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/dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/Fermion/
H A DBackflow_ee.h319 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 …]
H A DBackflow_eI.h252 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/grid/
H A Dgrid_setspac_params.F17 double precision uij, aij, chij
45 uij = (chij-1.d0)/(chij+1.d0)
46 aij = uij/(uij*uij - 1.D0)
53 & chij, uij, aij
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/grid/
H A Dgrid_setspac_params.F17 double precision uij, aij, chij
45 uij = (chij-1.d0)/(chij+1.d0)
46 aij = uij/(uij*uij - 1.D0)
53 & chij, uij, aij
/dports/science/cantera/cantera-2.5.1-611-gc4d6ecc15/ext/sundials/examples/kinsol/F2003_serial/
H A DkinLaplace_bnd_f2003.f9070 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
/dports/math/sundials/sundials-5.7.0/examples/kinsol/F2003_serial/
H A DkinLaplace_bnd_f2003.f9070 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
H A DkinLaplace_picard_kry_f2003.f9068 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
/dports/science/cantera/cantera-2.5.1-611-gc4d6ecc15/ext/sundials/examples/kinsol/serial/
H A DkinLaplace_bnd.c225 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()
H A DkinLaplace_picard_bnd.c227 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()
/dports/math/sundials/sundials-5.7.0/examples/kinsol/serial/
H A DkinLaplace_bnd.c235 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()
H A DkinLaplace_picard_bnd.c237 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()
H A DkinLaplace_picard_kry.c237 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()
/dports/math/heyoka/heyoka-0.16.0/benchmark/
H A Dmb.cpp130 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()
/dports/graphics/raster3d/Raster3D_3.0-7/
H A Drastep.f492 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 …]
/dports/graphics/blender/blender-2.91.0/source/blender/modifiers/intern/
H A DMOD_laplaciandeform.c355 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 …]
/dports/math/geogram/geogram-1.7.7/src/lib/geogram/NL/
H A Dnl_iterative_solvers.c361 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()
/dports/science/gromacs/gromacs-2021.4/src/gromacs/fileio/
H A Dpdbio.cpp354 … 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()
/dports/science/gromacs/gromacs-2021.4/src/gromacs/gmxana/
H A Dgmx_rmsf.cpp104 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()
/dports/biology/cufflinks/cufflinks-2.2.1-89-gdc3b0cb/src/locfit/
H A Dscb.c62 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);
/dports/graphics/graphviz/graphviz-2.44.1/cmd/gvmap/
H A Dpower.c61 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()
/dports/science/cantera/cantera-2.5.1-611-gc4d6ecc15/ext/sundials/examples/cvodes/C_openmp/
H A DcvsAdvDiff_bnd_omp.c246 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()
/dports/science/cantera/cantera-2.5.1-611-gc4d6ecc15/ext/sundials/examples/cvode/C_openmp/
H A DcvAdvDiff_bnd_omp.c246 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()
/dports/math/sundials/sundials-5.7.0/examples/cvode/C_openmp/
H A DcvAdvDiff_bnd_omp.c246 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()
/dports/math/sundials/sundials-5.7.0/examples/cvodes/C_openmp/
H A DcvsAdvDiff_bnd_omp.c246 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()
/dports/science/simbody/simbody-Simbody-3.7/SimTKmath/Integrators/src/CPodes/sundials/tests/
H A DcpsAdvDiff_bnd.c109 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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