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/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/Tersoff_LAMMPS__MD_077075034781_004/
H A Dpair_tersoff_zbl.hpp53 : Z_i(N,N), Z_j(N,N), in KIMParamsZBL()
57 for (int i = 0; i < Z_i.extent(0); ++i) in from_params()
58 for (int j = 0; j < Z_i.extent(1); ++j) { in from_params()
67 for (int i = 0; i < Z_i.extent(0); ++i) in to_params()
68 for (int j = 0; j < Z_i.extent(1); ++j) { in to_params()
75 Array2D<double> Z_i, Z_j; member
H A Dpair_tersoff_zbl.cpp91 double Z_i, Z_j; // Equivalent for these. in read_params() local
109 >> Z_i in read_params()
158 kim_params_zbl.Z_i(i,j) = Z_i; in read_params()
188 if (kim_params_zbl.Z_i(i,j) < 1) in prepare_params()
210 0.8854 * global_a_0 / (pow(kim_params_zbl.Z_i(i,j), 0.23) in prepare_params()
213 (kim_params_zbl.Z_i(i,j) * kim_params_zbl.Z_j(i,j) * global_e_sq) in prepare_params()
254 outfile << kim_params_zbl.Z_i(i,j) << " "; in write_params()
/dports/science/lammps/lammps-stable_29Sep2021/src/GPU/
H A Dpair_tersoff_zbl_gpu.cpp165 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()
190 memory->create(Z_i,nparams,"pair:Z_i"); in init_style()
215 Z_i[i] = params[i].Z_i; in init_style()
229 beta, powern, Z_i, Z_j, ZBLcut, ZBLexpscale, in init_style()
250 memory->destroy(Z_i); in init_style()
/dports/science/lammps/lammps-stable_29Sep2021/doc/src/
H A Dpair_zbl.rst42 … E^{ZBL}_{ij} & = \frac{1}{4\pi\epsilon_0} \frac{Z_i Z_j \,e^2}{r_{ij}} \phi(r_{ij}/a)+ S(r_{ij})\\
47 permittivity of vacuum, and :math:`Z_i` and :math:`Z_j` are the nuclear
57 * :math:`Z_i` (atomic number for first atom type, e.g. 13.0 for aluminum)
61 The values of :math:`Z_i` and :math:`Z_j` are normally equal to the atomic
65 Note that when :math:`i==i` it is required that :math:`Z_i == Z_j`.
91 For atom type pairs *i,j* and :math:`i \neq i`, the :math:`Z_i` and
93 can be mixed by taking :math:`Z_i` and :math:`Z_j` from the values
/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/doc/Eqs/
H A Dpair_edip.tex10 …3}(R_{ij}, R_{ik}, Z_i) & = & exp{\left(\frac{\gamma}{R_{ij}-a}\right)}exp{\left(\frac{\gamma}{R_{…
11 Z_i & = & \sum_{m \ne i} f(R_{im}) \qquad
H A Deff_NN.tex6 E_{NN} = \frac{1}{{4\pi \varepsilon _0 }}\sum\limits_{i < j} {\frac{{Z_i Z_j }}{{R_{ij} }}}
H A Deff_Ne.tex6 E_{Ne} = - \frac{1}{{4\pi \varepsilon _0 }}\sum\limits_{i,j} {\frac{{Z_i }}{{R_{ij} }}Erf\left( {…
/dports/science/openkim-models/openkim-models-2021-01-28/simulator-models/Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000/
H A DFeC_Henriksson_2013.tersoff.zbl13 # Z_i,Z_j=charge of i,jth nuclei from Coulomb potential
20 # A,B = eV; lambda1,lambda2,lambda3 = 1/Angstroms; R,D = Angstroms; Z_i,Z_j=electron charge; ZBLc…
28 # Z_i, Z_j, ZBLcut, ZBLexpscale
/dports/science/openkim-models/openkim-models-2021-01-28/simulator-models/Sim_LAMMPS_TersoffZBL_ByggmastarGranberg_2020_Fe__SM_958863895234_000/
H A DFe_Byggmastar.tersoff.zbl7 # Z_i, Z_j = electron charge units
10 … lambda2 B R D lambda1 A Z_i Z_j ZBLcut ZBLexpsc…
/dports/science/lammps/lammps-stable_29Sep2021/potentials/
H A DSiC.tersoff.zbl6 # A,B = eV; lambda1,lambda2,lambda3 = 1/Angstroms; R,D, ZBLcut = Angstroms; Z_i, Z_j = electron c…
9 # Z_i, Z_j are the charges of the i,j th nuclei from the coulomb potential
17 # m, gamma, lambda3, c, d, h, n, beta, lambda2, X_ij*B, R, D, lambda1, A, Z_i, Z_j, ZBLcut, ZBLex…
/dports/science/openkim-models/openkim-models-2021-01-28/simulator-models/Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000/
H A DSiC.tersoff.zbl6 # A,B = eV; lambda1,lambda2,lambda3 = 1/Angstroms; R,D, ZBLcut = Angstroms; Z_i, Z_j = electron c…
9 # Z_i, Z_j are the charges of the i,j th nuclei from the coulomb potential
17 # m, gamma, lambda3, c, d, h, n, beta, lambda2, X_ij*B, R, D, lambda1, A, Z_i, Z_j, ZBLcut, ZBLex…
/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/ThreeBodyBondOrder_KDS__MD_697985444380_000/
H A Dbondorder.inc131 double * const Z_i,
142 *Z_i = 1.0;
151 *Z_i = exp(-beta * pow(Rij - R, gamma));
155 *dZi_dRij = -beta * gamma * pow(Rij - R, gamma - 1.0) * (*Z_i);
164 double const Z_i,
174 double const Zi_pow_alpha = pow(Z_i, alpha);
180 *dbij_dZi = -(alpha/(Z_i)) * *bij;
H A DThreeBodyBondOrder.c111 double Z_i; in compute_routine() local
251 Z_i = 0.0; in compute_routine()
297 Z_i += Z; in compute_routine()
378 calc_bij_dbij(params, Z_i, zeta_ij, &bij, &dbij_dZi, &dbij_dzeta_ij); in compute_routine()
386 calc_bij_dbij(params, Z_i, zeta_ij, &bij, NULL, NULL); in compute_routine()
/dports/graphics/py-gdal/gdal-3.3.3/doc/source/tutorials/
H A Dgdal_grid_tut.rst57 Z=\frac{\sum_{i=1}^n{\frac{Z_i}{r_i^p}}}{\sum_{i=1}^n{\frac{1}{r_i^p}}}
61 - :math:`Z_i` is a known value at point :math:`i`,
100 Z=\frac{\sum_{i=1}^n{Z_i}}{n}
105 - :math:`Z_i` is a known value at point :math:`i`,
141 - :math:`Z_i` is a known value at point :math:`i`,
157 - :math:`Z_i` is a known value at point :math:`i`,
174 - :math:`Z_i` is a known value at point :math:`i`,
/dports/graphics/p5-Geo-GDAL/gdal-3.3.3/doc/source/tutorials/
H A Dgdal_grid_tut.rst57 Z=\frac{\sum_{i=1}^n{\frac{Z_i}{r_i^p}}}{\sum_{i=1}^n{\frac{1}{r_i^p}}}
61 - :math:`Z_i` is a known value at point :math:`i`,
100 Z=\frac{\sum_{i=1}^n{Z_i}}{n}
105 - :math:`Z_i` is a known value at point :math:`i`,
141 - :math:`Z_i` is a known value at point :math:`i`,
157 - :math:`Z_i` is a known value at point :math:`i`,
174 - :math:`Z_i` is a known value at point :math:`i`,
/dports/graphics/gdal/gdal-3.3.3/doc/source/tutorials/
H A Dgdal_grid_tut.rst57 Z=\frac{\sum_{i=1}^n{\frac{Z_i}{r_i^p}}}{\sum_{i=1}^n{\frac{1}{r_i^p}}}
61 - :math:`Z_i` is a known value at point :math:`i`,
100 Z=\frac{\sum_{i=1}^n{Z_i}}{n}
105 - :math:`Z_i` is a known value at point :math:`i`,
141 - :math:`Z_i` is a known value at point :math:`i`,
157 - :math:`Z_i` is a known value at point :math:`i`,
174 - :math:`Z_i` is a known value at point :math:`i`,
/dports/science/openkim-models/openkim-models-2021-01-28/simulator-models/Sim_LAMMPS_ModifiedTersoff_ByggmastarHodilleFerro_2018_BeO__SM_305223021383_000/
H A DBe-O.tersoff.zbl9 # Z_i, Z_j = electron charge units
12 … lambda2 B R D lambda1 A Z_i Z_j ZBLcut ZBLexpsc…
/dports/science/py-gpaw/gpaw-21.6.0/c/
H A Dconstraints.c182 INLINE double pair_interaction_cutoff(double A, double B, double cutoff, double width, double* Z_i,… in pair_interaction_cutoff() argument
215 …double Ept = coulomb_cutoff(Z_i[i1], Z_i[i2], t, Ra_iv+i1*3, Rb_iv+i2*3, Fa_iv+i1*3, Fb_iv+i2*3, p… in pair_interaction_cutoff()
554 double* Z_i = DOUBLEP(arrayZ_i); in calculate_forces_H2O() local
566 …E+= coulomb(Z_i[i1], Z_i[i2], R_niv+n1*9+i1*3, R_niv+n2*9+i2*3, F_niv+n1*9+i1*3, F_niv+n2*9+i2*3, … in calculate_forces_H2O()
572 …E += pair_interaction_cutoff(A, B, cutoff, width, Z_i, R_niv+n1*9, R_niv+n2*9, F_niv+n1*9, F_niv+n… in calculate_forces_H2O()
/dports/science/lammps/lammps-stable_29Sep2021/src/OPENMP/
H A Dpair_tersoff_zbl_omp.cpp152 params[nparams].Z_i = values.next_double(); in read_file()
182 params[nparams].Z_i < 1.0 || in read_file()
249 (pow(param->Z_i,0.23) + pow(param->Z_j,0.23)); in repulsive()
250 double premult = (param->Z_i * param->Z_j * esq)/(4.0*MY_PI*global_epsilon_0); in repulsive()
/dports/science/lammps/lammps-stable_29Sep2021/src/MANYBODY/
H A Dpair_gw_zbl.cpp132 params[nparams].Z_i = values.next_double(); in read_file()
158 params[nparams].Z_i < 1.0 || params[nparams].Z_j < 1.0 || in read_file()
196 (pow(param->Z_i,0.23) + pow(param->Z_j,0.23)); in repulsive()
197 double premult = (param->Z_i * param->Z_j * esq)/(4.0*MY_PI*global_epsilon_0); in repulsive()
H A Dpair_tersoff_zbl.cpp134 params[nparams].Z_i = values.next_double(); in read_file()
164 params[nparams].Z_i < 1.0 || in read_file()
204 (pow(param->Z_i,0.23) + pow(param->Z_j,0.23)); in repulsive()
205 double premult = (param->Z_i * param->Z_j * esq)/(4.0*MY_PI*global_epsilon_0); in repulsive()
/dports/science/R-cran-DCluster/DCluster/man/
H A Dgearyc.Rd13 c=\frac{(n-1)\sum_i \sum_j W_{ij}(Z_i-Z_j)^2}{2(\sum_i\sum_jW_{ij})\sum_k (Z_k-\overline{Z})^2}
15 c = (n-1) [sum_i sum_j W_ij (Z_i-Z_j)^2]/[2(sum_i sum_j W_ij) sum_k (Z_k-mean({Z))^2}
H A DmoranI.Rd13 I=\frac{n\sum_i\sum_j W_{ij}(Z_i-\overline{Z})(Z_j-\overline{Z})}{2(\sum_i\sum_jW_{ij})\sum_k (Z_k-…
15 I= n * [sum_i ( sum_j W_ij(Z_i-mean(Z))*(Z_j-mean(Z))]/[2 * (sum_i sum_j W_ij) * sum_k (Z_k-mean(Z)…
/dports/science/simbody/simbody-Simbody-3.7/SimTKmath/Optimizers/src/IpOpt/
H A DIpCompoundMatrix.cpp342 SmartPtr<const Vector> Z_i; in SinvBlrmZMTdBrImpl() local
344 Z_i = comp_Z->GetComp(irow); in SinvBlrmZMTdBrImpl()
347 Z_i = &Z; in SinvBlrmZMTdBrImpl()
349 DBG_ASSERT(IsValid(Z_i)); in SinvBlrmZMTdBrImpl()
375 ConstComp(jcol, irow)->SinvBlrmZMTdBr(alpha, *S_i, *R_i, *Z_i, in SinvBlrmZMTdBrImpl()
/dports/math/ipopt/Ipopt-3.12.13/Ipopt/src/LinAlg/
H A DIpCompoundMatrix.cpp432 SmartPtr<const Vector> Z_i; in SinvBlrmZMTdBrImpl() local
434 Z_i = comp_Z->GetComp(irow); in SinvBlrmZMTdBrImpl()
437 Z_i = &Z; in SinvBlrmZMTdBrImpl()
439 DBG_ASSERT(IsValid(Z_i)); in SinvBlrmZMTdBrImpl()
465 ConstComp(jcol, irow)->SinvBlrmZMTdBr(alpha, *S_i, *R_i, *Z_i, in SinvBlrmZMTdBrImpl()

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