/dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/Fermion/ |
H A D | Backflow_ee.h | 319 hess[0] += uij; in evaluate() 441 hess[0] += uij; in evaluatePbyP() 442 hess[4] += uij; in evaluatePbyP() 443 hess[8] += uij; in evaluatePbyP() 445 hess[0] += uij; in evaluatePbyP() 446 hess[3] += uij; in evaluatePbyP() 466 hess[0] += uij; in evaluatePbyP() 467 hess[4] += uij; in evaluatePbyP() 468 hess[8] += uij; in evaluatePbyP() 470 hess[0] += uij; in evaluatePbyP() [all …]
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H A D | Backflow_eI.h | 252 QP.R[jel] += (UIJ(jel, iat) = -uij * displ[iat]); in evaluate() 255 hess[0] += uij; in evaluate() 256 hess[4] += uij; in evaluate() 257 hess[8] += uij; in evaluate() 339 hess[0] += uij; in evaluatePbyP() 340 hess[4] += uij; in evaluatePbyP() 341 hess[8] += uij; in evaluatePbyP() 448 QP.R[jel] += (UIJ(jel, iat) = -uij * displ[iat]); in evaluateWithDerivatives() 452 hess[0] += uij; in evaluateWithDerivatives() 453 hess[4] += uij; in evaluateWithDerivatives() [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/grid/ |
H A D | grid_setspac_params.F | 17 double precision uij, aij, chij 45 uij = (chij-1.d0)/(chij+1.d0) 46 aij = uij/(uij*uij - 1.D0) 53 & chij, uij, aij
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/grid/ |
H A D | grid_setspac_params.F | 17 double precision uij, aij, chij 45 uij = (chij-1.d0)/(chij+1.d0) 46 aij = uij/(uij*uij - 1.D0) 53 & chij, uij, aij
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/dports/science/cantera/cantera-2.5.1-611-gc4d6ecc15/ext/sundials/examples/kinsol/F2003_serial/ |
H A D | kinLaplace_bnd_f2003.f90 | 70 real(c_double) :: dx, dy, hdiff, vdiff, hdc, vdc, uij, udn, uup, ult, urt local 89 uij = u(i,j) 100 hdiff = hdc*(ult - 2.d0*uij + urt) 101 vdiff = vdc*(uup - 2.d0*uij + udn) 104 f(i, j) = hdiff + vdiff + uij - uij*uij*uij + 2.d0
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/dports/math/sundials/sundials-5.7.0/examples/kinsol/F2003_serial/ |
H A D | kinLaplace_bnd_f2003.f90 | 70 real(c_double) :: dx, dy, hdiff, vdiff, hdc, vdc, uij, udn, uup, ult, urt local 89 uij = u(i,j) 100 hdiff = hdc*(ult - 2.d0*uij + urt) 101 vdiff = vdc*(uup - 2.d0*uij + udn) 104 f(i, j) = hdiff + vdiff + uij - uij*uij*uij + 2.d0
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H A D | kinLaplace_picard_kry_f2003.f90 | 68 real(c_double) :: dx, dy, hdiff, vdiff, hdc, vdc, uij, udn, uup, ult, urt local 87 uij = u(i,j) 98 hdiff = hdc*(ult - 2.d0*uij + urt) 99 vdiff = vdc*(uup - 2.d0*uij + udn) 102 f(i, j) = hdiff + vdiff + uij - uij*uij*uij + 2.d0
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/dports/science/cantera/cantera-2.5.1-611-gc4d6ecc15/ext/sundials/examples/kinsol/serial/ |
H A D | kinLaplace_bnd.c | 225 realtype uij, udn, uup, ult, urt; in func() local 243 uij = IJth(udata, i, j); in func() 251 hdiff = hdc*(ult - TWO*uij + urt); in func() 252 vdiff = vdc*(uup - TWO*uij + udn); in func() 256 IJth(fdata, i, j) = hdiff + vdiff + uij - uij*uij*uij + 2.0; in func()
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H A D | kinLaplace_picard_bnd.c | 227 realtype uij, udn, uup, ult, urt; in func() local 245 uij = IJth(udata, i, j); in func() 253 hdiff = hdc*(ult - TWO*uij + urt); in func() 254 vdiff = vdc*(uup - TWO*uij + udn); in func() 258 IJth(fdata, i, j) = hdiff + vdiff + uij - uij*uij*uij + 2.0; in func()
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/dports/math/sundials/sundials-5.7.0/examples/kinsol/serial/ |
H A D | kinLaplace_bnd.c | 235 realtype uij, udn, uup, ult, urt; in func() local 253 uij = IJth(udata, i, j); in func() 261 hdiff = hdc*(ult - TWO*uij + urt); in func() 262 vdiff = vdc*(uup - TWO*uij + udn); in func() 266 IJth(fdata, i, j) = hdiff + vdiff + uij - uij*uij*uij + 2.0; in func()
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H A D | kinLaplace_picard_bnd.c | 237 realtype uij, udn, uup, ult, urt; in func() local 255 uij = IJth(udata, i, j); in func() 263 hdiff = hdc*(ult - TWO*uij + urt); in func() 264 vdiff = vdc*(uup - TWO*uij + udn); in func() 268 IJth(fdata, i, j) = hdiff + vdiff + uij - uij*uij*uij + 2.0; in func()
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H A D | kinLaplace_picard_kry.c | 237 realtype uij, udn, uup, ult, urt; in func() local 255 uij = IJth(udata, i, j); in func() 263 hdiff = hdc*(ult - TWO*uij + urt); in func() 264 vdiff = vdc*(uup - TWO*uij + udn); in func() 268 IJth(fdata, i, j) = hdiff + vdiff + uij - uij*uij*uij + 2.0; in func()
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/dports/math/heyoka/heyoka-0.16.0/benchmark/ |
H A D | mb.cpp | 130 auto uij = rij / sqrt(xt::linalg::dot(rij, rij)[0]); in main() local 138 const auto proj_i = xt::linalg::dot(vi, uij)[0]; in main() 139 const auto proj_j = xt::linalg::dot(vj, uij)[0]; in main() 143 vi -= proj_i * uij; in main() 144 vj -= proj_j * uij; in main() 145 vi += proj_j * uij; in main() 146 vj += proj_i * uij; in main()
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/dports/graphics/raster3d/Raster3D_3.0-7/ |
H A D | rastep.f | 492 uij(i,natm) = uij(i,natm) * 0.0001 510 uij(1,natm) = -1.0 615 uij(1,iatm) = Uiso 616 uij(2,iatm) = Uiso 617 uij(3,iatm) = Uiso 618 uij(4,iatm) = 0.0 619 uij(5,iatm) = 0.0 620 uij(6,iatm) = 0.0 816 anisou(i) = uij(i,iatm) 1325 similarity = Suv( uij(1,iatm), uij(1,jatm) ) [all …]
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/dports/graphics/blender/blender-2.91.0/source/blender/modifiers/intern/ |
H A D | MOD_laplaciandeform.c | 355 sub_v3_v3v3(uij, pj, pi); in rotateDifferentialCoordinates() 356 mul_v3_v3fl(dun, ni, dot_v3v3(uij, ni)); in rotateDifferentialCoordinates() 357 sub_v3_v3(uij, dun); in rotateDifferentialCoordinates() 358 normalize_v3(uij); in rotateDifferentialCoordinates() 359 cross_v3_v3v3(e2, ni, uij); in rotateDifferentialCoordinates() 362 beta = dot_v3v3(uij, di); in rotateDifferentialCoordinates() 388 sub_v3_v3v3(uij, pj, pi); in rotateDifferentialCoordinates() 389 mul_v3_v3fl(dun, ni, dot_v3v3(uij, ni)); in rotateDifferentialCoordinates() 390 sub_v3_v3(uij, dun); in rotateDifferentialCoordinates() 391 normalize_v3(uij); in rotateDifferentialCoordinates() [all …]
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/dports/math/geogram/geogram-1.7.7/src/lib/geogram/NL/ |
H A D | nl_iterative_solvers.c | 361 NLint i, j, io, uij, u0j; in nlSolveSystem_GMRES() local 389 uij=0; in nlSolveSystem_GMRES() 391 u0j=uij; in nlSolveSystem_GMRES() 402 double tmp = c[i]*U[uij]-s[i]*U[uij+1]; in nlSolveSystem_GMRES() 403 U[uij+1] = s[i]*U[uij]+c[i]*U[uij+1]; in nlSolveSystem_GMRES() 404 U[uij] = tmp; in nlSolveSystem_GMRES() 405 ++uij; in nlSolveSystem_GMRES() 408 rd = U[uij]; in nlSolveSystem_GMRES() 412 U[uij] = dd; in nlSolveSystem_GMRES() 413 ++uij; in nlSolveSystem_GMRES()
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/fileio/ |
H A D | pdbio.cpp | 354 … atoms->pdbinfo[i].uij[0], atoms->pdbinfo[i].uij[1], atoms->pdbinfo[i].uij[2], in write_pdbfile_indexed() 355 … atoms->pdbinfo[i].uij[3], atoms->pdbinfo[i].uij[4], atoms->pdbinfo[i].uij[5]); in write_pdbfile_indexed() 461 … if (sscanf(line + 29, "%d%d%d%d%d%d", &atoms->pdbinfo[i].uij[U11], &atoms->pdbinfo[i].uij[U22], in read_anisou() 462 &atoms->pdbinfo[i].uij[U33], &atoms->pdbinfo[i].uij[U12], in read_anisou() 463 &atoms->pdbinfo[i].uij[U13], &atoms->pdbinfo[i].uij[U23]) in read_anisou()
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/gmxana/ |
H A D | gmx_rmsf.cpp | 104 fprintf(fp, "%10d %10d\n", ref->pdbinfo[i].uij[j], calc->pdbinfo[i].uij[j]); in correlate_aniso() 446 pdbatoms->pdbinfo[aid].uij[U11] = static_cast<int>(1e6 * U[i][XX * DIM + XX]); in gmx_rmsf() 447 pdbatoms->pdbinfo[aid].uij[U22] = static_cast<int>(1e6 * U[i][YY * DIM + YY]); in gmx_rmsf() 448 pdbatoms->pdbinfo[aid].uij[U33] = static_cast<int>(1e6 * U[i][ZZ * DIM + ZZ]); in gmx_rmsf() 449 pdbatoms->pdbinfo[aid].uij[U12] = static_cast<int>(1e6 * U[i][XX * DIM + YY]); in gmx_rmsf() 450 pdbatoms->pdbinfo[aid].uij[U13] = static_cast<int>(1e6 * U[i][XX * DIM + ZZ]); in gmx_rmsf() 451 pdbatoms->pdbinfo[aid].uij[U23] = static_cast<int>(1e6 * U[i][YY * DIM + ZZ]); in gmx_rmsf()
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/dports/biology/cufflinks/cufflinks-2.2.1-89-gdc3b0cb/src/locfit/ |
H A D | scb.c | 62 double ss, si, sj, uii, uij, ujj, k1; local 102 uij= covar_par(lf,des,datum(lf,0,ii),datum(lf,0,jj)); 105 c[1] += 2*b3i*b3j*si*sj*uij*uij; 106 c[3] += 2*b3i*b3j*si*si*sj*sj*uij; 107 c[4] += b3i*b3j*uij*(si*si*ujj+sj*sj*uii);
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/dports/graphics/graphviz/graphviz-2.44.1/cmd/gvmap/ |
H A D | power.c | 61 real uij; in power_method() local 96 uij = vector_product(n, u, v[j]); in power_method() 98 u[i] = u[i] - uij *v[j][i]; in power_method()
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/dports/science/cantera/cantera-2.5.1-611-gc4d6ecc15/ext/sundials/examples/cvodes/C_openmp/ |
H A D | cvsAdvDiff_bnd_omp.c | 246 realtype uij, udn, uup, ult, urt, hordc, horac, verdc, hdiff, hadv, vdiff; in f() local 264 #pragma omp parallel for default(shared) private(j, i, uij, udn, uup, ult, urt, hdiff, hadv, vdiff)… in f() 271 uij = IJth(udata, i, j); in f() 279 hdiff = hordc*(ult - TWO*uij + urt); in f() 281 vdiff = verdc*(uup - TWO*uij + udn); in f()
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/dports/science/cantera/cantera-2.5.1-611-gc4d6ecc15/ext/sundials/examples/cvode/C_openmp/ |
H A D | cvAdvDiff_bnd_omp.c | 246 realtype uij, udn, uup, ult, urt, hordc, horac, verdc, hdiff, hadv, vdiff; in f() local 264 #pragma omp parallel for default(shared) private(j, i, uij, udn, uup, ult, urt, hdiff, hadv, vdiff)… in f() 271 uij = IJth(udata, i, j); in f() 279 hdiff = hordc*(ult - TWO*uij + urt); in f() 281 vdiff = verdc*(uup - TWO*uij + udn); in f()
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/dports/math/sundials/sundials-5.7.0/examples/cvode/C_openmp/ |
H A D | cvAdvDiff_bnd_omp.c | 246 realtype uij, udn, uup, ult, urt, hordc, horac, verdc, hdiff, hadv, vdiff; in f() local 264 #pragma omp parallel for default(shared) private(j, i, uij, udn, uup, ult, urt, hdiff, hadv, vdiff)… in f() 271 uij = IJth(udata, i, j); in f() 279 hdiff = hordc*(ult - TWO*uij + urt); in f() 281 vdiff = verdc*(uup - TWO*uij + udn); in f()
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/dports/math/sundials/sundials-5.7.0/examples/cvodes/C_openmp/ |
H A D | cvsAdvDiff_bnd_omp.c | 246 realtype uij, udn, uup, ult, urt, hordc, horac, verdc, hdiff, hadv, vdiff; in f() local 264 #pragma omp parallel for default(shared) private(j, i, uij, udn, uup, ult, urt, hdiff, hadv, vdiff)… in f() 271 uij = IJth(udata, i, j); in f() 279 hdiff = hordc*(ult - TWO*uij + urt); in f() 281 vdiff = verdc*(uup - TWO*uij + udn); in f()
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/dports/science/simbody/simbody-Simbody-3.7/SimTKmath/Integrators/src/CPodes/sundials/tests/ |
H A D | cpsAdvDiff_bnd.c | 109 realtype uij, udn, uup, ult, urt, hordc, horac, verdc, hdiff, hadv, vdiff; in f() local 132 uij = IJth(udata, i, j); in f() 140 hdiff = hordc*(ult - TWO*uij + urt); in f() 142 vdiff = verdc*(uup - TWO*uij + udn); in f()
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