale = sec12["ZBLexpscale"] variable
423 ZBLcut, ZBLexpscale]))
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| /dports/science/lammps/lammps-stable_29Sep2021/src/GPU/ |
| H A D | pair_tersoff_zbl_gpu.cpp | 165 double *beta, *powern, *Z_i, *Z_j, *ZBLcut, *ZBLexpscale, *_cutsq; in init_style() local
170 beta = powern = Z_i = Z_j = ZBLcut = ZBLexpscale = _cutsq = nullptr; in init_style()
193 memory->create(ZBLexpscale,nparams,"pair:ZBLexpscale"); in init_style()
218 ZBLexpscale[i] = params[i].ZBLexpscale; in init_style()
229 beta, powern, Z_i, Z_j, ZBLcut, ZBLexpscale, in init_style()
253 memory->destroy(ZBLexpscale); in init_style()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/MANYBODY/ |
| H A D | pair_gw_zbl.cpp | 135 params[nparams].ZBLexpscale = values.next_double(); in read_file()
159 params[nparams].ZBLcut < 0.0 || params[nparams].ZBLexpscale < 0.0) in read_file()
244 return 1.0 / (1.0 + exp(-param->ZBLexpscale*(r-param->ZBLcut))); in F_fermi()
253 return param->ZBLexpscale*exp(-param->ZBLexpscale*(r-param->ZBLcut)) / in F_fermi_d()
254 pow(1.0 + exp(-param->ZBLexpscale*(r-param->ZBLcut)),2.0); in F_fermi_d()
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| H A D | pair_tersoff_zbl.cpp | 137 params[nparams].ZBLexpscale = values.next_double(); in read_file()
167 params[nparams].ZBLexpscale < 0.0) in read_file()
252 return 1.0 / (1.0 + exp(-param->ZBLexpscale*(r-param->ZBLcut))); in F_fermi()
261 return param->ZBLexpscale*exp(-param->ZBLexpscale*(r-param->ZBLcut)) / in F_fermi_d()
262 square(1.0 + exp(-param->ZBLexpscale*(r-param->ZBLcut))); in F_fermi_d()
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| H A D | pair_gw.h | 51 double ZBLcut, ZBLexpscale; member
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| H A D | pair_tersoff.h | 53 double ZBLcut, ZBLexpscale; member
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| H A D | pair_extep.h | 52 double ZBLcut, ZBLexpscale; member
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| /dports/science/openkim-models/openkim-models-2021-01-28/simulator-models/Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000/ |
| H A D | FeC_Henriksson_2013.tersoff.zbl | 15 # ZBLexpscale=scaling parameter in exponential of smoothing function=b_f
21 # ZBLexpscale = 1/Angstroms
28 # Z_i, Z_j, ZBLcut, ZBLexpscale
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| /dports/science/lammps/lammps-stable_29Sep2021/potentials/ |
| H A D | SiC.tersoff.zbl | 10 # ZBLcut is the ZBL cutoff parameter (should be less than 1.0 angstrom), ZBLexpscale is the scaling…
17 … gamma, lambda3, c, d, h, n, beta, lambda2, X_ij*B, R, D, lambda1, A, Z_i, Z_j, ZBLcut, ZBLexpscale
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| H A D | SiC.gw.zbl | 10 #E1 E2 E3 m gamma lambda3 c d h n beta lambda2 B R D lambda1 A Z_i, Z_j, ZBLcut, ZBLexpscale
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| /dports/science/openkim-models/openkim-models-2021-01-28/simulator-models/Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000/ |
| H A D | SiC.tersoff.zbl | 10 # ZBLcut is the ZBL cutoff parameter (should be less than 1.0 angstrom), ZBLexpscale is the scaling…
17 … gamma, lambda3, c, d, h, n, beta, lambda2, X_ij*B, R, D, lambda1, A, Z_i, Z_j, ZBLcut, ZBLexpscale
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| /dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/lib/cuda/ |
| H A D | pair_tersoff_cuda_cu.h | 37 F_FLOAT ZBLcut, ZBLexpscale; member
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| /dports/science/lammps/lammps-stable_29Sep2021/src/KOKKOS/ |
| H A D | pair_tersoff_zbl_kokkos.h | 156 … bigr=0;bigd=0;lam1=0;biga=0;cutsq=0;c1=0;c2=0;c3=0;c4=0;Z_i=0;Z_j=0;ZBLcut=0;ZBLexpscale=0;}; in params_ters()
159 … bigr=0;bigd=0;lam1=0;biga=0;cutsq=0;c1=0;c2=0;c3=0;c4=0;Z_i=0;Z_j=0;ZBLcut=0;ZBLexpscale=0;}; in params_ters()
161 bigd, lam1, biga, cutsq, c1, c2, c3, c4, Z_i, Z_j, ZBLcut, ZBLexpscale; member
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| H A D | pair_tersoff_zbl_kokkos.cpp | 162 k_params.h_view(i,j,k).ZBLexpscale = params[m].ZBLexpscale; in setup_params()
1213 return 1.0 / (1.0 + exp(-paramskk(i,j,k).ZBLexpscale * in fermi_k()
1224 return paramskk(i,j,k).ZBLexpscale * exp(-paramskk(i,j,k).ZBLexpscale * in fermi_d_k()
1226 pow(1.0 + exp(-paramskk(i,j,k).ZBLexpscale * in fermi_d_k()
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| /dports/science/openkim-models/openkim-models-2021-01-28/simulator-models/Sim_LAMMPS_TersoffZBL_ByggmastarGranberg_2020_Fe__SM_958863895234_000/ |
| H A D | Fe_Byggmastar.tersoff.zbl | 10 … lambda2 B R D lambda1 A Z_i Z_j ZBLcut ZBLexpscale
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| /dports/science/lammps/lammps-stable_29Sep2021/lib/gpu/ |
| H A D | lal_tersoff_zbl.h | 49 const double* ZBLcut, const double* ZBLexpscale, const double global_e,
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| H A D | lal_tersoff_zbl.cpp | 58 const double* ZBLexpscale, const double global_e, in init() argument
201 dview[i].w=static_cast<numtyp>(ZBLexpscale[i]); in init()
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| /dports/science/openkim-models/openkim-models-2021-01-28/simulator-models/Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000/ |
| H A D | SiC.gw.zbl | 10 #E1 E2 E3 m gamma lambda3 c d h n beta lambda2 B R D lambda1 A Z_i, Z_j, ZBLcut, ZBLexpscale
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| /dports/science/openkim-models/openkim-models-2021-01-28/simulator-models/Sim_LAMMPS_ModifiedTersoff_ByggmastarHodilleFerro_2018_BeO__SM_305223021383_000/ |
| H A D | Be-O.tersoff.zbl | 12 … lambda2 B R D lambda1 A Z_i Z_j ZBLcut ZBLexpscale
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