/dports/science/lammps/lammps-stable_29Sep2021/src/MANYBODY/ |
H A D | pair_tersoff_mod.cpp | 107 params[nparams].powern = values.next_double(); in read_file() 132 if (params[nparams].powern < 0.0 || in read_file() 196 if (params[m].powern > 0.0) { in setup_params() 197 params[m].ca1 = pow(2.0*params[m].powern_del*1.0e-16,-1.0/params[m].powern); in setup_params() 261 if (tmp > param->ca1) return pow(tmp, -param->powern/(2.0*param->powern_del)); in ters_bij() 263 return pow(1.0 + pow(tmp,param->powern), -1.0/(2.0*param->powern_del)); in ters_bij() 271 if (tmp > param->ca1) return -0.5*(param->powern/param->powern_del)* in ters_bij_d() 272 pow(tmp,-0.5*(param->powern/param->powern_del)) / zeta; in ters_bij_d() 275 double tmp_n = pow(tmp,param->powern); in ters_bij_d() 276 return -0.5 *(param->powern/param->powern_del)* in ters_bij_d()
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H A D | pair_tersoff.cpp | 481 params[nparams].powern = values.next_double(); in read_file() 502 params[nparams].powern < 0.0 || in read_file() 566 if (params[m].powern > 0.0) { in setup_params() 567 params[m].c1 = pow(2.0*params[m].powern*1.0e-16,-1.0/params[m].powern); in setup_params() 568 params[m].c2 = pow(2.0*params[m].powern*1.0e-8,-1.0/params[m].powern); in setup_params() 713 return (1.0 - pow(tmp,-param->powern) / (2.0*param->powern))/sqrt(tmp); in ters_bij() 716 return 1.0 - pow(tmp,param->powern)/(2.0*param->powern); in ters_bij() 717 return pow(1.0 + pow(tmp,param->powern), -1.0/(2.0*param->powern)); in ters_bij() 731 pow(tmp,-param->powern))); in ters_bij_d() 734 return -0.5*param->beta * pow(tmp,param->powern-1.0); in ters_bij_d() [all …]
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H A D | pair_extep.cpp | 626 params[nparams].powern = atof(words[9]); in read_file() 640 params[nparams].powern < 0.0 || params[nparams].beta < 0.0 || in read_file() 784 params[m].c1 = pow(2.0*params[m].powern*1.0e-16,-1.0/params[m].powern); in setup() 785 params[m].c2 = pow(2.0*params[m].powern*1.0e-8,-1.0/params[m].powern); in setup() 921 return (1.0 - pow(tmp,-param->powern) / (2.0*param->powern))/sqrt(tmp); in ters_bij() 924 return 1.0 - pow(tmp,param->powern)/(2.0*param->powern); in ters_bij() 925 return pow(1.0 + pow(tmp,param->powern), -1.0/(2.0*param->powern)); in ters_bij() 936 (1.0 - 0.5*(1.0 + 1.0/(2.0*param->powern)) * in ters_bij_d() 937 pow(tmp,-param->powern))); in ters_bij_d() 940 return -0.5*param->beta * pow(tmp,param->powern-1.0); in ters_bij_d() [all …]
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H A D | pair_gw.cpp | 369 params[nparams].powern = values.next_double(); in read_file() 389 params[nparams].powern < 0.0 || params[nparams].beta < 0.0 || in read_file() 449 params[m].c1 = pow(2.0*params[m].powern*1.0e-16,-1.0/params[m].powern); in setup_params() 450 params[m].c2 = pow(2.0*params[m].powern*1.0e-8,-1.0/params[m].powern); in setup_params() 587 return pow(tmp,-param_i->powern); in gw_bij() 595 return - param_i->powern * pow(tmp,-param_i->powern-1)*tmp / zeta_ij; in gw_bij_d()
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H A D | pair_tersoff_table.cpp | 686 double powern=params[iparam].powern; in allocateGrids() local 687 betaZetaPower[i][j]=pow((1+pow(r,powern)),-1/(2*powern)); in allocateGrids() 688 betaZetaPowerDerived[i][j]=-0.5*pow(r,powern-1.0)*pow((1+pow(r,powern)),-1/(2*powern)-1) ; in allocateGrids() 832 params[nparams].powern = values.next_double(); in read_file() 853 params[nparams].powern < 0.0 || in read_file()
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H A D | pair_tersoff_mod_c.cpp | 96 params[nparams].powern = values.next_double(); in read_file() 124 params[nparams].powern < 0.0 || in read_file()
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H A D | pair_tersoff_table.h | 53 double powern, beta; member
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H A D | pair_comb.cpp | 578 params[nparams].powern = values.next_double(); in read_file() 630 params[nparams].powern < 0.0 || params[nparams].beta < 0.0 || in read_file() 707 params[m].c1 = pow(2.0*params[m].powern*1.0e-16,-1.0/params[m].powern); in setup_params() 708 params[m].c2 = pow(2.0*params[m].powern*1.0e-8,-1.0/params[m].powern); in setup_params() 1134 return (1.0 - pow(tmp,-1.0*param->powern) / (2.0*param->powern))/sqrt(tmp); in comb_bij() 1137 return 1.0 - pow(tmp,param->powern)/(2.0*param->powern); in comb_bij() 1138 return pow(1.0 + pow(tmp,param->powern), -1.0/(2.0*param->powern)); in comb_bij() 1151 (1.0 - (1.0 + 1.0/(2.0*param->powern)) * in comb_bij_d() 1152 pow(tmp,-param->powern))); in comb_bij_d() 1155 return -0.5*param->beta * pow(tmp,param->powern-1.0); in comb_bij_d() [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/src/GPU/ |
H A D | pair_tersoff_gpu.cpp | 164 double *beta, *powern, *_cutsq; in init_style() local 169 beta = powern = _cutsq = nullptr; in init_style() 188 memory->create(powern,nparams,"pair:powern"); in init_style() 209 powern[i] = params[i].powern; in init_style() 220 beta, powern, _cutsq); in init_style() 239 memory->destroy(powern); in init_style()
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H A D | pair_tersoff_mod_gpu.cpp | 157 double *beta, *powern, *ca1, *powern_del, *_cutsq; in init_style() local 162 beta = powern = _cutsq = nullptr; in init_style() 179 memory->create(powern,nparams,"pair:powern"); in init_style() 200 powern[i] = params[i].powern; in init_style() 212 c1, c2, c3, c4, c5, h, beta, powern, in init_style() 230 memory->destroy(powern); in init_style()
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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() 189 memory->create(powern,nparams,"pair:powern"); in init_style() 214 powern[i] = params[i].powern; in init_style() 229 beta, powern, Z_i, Z_j, ZBLcut, ZBLexpscale, in init_style() 249 memory->destroy(powern); in init_style()
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/dports/math/fricas/fricas-1.3.7/src/algebra/ |
H A D | sttf.spad | 236 integrate(0, powern(-1/2, (1 :: ST) - z*z) * (deriv z)) 245 squirt := powern(1/2, x) 265 squirt := powern(1/2, x) 304 squirt := powern(1/2, x) 325 squirt := powern(1/2, x) 380 log(z + powern(1/2, x)) 397 log(z + powern(1/2, x)) 398 log(z + powern(1/2, z*z - (1 :: ST))) 430 log(((1 :: ST) + powern(1/2, x))/z) 431 log(((1 :: ST) + powern(1/2, (1 :: ST) - z*z))/z) [all …]
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/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/analysis/chemenv/utils/ |
H A D | math_utils.py | 359 def power2_inverse_powern_decreasing(xx, edges=None, prefactor=None, powern=2.0): argument 372 return aa * np.power(xx - 1.0, 2) / xx ** powern 375 … return power2_inverse_powern_decreasing(xx_scaled_and_clamped, prefactor=prefactor, powern=powern)
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/dports/science/lammps/lammps-stable_29Sep2021/src/INTEL/ |
H A D | pair_tersoff_intel.h | 63 flt_t lam2, beta, bigb, powern, c1, c2, c3, c4; member 71 flt_t lam2, beta, bigb, powern; member
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/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/lib/cuda/ |
H A D | pair_tersoff_cuda_cu.h | 30 F_FLOAT powern, beta; member
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H A D | pair_tersoff_cuda_kernel_nc.cu | 323 …return (F_F(1.0) - pow(tmp, -params[iparam].powern) / (F_F(2.0) * params[iparam].powern)) / sqrt(t… in ters_bij() 328 return F_F(1.0) - pow(tmp, params[iparam].powern) / (F_F(2.0) * params[iparam].powern); in ters_bij() 330 …return pow(F_F(1.0) + pow(tmp, params[iparam].powern), -F_F(1.0) / (F_F(2.0) * params[iparam].powe… in ters_bij() 343 … (F_F(1.0) - F_F(0.5) * (F_F(1.0) + F_F(1.0) / (F_F(2.0) * params[iparam].powern)) * in ters_bij_d() 344 pow(tmp, -params[iparam].powern))); in ters_bij_d() 349 return -F_F(0.5) * params[iparam].beta * pow(tmp, params[iparam].powern - F_F(1.0)); in ters_bij_d() 351 F_FLOAT tmp_n = pow(tmp, params[iparam].powern); in ters_bij_d() 352 … pow(F_F(1.0) + tmp_n, -F_F(1.0) - (F_F(1.0) / (F_F(2.0) * params[iparam].powern))) * tmp_n / zeta; in ters_bij_d()
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/dports/science/lammps/lammps-stable_29Sep2021/src/KOKKOS/ |
H A D | pair_tersoff_kokkos.h | 156 params_ters() {powerm=0;gamma=0;lam3=0;c=0;d=0;h=0;powern=0;beta=0;lam2=0;bigb=0; in params_ters() 159 params_ters(int /*i*/) {powerm=0;gamma=0;lam3=0;c=0;d=0;h=0;powern=0;beta=0;lam2=0;bigb=0; in params_ters() 161 F_FLOAT powerm, gamma, lam3, c, d, h, powern, beta, lam2, bigb, bigr, member
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H A D | pair_tersoff_mod_kokkos.h | 156 params_ters() {powerm=0;lam3=0;h=0;powern=0;beta=0;lam2=0;bigb=0;bigr=0;bigd=0; in params_ters() 159 params_ters(int /*i*/) {powerm=0;lam3=0;h=0;powern=0;beta=0;lam2=0;bigb=0;bigr=0;bigd=0; in params_ters() 161 F_FLOAT powerm, lam3, h, powern, beta, lam2, bigb, bigr, bigd, member
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H A D | pair_tersoff_zbl_kokkos.h | 155 params_ters() {powerm=0;gamma=0;lam3=0;c=0;d=0;h=0;powern=0;beta=0;lam2=0;bigb=0; in params_ters() 158 params_ters(int /*i*/) {powerm=0;gamma=0;lam3=0;c=0;d=0;h=0;powern=0;beta=0;lam2=0;bigb=0; in params_ters() 160 F_FLOAT powerm, gamma, lam3, c, d, h, powern, beta, lam2, bigb, bigr, member
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H A D | pair_tersoff_kokkos.cpp | 136 k_params.h_view(i,j,k).powern = params[m].powern; in setup_params() 912 return (1.0 - pow(tmp,-paramskk(i,j,k).powern) / (2.0*paramskk(i,j,k).powern))/sqrt(tmp); in ters_bij_k() 915 return 1.0 - pow(tmp,paramskk(i,j,k).powern)/(2.0*paramskk(i,j,k).powern); in ters_bij_k() 916 return pow(1.0 + pow(tmp,paramskk(i,j,k).powern), -1.0/(2.0*paramskk(i,j,k).powern)); in ters_bij_k() 930 (1.0 - 0.5*(1.0 + 1.0/(2.0*paramskk(i,j,k).powern)) * in ters_dbij() 931 pow(tmp,-paramskk(i,j,k).powern))); in ters_dbij() 934 return -0.5*paramskk(i,j,k).beta * pow(tmp,paramskk(i,j,k).powern-1.0); in ters_dbij() 936 const F_FLOAT tmp_n = pow(tmp,paramskk(i,j,k).powern); in ters_dbij() 937 return -0.5 * pow(1.0+tmp_n, -1.0-(1.0/(2.0*paramskk(i,j,k).powern)))*tmp_n / bo; in ters_dbij()
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H A D | pair_tersoff_zbl_kokkos.cpp | 146 k_params.h_view(i,j,k).powern = params[m].powern; in setup_params() 988 return (1.0 - pow(tmp,-paramskk(i,j,k).powern) / (2.0*paramskk(i,j,k).powern))/sqrt(tmp); in ters_bij_k() 991 return 1.0 - pow(tmp,paramskk(i,j,k).powern)/(2.0*paramskk(i,j,k).powern); in ters_bij_k() 992 return pow(1.0 + pow(tmp,paramskk(i,j,k).powern), -1.0/(2.0*paramskk(i,j,k).powern)); in ters_bij_k() 1006 (1.0 - 0.5*(1.0 + 1.0/(2.0*paramskk(i,j,k).powern)) * in ters_dbij() 1007 pow(tmp,-paramskk(i,j,k).powern))); in ters_dbij() 1010 return -0.5*paramskk(i,j,k).beta * pow(tmp,paramskk(i,j,k).powern-1.0); in ters_dbij() 1012 const F_FLOAT tmp_n = pow(tmp,paramskk(i,j,k).powern); in ters_dbij() 1013 return -0.5 * pow(1.0+tmp_n, -1.0-(1.0/(2.0*paramskk(i,j,k).powern)))*tmp_n / bo; in ters_dbij()
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/dports/science/lammps/lammps-stable_29Sep2021/lib/gpu/ |
H A D | lal_tersoff.h | 48 const double* powern, const double* cutsq);
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H A D | lal_tersoff_mod.h | 47 const double* h, const double* beta, const double* powern,
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H A D | lal_tersoff_zbl.h | 48 const double* powern, const double* Z_i, const double* Z_j,
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/dports/science/lammps/lammps-stable_29Sep2021/src/OPENMP/ |
H A D | pair_tersoff_zbl_omp.cpp | 144 params[nparams].powern = values.next_double(); in read_file() 169 params[nparams].powern < 0.0 || in read_file()
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