/dports/science/openbabel/openbabel-3.1.1/src/charges/ |
H A D | eqeq.cpp | 209 double EQEqCharges::GetNonperiodicJij(double J_i, double J_j, double R_ij, bool isSameAtom) in GetNonperiodicJij() argument 216 …E_0ij = exp(-a_ij * a_ij * R_ij * R_ij) * (2 * a_ij - a_ij * a_ij * R_ij - 1 / R_ij); // Orbital o… in GetNonperiodicJij() 218 return lambda * (k / 2.0) * (1.0 / R_ij + E_0ij); in GetNonperiodicJij() 225 double R_ij, a_ij, h_2, orbital = 0.0, alpha = 0.0, beta = 0.0; in GetPeriodicEwaldJij() local 244 R_ij = (dx + unitcell * uvw).length(); in GetPeriodicEwaldJij() 245 orbital += exp(-a_ij * a_ij * R_ij * R_ij) * (2 * a_ij - a_ij * a_ij * R_ij - 1 / R_ij); in GetPeriodicEwaldJij() 248 alpha += erfc(R_ij / eta) / R_ij; in GetPeriodicEwaldJij()
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H A D | eqeq.h | 62 double GetNonperiodicJij(double J_i, double J_j, double R_ij, bool isSameAtom);
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PWCOND/examples/example01/reference/ |
H A D | AlwireAl.cond.out | 194 j i |T_ij|^2 |R_ij|^2 237 j i |T_ij|^2 |R_ij|^2 280 j i |T_ij|^2 |R_ij|^2 323 j i |T_ij|^2 |R_ij|^2 364 j i |T_ij|^2 |R_ij|^2 396 j i |T_ij|^2 |R_ij|^2 428 j i |T_ij|^2 |R_ij|^2 460 j i |T_ij|^2 |R_ij|^2 492 j i |T_ij|^2 |R_ij|^2 524 j i |T_ij|^2 |R_ij|^2 [all …]
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H A D | AlwireH.cond.out | 318 j i |T_ij|^2 |R_ij|^2 384 j i |T_ij|^2 |R_ij|^2 448 j i |T_ij|^2 |R_ij|^2 495 j i |T_ij|^2 |R_ij|^2 542 j i |T_ij|^2 |R_ij|^2 587 j i |T_ij|^2 |R_ij|^2 619 j i |T_ij|^2 |R_ij|^2 651 j i |T_ij|^2 |R_ij|^2 701 j i |T_ij|^2 |R_ij|^2 722 j i |T_ij|^2 |R_ij|^2 [all …]
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/dports/math/R-cran-gmp/gmp/src/ |
H A D | matrixq.cc | 163 mpq_t R_ij, tt; in matrix_crossp_q() local 164 mpq_init(R_ij); in matrix_crossp_q() 170 mpq_set_ui(R_ij, 0,1); in matrix_crossp_q() 177 mpq_add(R_ij, tt,R_ij); \ in matrix_crossp_q() 207 res.value[i + j*m].setValue(R_ij); in matrix_crossp_q() 210 mpq_clear(R_ij); in matrix_crossp_q() 330 mpq_t tt, R_ij; in matrix_mul_q() local 331 mpq_init(R_ij); in matrix_mul_q() 337 mpq_set_ui(R_ij, 0,1); in matrix_mul_q() 344 mpq_add(R_ij, tt,R_ij); \ in matrix_mul_q() [all …]
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H A D | matrix.cc | 176 mpz_t R_ij, tt; in matrix_crossp_z() local 177 mpz_init(R_ij); in matrix_crossp_z() 192 mpz_set_ui(R_ij, 0); in matrix_crossp_z() 199 mpz_add(R_ij, tt,R_ij); \ in matrix_crossp_z() 229 res.value[i + j*m].setValue(R_ij); in matrix_crossp_z() 236 mpz_clear(R_ij); in matrix_crossp_z()
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PWCOND/examples/example03/reference/ |
H A D | COatAuwire.cond.out | 357 j i |T_ij|^2 |R_ij|^2 378 j i |T_ij|^2 |R_ij|^2 399 j i |T_ij|^2 |R_ij|^2 420 j i |T_ij|^2 |R_ij|^2 441 j i |T_ij|^2 |R_ij|^2 470 j i |T_ij|^2 |R_ij|^2 521 j i |T_ij|^2 |R_ij|^2 572 j i |T_ij|^2 |R_ij|^2 630 j i |T_ij|^2 |R_ij|^2 705 j i |T_ij|^2 |R_ij|^2 [all …]
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H A D | COatAuwireU.cond.out | 367 j i |T_ij|^2 |R_ij|^2 388 j i |T_ij|^2 |R_ij|^2 409 j i |T_ij|^2 |R_ij|^2 430 j i |T_ij|^2 |R_ij|^2 451 j i |T_ij|^2 |R_ij|^2 472 j i |T_ij|^2 |R_ij|^2 493 j i |T_ij|^2 |R_ij|^2 514 j i |T_ij|^2 |R_ij|^2 541 j i |T_ij|^2 |R_ij|^2 586 j i |T_ij|^2 |R_ij|^2 [all …]
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/dports/misc/py-scikit-fusion/scikit-fusion-0.2.1/skfusion/fusion/decomposition/ |
H A D | _dfmf.py | 330 def transform(R_ij, Theta_i, target_obj_type, obj_type2rank, G, S, argument 342 n_targets = [R_ij[i,j][0].shape[0 if target_obj_type == i else 1] for i, j in R_ij] 346 R_to_init = {k: V[0] for k, V in R_ij.items()} 388 for r in R_ij: 390 for l in range(len(R_ij[r])): 394 tmp1 = np.dot(R_ij[i, j][l], np.dot(G[j, j], S[i, j][l].T)) 408 tmp4 = np.dot(R_ij[i, j][l].T, np.dot(G[i, i], S[i, j][l])) 435 for r in R_ij: 437 for l in range(len(R_ij[r])): 440 r_err = np.linalg.norm(R_ij[r][l]-Rij_app, "fro") [all …]
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H A D | dfmf.py | 194 R_ij=R, Theta_i=T, target_obj_type=self.target,
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/dports/misc/openmvg/openMVG-2.0/src/openMVG/multiview/ |
H A D | translation_averaging_solver_softl1.cpp | 44 const T* const R_ij, in operator ()() 54 ceres::AngleAxisRotatePoint(R_ij, t_i, rotated_t_i); in operator ()()
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/dports/science/mbdyn/mbdyn-1.7.3/mbdyn/struct/ |
H A D | strnode.h | 1151 Gradient<N_SIZE>& R_ij = R(i, j); in GetRCurr() local 1153 R_ij.SetValuePreserve(RCurr_ij.dGetValue()); in GetRCurr() 1154 R_ij.DerivativeResizeReset(pDofMap, in GetRCurr() 1161 R_ij.SetDerivativeGlobal(iFirstDofIndex + k, RCurr_ij.dGetDerivativeLocal(k)); in GetRCurr()
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PWCOND/examples/example02/reference/ |
H A D | pt.cond_t.out | 355 j i |T_ij|^2 |R_ij|^2
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/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/EDIP__MD_506186535567_002/ |
H A D | README | 43 …e of the asymmetry the coordination introduces into the 2-body energy (V2(R_ij,Z_i) != V2(R_ji,Z_j…
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/dports/science/lammps/lammps-stable_29Sep2021/doc/src/ |
H A D | pair_eff.rst | 112 fixed spins of the electrons, Z_i to the charges on the nuclei, R_ij
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/dports/accessibility/orca/orca-41.1/po/ |
H A D | nl.po | 14348 #~ msgstr "R_ij oplezen"
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