| /dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/Tersoff_LAMMPS__MD_077075034781_004/ |
| H A D | pair_tersoff_zbl.cpp | 111 >> temp_params_zbl_2.ZBLcut in read_params()
125 temp_params_zbl_2.ZBLcut *= length_conv; in read_params()
198 if (temp_params_zbl_2.ZBLcut < 0) in prepare_params()
256 outfile << kim_params_zbl.ZBLcut(i,j) << " "; in write_params()
287 const double ZBLcut = params_zbl_2(itype,jtype).ZBLcut; in repulsive() local
304 const double f_F = F_fermi(r, ZBLexpscale, ZBLcut); in repulsive()
326 const double ZBLcut = params_zbl_2(itype,jtype).ZBLcut; in ters_fa() local
341 const double ZBLcut = params_zbl_2(itype,jtype).ZBLcut; 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()
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| H A D | pair_tersoff_zbl.hpp | 43 double ZBLcut; member
54 ZBLcut(N,N), ZBLexpscale(N,N) {} in KIMParamsZBL()
61 ZBLcut(i,j) = p2(i,j).ZBLcut; in from_params()
71 p2(i,j).ZBLcut = ZBLcut(i,j); in to_params()
76 Array2D<double> ZBLcut, ZBLexpscale; member
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| H A D | model_driver_Tersoff.cpp | 624 REGZBL(ZBLcut, ZBLcut, in units of length.); in reg_params()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/OPENMP/ |
| H A D | pair_tersoff_zbl_omp.cpp | 154 params[nparams].ZBLcut = values.next_double(); in read_file()
184 params[nparams].ZBLcut < 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 | 20 ZBLcut = 0.95 key
40 ZBLcut = 0.6 key
58 ZBLcut = 1.7 key
76 ZBLcut = 1.0 key
94 ZBLcut = 1.0 key
112 ZBLcut = 1.2 key
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| H A D | DevanathanEtAl_JNuclMater253_1998.ini | 23 ZBLcut = 0.95 key
40 ZBLcut = 0.95 key
50 ZBLcut = 0.95 key
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| H A D | tersoff2lammps.py | 130 ZBLcut = sec["ZBLcut"] variable
134 ZBLcut, ZBLexpscale]))
244 ZBLcut = sec12["ZBLcut"] variable
248 ZBLcut, ZBLexpscale]))
324 ZBLcut = sec["ZBLcut"] variable
328 ZBLcut, ZBLexpscale]))
419 ZBLcut = sec12["ZBLcut"] 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()
192 memory->create(ZBLcut,nparams,"pair:ZBLcut"); in init_style()
217 ZBLcut[i] = params[i].ZBLcut; in init_style()
229 beta, powern, Z_i, Z_j, ZBLcut, ZBLexpscale, in init_style()
252 memory->destroy(ZBLcut); in init_style()
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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 | 14 # ZBLcut=ZBL cutoff parameter= r_f
20 …ambda1,lambda2,lambda3 = 1/Angstroms; R,D = Angstroms; Z_i,Z_j=electron charge; ZBLcut = Angstroms;
28 # Z_i, Z_j, ZBLcut, ZBLexpscale
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| /dports/science/lammps/lammps-stable_29Sep2021/src/MANYBODY/ |
| H A D | pair_gw_zbl.cpp | 134 params[nparams].ZBLcut = 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 | 136 params[nparams].ZBLcut = values.next_double(); in read_file()
166 params[nparams].ZBLcut < 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/lammps/lammps-stable_29Sep2021/potentials/ |
| H A D | SiC.tersoff.zbl | 6 # A,B = eV; lambda1,lambda2,lambda3 = 1/Angstroms; R,D, ZBLcut = Angstroms; Z_i, Z_j = electron c…
10 # ZBLcut is the ZBL cutoff parameter (should be less than 1.0 angstrom), ZBLexpscale is the scaling…
17 # m, gamma, lambda3, c, d, h, n, beta, lambda2, X_ij*B, R, D, lambda1, A, Z_i, Z_j, ZBLcut, ZBLex…
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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 | 6 # A,B = eV; lambda1,lambda2,lambda3 = 1/Angstroms; R,D, ZBLcut = Angstroms; Z_i, Z_j = electron c…
10 # ZBLcut is the ZBL cutoff parameter (should be less than 1.0 angstrom), ZBLexpscale is the scaling…
17 # m, gamma, lambda3, c, d, h, n, beta, lambda2, X_ij*B, R, D, lambda1, A, Z_i, Z_j, ZBLcut, ZBLex…
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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 | 161 k_params.h_view(i,j,k).ZBLcut = params[m].ZBLcut; in setup_params()
1214 (r - paramskk(i,j,k).ZBLcut))); in fermi_k()
1225 (r - paramskk(i,j,k).ZBLcut)) / in fermi_d_k()
1227 (r - paramskk(i,j,k).ZBLcut)),2.0); 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 | 57 const double* Z_j, const double* ZBLcut, in init() argument
200 dview[i].z=static_cast<numtyp>(ZBLcut[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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