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Searched refs:powern (Results 1 – 25 of 75) sorted by relevance

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/dports/science/lammps/lammps-stable_29Sep2021/src/MANYBODY/
H A Dpair_tersoff_mod.cpp107 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()
H A Dpair_tersoff.cpp481 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()
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H A Dpair_extep.cpp626 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 …]
H A Dpair_gw.cpp369 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()
H A Dpair_tersoff_table.cpp686 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()
H A Dpair_tersoff_mod_c.cpp96 params[nparams].powern = values.next_double(); in read_file()
124 params[nparams].powern < 0.0 || in read_file()
H A Dpair_tersoff_table.h53 double powern, beta; member
H A Dpair_comb.cpp578 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()
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/dports/science/lammps/lammps-stable_29Sep2021/src/GPU/
H A Dpair_tersoff_gpu.cpp164 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()
H A Dpair_tersoff_mod_gpu.cpp157 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()
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()
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()
/dports/math/fricas/fricas-1.3.7/src/algebra/
H A Dsttf.spad236 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)
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/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/analysis/chemenv/utils/
H A Dmath_utils.py359 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)
/dports/science/lammps/lammps-stable_29Sep2021/src/INTEL/
H A Dpair_tersoff_intel.h63 flt_t lam2, beta, bigb, powern, c1, c2, c3, c4; member
71 flt_t lam2, beta, bigb, powern; member
/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/lib/cuda/
H A Dpair_tersoff_cuda_cu.h30 F_FLOAT powern, beta; member
H A Dpair_tersoff_cuda_kernel_nc.cu323 …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()
/dports/science/lammps/lammps-stable_29Sep2021/src/KOKKOS/
H A Dpair_tersoff_kokkos.h156 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
H A Dpair_tersoff_mod_kokkos.h156 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
H A Dpair_tersoff_zbl_kokkos.h155 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
H A Dpair_tersoff_kokkos.cpp136 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()
H A Dpair_tersoff_zbl_kokkos.cpp146 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()
/dports/science/lammps/lammps-stable_29Sep2021/lib/gpu/
H A Dlal_tersoff.h48 const double* powern, const double* cutsq);
H A Dlal_tersoff_mod.h47 const double* h, const double* beta, const double* powern,
H A Dlal_tersoff_zbl.h48 const double* powern, const double* Z_i, const double* Z_j,
/dports/science/lammps/lammps-stable_29Sep2021/src/OPENMP/
H A Dpair_tersoff_zbl_omp.cpp144 params[nparams].powern = values.next_double(); in read_file()
169 params[nparams].powern < 0.0 || in read_file()

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