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| int | c_rks_vwn5__ (const double *r__, double *f, double *dfdra) |
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| int | c_uks_vwn5__ (double *ra, double *rb, double *f, double *dfdra, double *dfdrb) |
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| template<int NDIM> |
| void | dft_xc_lda_ene (const Key< NDIM > &key, Tensor< double > &t) |
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| template<int NDIM> |
| void | dft_xc_lda_V (const Key< NDIM > &key, Tensor< double > &t) |
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| static double | pow (const double *a, const double *b) |
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| int | rks_c_vwn5__ (integer *ideriv, integer *npt, doublereal *rhoa1, doublereal *sigmaaa1, doublereal *zk, doublereal *vrhoa, doublereal *vsigmaaa, doublereal *v2rhoa2, doublereal *v2rhoasigmaaa, doublereal *v2sigmaaa2) |
| |
| int | rks_x_lda__ (integer *ideriv, integer *npt, doublereal *rhoa1, doublereal *sigmaaa1, doublereal *zk, doublereal *vrhoa, doublereal *vsigmaaa, doublereal *v2rhoa2, doublereal *v2rhoasigmaaa, doublereal *v2sigmaaa2) |
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| void | wst_munge_grho (int npoint, double *rho, double *grho) |
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| void | wst_munge_rho (int npoint, double *rho) |
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| int | x_rks_s__ (const double *r__, double *f, double *dfdra) |
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| int | x_uks_s__ (double *ra, double *rb, double *f, double *dfdra, double *dfdrb) |
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| void | xc_rks_generic_lda (Tensor< double > rho_alpha, Tensor< double > f, Tensor< double > df_drho) |
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| static double pow |
( |
const double * |
a, |
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const double * |
b |
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) |
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inlinestatic |
References a, and b.
Referenced by madness::BandlimitedPropagator::BandlimitedPropagator(), madness::cartesian_grid< NDIM >::cartesian_grid(), madness::dftgrid< NDIM >::dftgrid(), madness::F12Potentials::F12Potentials(), FermiNucDistFunctor::FermiNucDistFunctor(), GaussianNucleusFunctor::GaussianNucleusFunctor(), HO_function< NDIM >::HO_function(), OpFExact::OpFExact(), slymer::PrimitiveGaussian::PrimitiveGaussian(), madness::ProjRLMFunctor::ProjRLMFunctor(), refpotfunctor::refpotfunctor(), madness::SeparatedConvolution< Q, NDIM >::SeparatedConvolution(), A(), A2(), a_fit(), madness::FunctionImpl< T, NDIM >::add_scalar_inplace(), madness::analytical_slater_functor(), ExactSpinor::angular(), apbar_fit(), apply_potential(), madness::Specialbox_op< T, NDIM >::box_is_at_boundary(), madness::GFit< T, NDIM >::bsh_fit_ndim(), madness::GFit< T, NDIM >::bsh_spherical_moments(), bshrel_fit(), bshrel_OMEGA(), C(), c_rks_vwn5__(), madness::c_rks_vwn5__(), c_uks_vwn5__(), madness::c_uks_vwn5__(), charge_function(), madness::FunctionCommonFunctionality< T, NDIM >::coeffs2values(), madness::FunctionImpl< T, NDIM >::coeffs2values(), ExactSpinor::compute_energy(), madness::MP3::compute_mp3_ef_with_permutational_symmetry(), madness::guessfactory::PolynomialFunctor::compute_value(), madness::guessfactory::PolynomialTrigonometricsFunctor::compute_value(), converge(), madness::Diamagnetic_potential_factor::custom_factor(), madness::FunctionImpl< T, NDIM >::do_apply_directed_screening(), madness::FunctionImpl< T, NDIM >::do_binary_op(), madness::Derivative< T, NDIM >::do_diff2b(), madness::Derivative< T, NDIM >::do_diff2i(), madness::FunctionImpl< T, NDIM >::do_mul(), madness::FunctionImpl< T, NDIM >::do_print_grid(), Ebar(), Ebark(), madness::FunctionImpl< T, NDIM >::err_box(), errsq(), madness::SeparatedConvolution< Q, NDIM >::estimate_costs(), madness::CorePotential::eval(), madness::FunctionImpl< T, NDIM >::eval_cube(), madness::CorePotential::eval_derivative(), madness::CoreOrbital::eval_radial(), madness::CoreOrbital::eval_radial_derivative(), exact_function(), madness::GFit< T, NDIM >::F12sqFit(), f_dipole(), f_quadrupole(), f_spheropole(), fastsum_oscillating(), madness::fcube(), fit(), function(), ExactSpinor::Fvalue(), fxexact(), fyexact(), fzexact(), madness::BandlimitedPropagator::g0_filtered(), madness::smooth< T, NDIM >::gauss_norm(), gaussian(), gaussian1(), gaussian2(), gaussian3(), madness::GFit< T, NDIM >::gaussian_spherical_moments(), madness::smooth< T, NDIM >::get_density_thresh(), madness::GradBSHOperator(), GradBSHOperator_Joel(), madness::GradCoulombOperator(), gradPbarA(), madness::GradSlaterOperator(), madness::Derivative< T, NDIM >::initCoefficients(), madness::TwoElectronInterface< T, NDIM >::initialize(), madness::cartesian_grid< NDIM >::initialize(), madness::SeparatedConvolution< Q, NDIM >::initialize(), madness::FunctionImpl< T, NDIM >::inner_ext_recursive(), madness::GaussianConvolution1D< Q >::issmall(), iterate(), logplot(), main(), DF::make_component_logplots(), make_grad_operator(), Ansatz0::make_guess(), make_operator(), mask(), moments(), madness::FunctionImpl< T, NDIM >::mul(), ContractedGaussianShell::normalize(), madness::ContractedGaussianShell::normalize(), madness::FunctionImpl< T, NDIM >::NScoeffs2values(), nuc_func(), nuclear_charge_function(), madness::Molecule::nuclear_repulsion_second_derivative(), sgl_guess::operator()(), Guess::operator()(), Charge::operator()(), ncf::operator()(), madness::NuclearCorrelationFactor::R_functor::operator()(), madness::BasisFunctions::CartesianGaussian::operator()(), madness::BasisFunctions::SolidHarmonicGaussian::operator()(), madness::Znemo::landau_wave_function::operator()(), QMtest::operator()(), uexact::operator()(), PotentialBasisFunctor::operator()(), GaussianGuess< NDIM >::operator()(), ncf_singularity::operator()(), madness::apply_kernel_helper::slater_kernel::operator()(), gauss_1d::operator()(), Uop::operator()(), madness::slater_kernel::operator()(), GygiPot::Pow< T, DIM >::operator()(), GygiPot::Pow_beta_one< T, DIM >::operator()(), madness::FunctionImpl< T, NDIM >::project_out_op< LDIM >::operator()(), madness::GenericConvolution1D< Q, opT >::Shmoo::operator()(), madness::FunctionImpl< T, NDIM >::do_unary_op_value_inplace< opT >::operator()(), optimize_coeffs(), madness::FunctionImpl< T, NDIM >::parent_to_child(), pbar_fit(), PbarA(), madness::PeriodicBSHOp(), madness::PeriodicBSHOpPtr(), madness::PeriodicCoulombOp(), madness::PeriodicCoulombOpPtr(), madness::FunctionImpl< T, NDIM >::phi_for_mul(), madness::XCfunctional::plot(), plot(), madness::power(), madness::GFit< T, NDIM >::print_accuracy(), FermiNucDistFunctor::print_details(), madness::FunctionImpl< T, NDIM >::print_plane_local(), madness::FunctionImpl< T, NDIM >::print_stats(), madness::FunctionImpl< T, NDIM >::project(), psi_guess(), ExactSpinor::psivalue(), random_gaussian(), RandomGaussian(), madness::FunctionImpl< T, NDIM >::read_grid(), madness::FunctionImpl< T, NDIM >::read_grid2(), madness::LowRankFunction< T, NDIM, LDIM >::reorthonormalize(), rho_function(), rho_gaussian_func3d(), madness::Convolution1D< Q >::rnlij(), madness::GaussianConvolution1D< Q >::rnlp(), simpt2key(), madness::simpt2key(), madness::GFit< T, NDIM >::slater_fit(), madness::smoothed_density(), smoothing_parameter(), madness::smoothing_parameter(), madness::SmoothingOperator(), madness::SmoothingOperator3D(), tbar_fit(), test(), test2(), madness::smooth< T, NDIM >::test_1d(), test_apply_push_1d(), test_basic(), test_bsh(), test_conv(), test_conversion(), test_coulomb(), test_diff(), test_gaussian_num_coeffs(), OptimizationTargetInterface::test_gradient(), madness::OptimizationTargetInterface::test_gradient(), test_hartree_product(), test_integration(), test_io(), test_math(), test_op(), test_opdir(), test_periodic(), test_periodic1(), test_plot(), test_proj(), test_smooth_maxout(), test_spherical_box(), test_stuff(), test_tight_diffuse(), test_vector_composite(), test_xc1(), madness::Key< NDIM >::thisKeyContains(), madness::FunctionImpl< T, NDIM >::trace_local(), madness::FunctionImpl< T, NDIM >::truncate_tol(), uexact(), uinitial(), updatex(), GaussianGuess< NDIM >::val(), Fred::value_and_gradient(), madness::FunctionCommonFunctionality< T, NDIM >::values2coeffs(), madness::FunctionImpl< T, NDIM >::values2coeffs(), madness::FunctionImpl< T, NDIM >::values2NScoeffs(), Vdynamic(), madness::FunctionImpl< T, NDIM >::vol_nsphere(), madness::randomgrid< NDIM >::volume(), x_rks_s__(), madness::x_rks_s__(), x_uks_s__(), madness::x_uks_s__(), xc_functor< NDIM >::xc_potential(), and madness::LowRankFunctionFactory< T, NDIM, LDIM >::Yformer().
