/dports/science/madness/madness-ebb3fd7/src/madness/mra/ |
H A D | testdiff3D.cc | 12 typedef FunctionFactory<double,3> factoryT; typedef 122 functionT u = factoryT(world).f( u_exact ); in main() 123 functionT dudxe = factoryT(world).f(dudx_exact ); in main() 124 functionT dudye = factoryT(world).f(dudy_exact ); in main() 125 functionT dudze = factoryT(world).f(dudz_exact ); in main() 127 functionT xleft_d = factoryT(world).f( xleft_dirichlet) ; in main() 128 functionT xright_d = factoryT(world).f(xright_dirichlet) ; in main() 129 functionT xleft_n = factoryT(world).f( xleft_neumann ) ; in main() 130 functionT xright_n = factoryT(world).f(xright_neumann ) ; in main() 132 functionT yleft_d = factoryT(world).f( yleft_dirichlet) ; in main() [all …]
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H A D | testdiff2D.cc | 12 typedef FunctionFactory<double,2> factoryT; typedef 102 functionT u = factoryT(world).f( u_exact ); in main() 103 functionT dudxe = factoryT(world).f(dudx_exact ); in main() 104 functionT dudye = factoryT(world).f(dudy_exact ); in main() 106 functionT xleft_d = factoryT(world).f( xleft_dirichlet) ; in main() 107 functionT xright_d = factoryT(world).f(xright_dirichlet) ; in main() 108 functionT xleft_n = factoryT(world).f( xleft_neumann ) ; in main() 109 functionT xright_n = factoryT(world).f(xright_neumann ) ; in main() 111 functionT yleft_d = factoryT(world).f( yleft_dirichlet) ; in main() 112 functionT yright_d = factoryT(world).f(yright_dirichlet) ; in main() [all …]
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H A D | testdiff1D.cc | 10 typedef FunctionFactory<double,1> factoryT; typedef 83 functionT u = factoryT(world).f( u_exact ); in main() 84 functionT due = factoryT(world).f(du_exact ); in main() 86 functionT left_d = factoryT(world).f( left_dirichlet) ; in main() 87 functionT right_d = factoryT(world).f(right_dirichlet) ; in main() 88 functionT left_n = factoryT(world).f( left_neumann ) ; in main() 89 functionT right_n = factoryT(world).f(right_neumann ) ; in main()
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H A D | testdiff1Db.cc | 11 typedef FunctionFactory<double,1> factoryT; typedef 93 functionT u = factoryT(world).f( u_exact ); in main() 94 functionT due = factoryT(world).f(du_exact ); in main() 96 functionT left_d = factoryT(world).f( left_dirichlet) ; in main() 97 functionT right_d = factoryT(world).f(right_dirichlet) ; in main() 98 functionT left_n = factoryT(world).f( left_neumann ) ; in main() 99 functionT right_n = factoryT(world).f(right_neumann ) ; in main()
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H A D | testpdiff.cc | 47 typedef FunctionFactory<double,NDIM> factoryT; typedef 97 functionT f = factoryT(world).f(func); in main()
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H A D | testbc.cc | 53 typedef FunctionFactory<double,3> factoryT; typedef 152 functionT spha = factoryT(world).functor(functorT(new Sphere(coordT(0.0), 1.0, sigma))); in main() 153 functionT sphb = factoryT(world).functor(functorT(new Sphere(coordT(0.0), 3.0, sigma))); in main()
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H A D | mraplot.cc | 382 typedef FunctionFactory<T,NDIM> factoryT; in doplot1() typedef 384 Function<T,NDIM> pFunc = factoryT(world).functor(functorT( in doplot1()
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/dports/science/madness/madness-ebb3fd7/src/apps/tdse/ |
H A D | tdse4.cc | 71 typedef FunctionFactory<double,4> factoryT; typedef 384 functionT test = factoryT(world).f(fred); test.truncate(); in testbsh() 385 functionT rhs = (mu*mu)*test - functionT(factoryT(world).f(delsqfred)); in testbsh() 403 functionT zero = factoryT(world); in converge() 619 functionT x = factoryT(world).f(xdipole); in propagate() 620 functionT y = factoryT(world).f(ydipole); in propagate() 621 functionT z = factoryT(world).f(zdipole); in propagate() 622 functionT R = factoryT(world).f(bond_length); in propagate() 740 functionT potn = factoryT(world).f(Vn); potn.truncate(); in doit() 742 functionT pote = factoryT(world).f(Ve); pote.truncate(); in doit() [all …]
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H A D | tdse.cc | 213 typedef FunctionFactory<double,3> factoryT; typedef 749 functionT potn = factoryT(world).f(V); potn.truncate(param.thresh); in propagate() 768 functionT dpotn_dx = factoryT(world).f(dVdx); dpotn_dx.truncate(param.thresh); in propagate() 776 functionT x = factoryT(world).f(xdipole); in propagate() 777 functionT y = factoryT(world).f(ydipole); in propagate() 778 functionT z = factoryT(world).f(zdipole); in propagate() 939 functionT potn = factoryT(world).f(V); potn.truncate(); in doit() 959 functionT psi1s = factoryT(world).f(guess1s); in doit() 971 functionT psi2s = factoryT(world).f(guess2s); in doit() 991 functionT y = factoryT(world).f(ydipole); in doit() [all …]
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H A D | tdse.confused.cc | 207 typedef FunctionFactory<double,3> factoryT; typedef 691 functionT potn = factoryT(world).f(V); potn.truncate(); in propagate() 692 functionT dpotn_dx = factoryT(world).f(dVdx); in propagate() 693 functionT dpotn_dy = factoryT(world).f(dVdy); in propagate() 694 functionT dpotn_dz = factoryT(world).f(dVdz); in propagate() 700 functionT x = factoryT(world).f(xdipole); in propagate() 701 functionT y = factoryT(world).f(ydipole); in propagate() 702 functionT z = factoryT(world).f(zdipole); in propagate() 863 functionT potn = factoryT(world).f(V); potn.truncate(); in doit() 883 functionT psi = factoryT(world).f(guess); in doit()
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/dports/science/madness/madness-ebb3fd7/src/examples/ |
H A D | csqrt.cc | 44 typedef FunctionFactory<std::complex<double>,1> factoryT; typedef 79 cfunctionT boring = factoryT(world).f(f); in main()
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H A D | tdse_example.cc | 58 typedef FunctionFactory<double,3> factoryT; typedef 233 functionT zdip = factoryT(world).f(zdipole); in propagate() 300 functionT psi = factoryT(world).f(guess); in main() 301 functionT potn = factoryT(world).f(V); in main()
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H A D | heat.cc | 69 typedef FunctionFactory<double,3> factoryT; typedef 115 functionT u0 = factoryT(world).f(uinitial); in main()
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H A D | graveyard | 47 typedef FunctionFactory<double,3> factoryT; 151 functionT rho = factoryT(world).functor(functorT(new Test())); 164 rho = functionT(factoryT(world).functor(functorT(new Test()))); 357 typedef FunctionFactory<double,3> factoryT; 401 functionT rho = factoryT(world).functor(functorT(new MolecularDensityFunctor(molecule))); 631 typedef FunctionFactory<double,3> factoryT; 664 …v[i] = functionT(factoryT(world).functor(functorT(RandomGaussian<double,3>(cell,100.0))).fence(fal… 686 …v[i] = functionT(factoryT(world).functor(functorT(RandomGaussian<double,3>(cell,1000.0))).fence(fa…
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H A D | hefxc.cc | 40 typedef FunctionFactory<double,3> factoryT; typedef
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H A D | hedft.cc | 41 typedef FunctionFactory<double,3> factoryT; typedef
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H A D | h2dft.cc | 39 typedef FunctionFactory<double,3> factoryT; typedef
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/dports/science/madness/madness-ebb3fd7/src/apps/nick/ |
H A D | tdse1.cc | 192 typedef FunctionFactory<double,NDIM> factoryT; typedef 633 functionT potn = factoryT(world).f(V); potn.truncate(); in propagate() 634 functionT dpotn_dx = factoryT(world).f(dVdx); in propagate() 635 functionT dpotn_dy = factoryT(world).f(dVdy); in propagate() 636 functionT dpotn_dz = factoryT(world).f(dVdz); in propagate() 642 functionT x = factoryT(world).f(xdipole); in propagate() 643 functionT y = factoryT(world).f(ydipole); in propagate() 644 functionT z = factoryT(world).f(zdipole); in propagate() 770 functionT potn = factoryT(world).f(Vsc); potn.truncate(); in doit()
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H A D | wavef.h | 73 typedef FunctionFactory<double,NDIM> factoryT; typedef
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/dports/science/madness/madness-ebb3fd7/src/apps/polar/ |
H A D | mcpfit.cc | 53 typedef FunctionFactory<double,3> factoryT; typedef 418 mask = functionT(factoryT(world).f(mask3).initial_level(4).norefine()); in set_protocol() 522 functionT rho_c = factoryT(world); in make_reference() 548 …functionT nc_over_r = factoryT(world).functor(functorT(new NcOverR(2*ncore, smoothing_parameter(2*… in make_reference() 593 … functionT core = factoryT(world).functor(functorT(new CoreOrbitalFunctor(corepot, atn, c, m))); in make_reference() 620 …u1 = functionT(factoryT(world).functor(functorT(new PotentialBasisFunctor(cp.n[i], cp.alpha[i], cp… in project_potential_basis() 632 …functionT umcp = factoryT(world).functor(functorT(new CorePotentialFunctor(cp))).thresh(FunctionDe… in make_Upsi() 687 functionT rf = factoryT(world).functor(functorT(new RadiusFunctor())); in calc_optimal_coeffs() 762 functionT rf = factoryT(world).functor(functorT(new RadiusFunctor())); in compute_residuals()
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H A D | moldft.cc | 150 typedef FunctionFactory<double,3> factoryT; typedef 2019 functionT rho = factoryT(world); in make_density() 2041 functionT rho = factoryT(world); in make_density() 4390 functionT rho = factoryT(world); in make_density_ground() 4414 functionT drho = factoryT(world); in make_derivative_density() 4434 functionT dJ = factoryT(world); in calc_derivative_Jmo() 4435 functionT dJmo = factoryT(world); in calc_derivative_Jmo() 4436 functionT j = factoryT(world); in calc_derivative_Jmo() 4456 functionT dKmo = factoryT(world); in calc_exchange_function() 4457 functionT k1 = factoryT(world); in calc_exchange_function() [all …]
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H A D | desktop | 152 typedef FunctionFactory<double,3> factoryT; 1950 functionT rho = factoryT(world); 1972 functionT rho = factoryT(world); 4659 functionT rhs = factoryT(world); 4672 brho = factoryT(world); 4782 functionT dJ = factoryT(world); 4785 functionT j1 = factoryT(world); 4786 functionT j2 = factoryT(world); 4805 functionT k1 = factoryT(world); 4806 functionT k2 = factoryT(world); [all …]
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/dports/science/madness/madness-ebb3fd7/src/apps/moldft/ |
H A D | mcpfit.cc | 53 typedef FunctionFactory<double,3> factoryT; typedef 419 mask = functionT(factoryT(world).f(mask3).initial_level(4).norefine()); in set_protocol() 523 functionT rho_c = factoryT(world); in make_reference() 549 …functionT nc_over_r = factoryT(world).functor(functorT(new NcOverR(2*ncore, smoothing_parameter(2*… in make_reference() 594 … functionT core = factoryT(world).functor(functorT(new CoreOrbitalFunctor(corepot, atn, c, m))); in make_reference() 621 …u1 = functionT(factoryT(world).functor(functorT(new PotentialBasisFunctor(cp.n[i], cp.alpha[i], cp… in project_potential_basis() 633 …functionT umcp = factoryT(world).functor(functorT(new CorePotentialFunctor(cp))).thresh(FunctionDe… in make_Upsi() 688 functionT rf = factoryT(world).functor(functorT(new RadiusFunctor())); in calc_optimal_coeffs() 763 functionT rf = factoryT(world).functor(functorT(new RadiusFunctor())); in compute_residuals()
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/dports/science/madness/madness-ebb3fd7/src/apps/chem/ |
H A D | SCF.cc | 552 functionT fdip = factoryT(world).functor( in localize_boys() 922 factoryT(world).functor( in initial_guess() 1186 functionT rho = factoryT(world); in make_density() 1207 functionT rho = factoryT(world); in make_density() 1494 functionT fdip = factoryT(world).functor( in dipole_matrix_elements() 1529 functionT dipolefunc = factoryT(world) in dipole() 3047 functionT rho = factoryT(world); in make_density_ground() 3070 functionT drho = factoryT(world); in make_derivative_density() 3090 functionT dKmo = factoryT(world); in calc_exchange_function() 3095 functionT k1 = factoryT(world); in calc_exchange_function() [all …]
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H A D | SCF.h | 74 typedef FunctionFactory<double,3> factoryT; typedef 285 _f = factoryT(world).functor(functorT(new DipoleFunctor(2))); in VextCosFunctor() 390 mask = functionT(factoryT(world).f(mask3).initial_level(4).norefine()); in set_protocol()
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