rk.cc File Reference

#include <madness/mra/mra.h>
#include <madness/mra/operator.h>
#include <madness/world/vector.h>
#include <madness/mra/nonlinsol.h>
#include <cstdio>
#include "DKops.h"

Include dependency graph for rk.cc:

Classes
class	FiniteNucleusPotential
struct	Guess
struct	lbcost< T, NDIM >

Functions
void	a_fit (double dx, double thresh, double quadacc, std::vector< double > &coeffs, std::vector< double > &expnts, double &Cdelta)
void	apbar_fit (double dx, double thresh, double quadacc, std::vector< double > &coeffs, std::vector< double > &expnts, double &Cdelta)
real_function_3d	apply_laplacian (World &world, const real_function_3d &psi)
real_function_3d	apply_potential (const real_function_3d &Vnuc, const real_function_3d &psi)
void	bshrel_fit (double epsilon, double dx, double thresh, double quadacc, std::vector< double > &coeffs, std::vector< double > &expnts, double &Cdelta)
double	compute_energy (World &world, const real_function_3d &psi, const real_function_3d &V, bool doprint=false)
double	compute_energy_simple (World &world, const real_function_3d &psi, const real_function_3d &Vpsi, bool doprint=false)
real_function_3d	iterate (World &world, const real_function_3d &V, const real_function_3d &psi, double &eps)
void	logplot (double Z, const real_function_3d &psi, double lo=1e-7, double hi=L *0.5)
int	main (int argc, char **argv)
real_convolution_3d	make_bsh_operator (World &world, double eps, double &fac)
static std::vector< real_convolution_3d_ptr >	make_grad_operator (World &world, std::vector< double > C, const std::vector< double > T, const double Cdelta, int k=FunctionDefaults< 3 >::get_k())
	Factory function generating operator for convolution with grad(operator) in 3D.
real_convolution_3d	make_operator (World &world, const std::vector< double > &C, const std::vector< double > &T, double Cdelta)
	Given coefficients and exponents make the 3D operator adding delta part to last Gaussian.
void	pbar_fit (double dx, double thresh, double quadacc, std::vector< double > &coeffs, std::vector< double > &expnts, double &Cdelta)
double	rk_v (double Z)
	Makes the relativistic equivalent of the BSH operator.
void	tbar_fit (double dx, double thresh, double quadacc, std::vector< double > &coeffs, std::vector< double > &expnts, double &Cdelta)

Variables
static const bool	DK1 = true
static const bool	FINITENUC = false
static const long	k = 10
static const double	L = 50.0
static const bool	NONREL = false
static const double	op_dx =1e-16
static const double	op_quadacc =1e-8
static const double	op_thresh =1e-8
static const bool	RK = false
static const double	thresh = 1e-8
static double	Z = -1

Function Documentation

a_fit()

void a_fit	(	double	dx,
		double	thresh,
		double	quadacc,
		std::vector< double > &	coeffs,
		std::vector< double > &	expnts,
		double &	Cdelta
	)

References a_OMEGA(), h(), munge_quadrature_points(), norm(), PI, Q(), q(), relops_h(), sum, and thresh.

apbar_fit()

void apbar_fit	(	double	dx,
		double	thresh,
		double	quadacc,
		std::vector< double > &	coeffs,
		std::vector< double > &	expnts,
		double &	Cdelta
	)

References apbar_OMEGA(), c, h(), m, munge_quadrature_points(), norm(), PI, Q(), q(), relops_h(), sum, and thresh.

apply_laplacian()

real_function_3d apply_laplacian	(	World &	world,
		const real_function_3d &	psi
	)

References axis, and psi().

apply_potential()

real_function_3d apply_potential	(	const real_function_3d &	Vnuc,
		const real_function_3d &	psi
	)

References axis, DK1, gradPbarA(), NONREL, op(), PbarA(), madness::constants::pi, pow(), psi(), RK, madness::Function< T, NDIM >::truncate(), madness::truncate(), and madness::Function< T, NDIM >::world().

Referenced by compute_energy(), and iterate().

bshrel_fit()

void bshrel_fit	(	double	epsilon,
		double	dx,
		double	thresh,
		double	quadacc,
		std::vector< double > &	coeffs,
		std::vector< double > &	expnts,
		double &	Cdelta
	)

References bshrel_OMEGA(), epsilon, h(), norm(), PI, q(), sum, and thresh.

compute_energy()

double compute_energy	(	World &	world,
		const real_function_3d &	psi,
		const real_function_3d &	V,
		bool	doprint = false
	)

References madness::apply(), apply_potential(), axis, DK1, madness::inner(), NONREL, madness::print(), psi(), madness::World::rank(), RK, Tbar(), and V().

Referenced by main().

compute_energy_simple()

double compute_energy_simple	(	World &	world,
		const real_function_3d &	psi,
		const real_function_3d &	Vpsi,
		bool	doprint = false
	)

References madness::apply(), axis, DK1, madness::inner(), NONREL, madness::print(), psi(), madness::World::rank(), RK, and Tbar().

Referenced by iterate().

iterate()

real_function_3d iterate	(	World &	world,
		const real_function_3d &	V,
		const real_function_3d &	psi,
		double &	eps
	)

References madness::apply(), apply_potential(), compute_energy_simple(), make_bsh_operator(), norm(), madness::Function< T, NDIM >::norm2(), op(), psi(), madness::Function< T, NDIM >::scale(), madness::Function< T, NDIM >::truncate(), and V().

Referenced by main().

logplot()

void logplot	(	double	Z,
		const real_function_3d &	psi,
		double	lo = 1e-7,
		double	hi = L*0.5
	)

References DK1, lo, NONREL, pow(), psi(), RK, and Z.

Referenced by main().

main()

int main	(	int	argc,
		char **	argv
	)

References madness::LoadBalanceDeux< NDIM >::add_tree(), SafeMPI::COMM_WORLD, compute_energy(), DK1, madness::WorldGopInterface::fence(), madness::finalize(), FINITENUC, madness::World::gop, madness::initialize(), iterate(), k, L, madness::LoadBalanceDeux< NDIM >::load_balance(), logplot(), NONREL, madness::print(), psi(), madness::World::rank(), madness::FunctionDefaults< NDIM >::redistribute(), residual(), RK, rk_v(), madness::Function< T, NDIM >::scale(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_thresh(), madness::FunctionDefaults< NDIM >::set_truncate_mode(), madness::FunctionDefaults< NDIM >::set_truncate_on_project(), madness::startup(), thresh, madness::Function< T, NDIM >::truncate(), and Z.

make_bsh_operator()

real_convolution_3d make_bsh_operator	(	World &	world,
		double	eps,
		double &	fac
	)

References madness::BSHOperator3D(), e(), Ebar(), and NONREL.

Referenced by iterate().

make_grad_operator()

static std::vector< real_convolution_3d_ptr > make_grad_operator ( World &  world, std::vector< double >  C, const std::vector< double >  T, const double  Cdelta, int  k = FunctionDefaults<3>::get_k()  )

static

Factory function generating operator for convolution with grad(operator) in 3D.

Returns a 3-vector containing the convolution operator for the x, y, and z components of grad(operator) where the operator is provided as a sum over Gaussians

References c, d, madness::dir, madness::FunctionDefaults< NDIM >::get_cell_width(), k, mu, madness::Tensor< T >::normf(), pi, madness::constants::pi, pow(), and T().

make_operator()

real_convolution_3d make_operator	(	World &	world,
		const std::vector< double > &	C,
		const std::vector< double > &	T,
		double	Cdelta
	)

Given coefficients and exponents make the 3D operator adding delta part to last Gaussian.

References c, madness::constants::pi, pow(), and T().

pbar_fit()

void pbar_fit	(	double	dx,
		double	thresh,
		double	quadacc,
		std::vector< double > &	coeffs,
		std::vector< double > &	expnts,
		double &	Cdelta
	)

References c, h(), m, munge_quadrature_points(), norm(), pbar_OMEGA(), PI, q(), relops_h(), sum, and thresh.

rk_v()

double rk_v

(

double

Z

)

Makes the relativistic equivalent of the BSH operator.

Makes the Tbar operator (T_rel = E0-mc2 = Tbar T_nonrel = -1/2 Tbar del**2) Makes the Pbar operator Makes the APbar operator Makes the gradient of the APbar operator Makes the A operator (including the 1/sqrt(2) piece) Returns the exponent of the wavefunction cusp at the origin for RK

References std::abs(), c, DK1, e(), NONREL, madness::constants::pi, v, and Z.

Referenced by main().

tbar_fit()

void tbar_fit	(	double	dx,
		double	thresh,
		double	quadacc,
		std::vector< double > &	coeffs,
		std::vector< double > &	expnts,
		double &	Cdelta
	)

References h(), munge_quadrature_points(), norm(), PI, q(), relops_h(), sum, tbar_OMEGA(), and thresh.

Variable Documentation

DK1

const bool DK1 = true

static

Referenced by apply_potential(), compute_energy(), compute_energy_simple(), logplot(), main(), and rk_v().

FINITENUC

const bool FINITENUC = false

static

Referenced by main().

k

const long k = 10

static

Referenced by madness::BandlimitedPropagator::BandlimitedPropagator(), madness::ConvolutionData1D< Q >::ConvolutionData1D(), Key::Key(), madness::FunctionCommonData< T, NDIM >::_init_quadrature(), madness::FunctionCommonData< T, NDIM >::_init_twoscale(), madness::MP2::add_local_coupling(), madness::apply(), madness::autoc(), madness::bgq_mtxmq_padded(), madness::bgq_mtxmq_padded(), madness::bgq_mtxmq_padded(), madness::bgq_mtxmq_padded(), madness::BSHOperator(), madness::BSHOperator3D(), madness::BSHOperatorPtr(), madness::BSHOperatorPtr3D(), bshrel_omega(), madness::CompositeFunctorInterface< T, NDIM, MDIM >::check_redundant(), madness::PNO::compute_cispd_correction_gs(), madness::PNO::compute_cispd_f12_correction_gs(), madness::PNO::compute_cispd_fluctuation_matrix(), madness::F12Potentials::compute_fQg_integral(), madness::MP2::compute_gQf(), madness::CC2::compute_local_coupling(), madness::MP3::compute_mp3_ef(), madness::MP3::compute_mp3_ef(), madness::MP3::compute_mp3_ef_low_scaling(), madness::MP3::compute_mp3_ef_with_permutational_symmetry(), madness::MP3::compute_mp3_klmn(), madness::MP3::compute_mp3_klmn(), madness::MP3::compute_mp3_klmn_fast(), madness::SRConf< T >::copy_slice(), madness::CoulombOperator(), madness::CoulombOperatorPtr(), madness::TensorTrain< T >::decompose(), BoysLocalization::DIP(), madness::Localizer::DIP(), madness::FunctionImpl< T, NDIM >::do_print_grid(), doit(), madness::SRConf< T >::emul(), madness::TensorTrain< T >::emul(), madness::FunctionImpl< T, NDIM >::eval_cube(), madness::CoreOrbital::eval_radial(), madness::CoreOrbital::eval_radial_derivative(), madness::exchange_anchor_test(), exchange_anchor_test(), madness::F2GOperator(), madness::F2GOperatorPtr(), fastsum_oscillating(), madness::fcube(), madness::FGOperator(), madness::FGOperatorPtr(), Key::foreach_child(), madness::free_space_derivative(), madness::BandlimitedPropagator::g0_filtered(), madness::gauss_legendre_numeric(), madness::GaussOperator(), madness::GaussOperatorPtr(), madness::TensorTrain< T >::gaxpy(), madness::TensorTrain< T >::gaxpy(), madness::cblas::gemm(), madness::cblas::gemm(), madness::cblas::gemm(), madness::cblas::gemm(), madness::Solver< T, NDIM >::genkmesh(), madness::GaussianConvolution1DCache< Q >::get(), PNOTensors::Tensor_IJ_IK< T >::get(), PNOTensors::Tensor_IJ_KJ< T >::get(), madness::FunctionImpl< T, NDIM >::get_k(), madness::TDHF::get_tda_potential(), madness::StrongOrthogonalityProjector< T, NDIM >::get_vectors_for_outer_product(), madness::GradBSHOperator(), GradBSHOperator_Joel(), madness::GradCoulombOperator(), madness::gradient_operator(), gradPbarA(), madness::GradSlaterOperator(), madness::BasisFunctions::guess_contracted_virtuals_from_file(), madness::MP2::guess_mp1_3(), Key::hash(), hashbig(), hashlittle(), hashlittle2(), hashword(), PNOTensors::Tensor_IJ_IK< T >::ijk(), PNOTensors::Tensor_IJ_KJ< T >::ijk(), madness::CCPair::info(), PNOTensors::Tensor_IJ_IK< T >::is_initialized(), PNOTensors::Tensor_IJ_KJ< T >::is_initialized(), PNOTensors::Tensor_IJ_IK< T >::is_unique(), PNOTensors::Tensor_IJ_KJ< T >::is_unique(), madness::PNO::iterate_pairs_internal(), jacobi(), madness::jacobi(), jacobi(), madness::MP2::K(), madness::FunctionFactory< T, NDIM >::k(), TestSystolicMatrixAlgorithm< T >::kernel(), kinetic_energy_matrix(), kinetic_energy_matrix_slow(), madness::legendre_scaling_functions(), madness::load_coeffs(), madness::SCF::load_mos(), Calculation::load_mos(), madness::Solver< T, NDIM >::load_orbitals(), madness::lq_result(), LSQ(), main(), main(), madness::guessfactory::make_auto_polynom_strings(), madness::EigSolver< T, NDIM >::make_bsh_operators(), madness::SCF::make_fock_matrix(), make_grad_operator(), make_k(), madness::Solver< T, NDIM >::make_kinetic_matrix(), madness::TDHF::make_overlap_matrix(), madness::TDHF::make_perturbed_fock_matrix(), madness::CompositeFunctorInterface< T, NDIM, MDIM >::make_redundant(), AnsatzBase::make_vbra(), makeao(), madness::Solver< T, NDIM >::matrix_exponential(), matrix_exponential(), madness::Molecule::moment_of_inertia(), mTxm(), madness::mTxm(), mTxm(), madness::mTxm_reference(), mTxm_tune(), mTxm_tune(), mtxmq(), mTxmq(), mtxmq(), mtxmq(), mtxmq(), mTxmq(), mTxmq(), madness::mTxmq_padding(), madness::mTxmq_reference(), madness::mTxmT(), madness::mTxmT_reference(), madness::mxm(), madness::mxm_reference(), madness::mxmT(), madness::mxmT_reference(), KeyChildIterator::operator bool(), MolecularGuessDensityFunctor::operator()(), AtomicBasisFunctor< Q >::operator()(), NuclearDensityFunctor::operator()(), madness::WSTAtomicBasisFunctor::operator()(), madness::density_mask_operator::operator()(), madness::Tensor< T >::operator()(), madness::Tensor< T >::operator()(), madness::Tensor< T >::operator()(), madness::Tensor< T >::operator()(), slymer::PolynomialCoeffs::operator()(), wstFunctor< Q >::operator()(), Tbar_omega::operator()(), A_omega::operator()(), APbar_omega::operator()(), Pbar_omega::operator()(), madness::Tensor< T >::operator()(), madness::Tensor< T >::operator()(), madness::Tensor< T >::operator()(), madness::Tensor< T >::operator()(), madness::Tensor< T >::operator()(), madness::Tensor< T >::operator()(), madness::Tensor< T >::operator()(), madness::Tensor< T >::operator()(), madness::Tensor< T >::operator()(), madness::Tensor< T >::operator()(), KeyChildIterator::operator++(), Key::operator==(), opt(), opt(), madness::orgqr(), orgqr_(), orgqr_(), orgqr_(), orgqr_(), madness::Molecule::orient(), madness::outer(), p(), Key::parent(), madness::periodic_derivative(), madness::PeriodicBSHOp(), madness::PeriodicBSHOperator3D(), madness::PeriodicBSHOperatorPtr3D(), madness::PeriodicBSHOpPtr(), madness::PeriodicCoulombOp(), madness::PeriodicCoulombOpPtr(), madness::PeriodicHFExchangeOperator(), madness::FunctionImpl< T, NDIM >::phi_for_mul(), madness::plot_cubefile(), plotvtk(), madness::PNO::pno_compress(), madness::MolecularOrbitals< T, NDIM >::post_process_mos(), madness::FunctionDefaults< NDIM >::print(), madness::BasisFunctions::print_contracted_basis(), print_cube(), print_cube(), print_cube(), Spinor::print_norms(), madness::FunctionImpl< T, NDIM >::print_plane_local(), madness::FunctionImpl< T, NDIM >::print_stats(), madness::project(), madness::qm_1d_free_particle_propagator(), madness::qm_free_particle_propagator(), madness::qm_free_particle_propagatorPtr(), madness::read_data(), madness::read_twoscale(), madness::readmat(), madness::GTHPseudopotential< Q >::reproject(), madness::ProjRLMFunctor::screened(), Key::serialize(), PNOTensors::Tensor_IJ_IK< T >::set(), PNOTensors::Tensor_IJ_KJ< T >::set(), madness::FunctionDefaults< NDIM >::set_defaults(), madness::Solver< T, NDIM >::set_occs2(), Calculation::set_protocol(), madness::SCF::set_protocol(), madness::SRConf< T >::set_size_and_dim(), madness::apply_kernel_helper::slater_apply(), madness::SlaterF12Operator(), madness::SlaterF12OperatorPtr(), madness::SlaterF12sqOperator(), madness::SlaterF12sqOperatorPtr(), madness::SlaterOperator(), madness::SlaterOperatorPtr(), madness::SlaterOperatorPtr_ND(), madness::Nemo::smoothen(), madness::CC2::solve(), madness::SpectralPropagator::solve(), madness::EigSolver< T, NDIM >::solve(), solve(), madness::SpectralPropagatorGaussLobatto::step(), madness::SpectralPropagator::step(), madness::PNO::t_solve(), tabulate(), test(), test(), test2(), Test7(), test_adaptive_tree(), test_bsh(), test_chin_chen(), test_conv(), test_converged_function(), test_conversion(), test_coulomb(), test_in(), test_opdir(), test_out(), test_per(), test_periodic(), test_periodic1(), test_periodic2(), test_periodic_bsh(), test_qm(), test_stuff(), madness::test_svd(), test_trotter(), madness::test_two_scale_coefficients(), test_xc1(), testgradG(), testPeriodicCoulomb3d(), madness::TDHF::transform(), transform(), transform3d(), madness::PNO::transform_pairs(), madness::TensorTrain< T >::truncate(), madness::tt_identity(), madness::two_scale_coefficients(), madness::two_scale_hg(), update(), madness::CCConvolutionOperator< T, NDIM >::update_elements(), and madness::PNO::update_pno().

L

const double L = 50.0

static

Referenced by madness::DFTCoulombPeriodicOp< T, NDIM >::DFTCoulombPeriodicOp(), madness::DFTNuclearChargeDensityOp< T, NDIM >::DFTNuclearChargeDensityOp(), madness::add(), madness::FunctionImpl< T, NDIM >::add_scalar_inplace(), madness::binary_op(), MolecularEntity::bounding_cube(), madness::Molecule::bounding_cube(), madness::DFT< T, NDIM >::calculate_tot_coulomb_energy(), madness::DFT< T, NDIM >::calculate_tot_pe_sp(), madness::SeparatedConvolution< Q, NDIM >::check_cubic(), madness::MP3::compute_mp3_klmn(), madness::MolecularOptimizer::compute_reduced_mass(), compute_reduced_mass(), madness::FunctionImpl< T, NDIM >::do_mul(), madness::do_response_density_vtk_plots(), madness::do_response_orbital_vtk_plots(), madness::do_vtk_plots(), madness::do_vtk_plots(), exact_cosine(), exact_spheropole(), f_cosine(), madness::smooth< T, NDIM >::gaussian_smoothing(), madness::gaxpy(), madness::FunctionImpl< T, NDIM >::gaxpy_ext_recursive(), madness::gaxpy_oop(), KAIN(), madness::KAIN(), madness::trajectory< NDIM >::line_xyz(), madness::SCF::load_mos(), main(), main(), madness::mul_sparse(), AtomicBasisFunctor< Q >::operator()(), opposing_field_potential(), madness::orthonormalize_cd(), madness::PNO::orthonormalize_cholesky(), madness::orthonormalize_rrcd(), periodic_sum(), periodic_sum_partial(), madness::PeriodicBSHOp(), madness::PeriodicBSHOpPtr(), madness::PeriodicCoulombOp(), madness::PeriodicCoulombOpPtr(), printfunc(), madness::MolecularOrbitals< T, NDIM >::read_restartdata(), madness::MolecularOrbitals< T, NDIM >::save_restartdata(), madness::BaseTensor::set_dims_and_size(), madness::SmoothingOperator(), madness::SmoothingOperator3D(), madness::EigSolver< T, NDIM >::solve(), solve(), slymer::Gaussian_Functor::special_level(), madness::sub(), test2(), madness::smooth< T, NDIM >::test_1d(), test_apply_push_1d(), test_chin_chen(), test_he_potential(), test_hf_be(), test_hf_he(), test_hydro(), test_modified(), test_op(), test_plot(), test_proj(), test_qm(), test_recursive_application(), test_trotter(), test_xc2(), madness::transform(), madness::transform(), madness::TensorTrain< T >::truncate(), madness::GFit< T, NDIM >::truncate_periodic_expansion(), madness::FunctionImpl< T, NDIM >::truncate_tol(), madness::detail::Vm_cstr< wchar_t >(), and madness::vmulXX().

NONREL

const bool NONREL = false

static

Referenced by apply_potential(), compute_energy(), compute_energy_simple(), logplot(), main(), make_bsh_operator(), and rk_v().

op_dx

const double op_dx =1e-16

static

Referenced by FiniteNucleusPotential::expnt(), and Guess::operator()().

op_quadacc

const double op_quadacc =1e-8

static

op_thresh

const double op_thresh =1e-8

static

RK

const bool RK = false

static

Referenced by apply_potential(), compute_energy(), compute_energy_simple(), logplot(), and main().

thresh

const double thresh = 1e-8

static

Referenced by madness::Coulomb< T, NDIM >::Coulomb(), MiniDFT::MiniDFT(), madness::RandomizedMatrixDecomposition< T >::RandomizedMatrixDecomposition(), a_fit(), madness::MP2::add_local_coupling(), madness::GenTensor< T >::add_SVD(), madness::SRConf< T >::add_SVD(), madness::adq(), madness::adq1(), apbar_fit(), madness::apply(), apply_BSH(), apply_BSH_new(), madness::GTHPseudopotential< Q >::apply_potential(), madness::GTHPseudopotential< Q >::apply_potential_simple(), madness::FunctionImpl< T, NDIM >::assemble_coefficients(), madness::FunctionImpl< T, NDIM >::autorefine_square_test(), madness::XCfunctional::binary_munge(), bshrel_fit(), madness::HartreeFock< T, NDIM >::calculate_exchange_energy(), madness::DFT< T, NDIM >::calculate_tot_coulomb_energy(), madness::DFT< T, NDIM >::calculate_tot_pe_sp(), check(), check_err(), madness::CC2::compute_local_coupling(), madness::SVDTensor< T >::compute_svd(), madness::SCF::diag_fock_matrix(), madness::distributed_localize_PM(), madness::SVDTensor< T >::divide_and_conquer_reduce(), dnuclear_anchor_test(), madness::Solver< T, NDIM >::do_rhs(), madness::Solver< T, NDIM >::do_rhs_simple(), MiniDFT::doit(), doit(), madness::estimate_area(), madness::exchange_anchor_test(), exchange_anchor_test(), madness::smooth< T, NDIM >::get_density_thresh(), madness::FunctionImpl< T, NDIM >::get_thresh(), madness::MP2::guess_mp1_3(), madness::hartree_product(), madness::hartree_product(), madness::NuclearCorrelationFactor::initialize(), madness::CCParameters::initialize_parameters(), is_aligned(), is_centered_normal(), is_close(), madness::Znemo::iterate(), madness::SCF::load_mos(), Calculation::load_mos(), madness::Solver< T, NDIM >::load_orbitals(), madness::Localizer::localize_boys(), madness::Localizer::localize_new(), madness::Localizer::localize_PM(), main(), main(), MiniDFT::make_bsh_operators(), MiniDFT::make_coulomb_potential(), madness::smooth< T, NDIM >::make_mask(), make_nuclear_charge_density(), madness::Solver< T, NDIM >::make_nuclear_charge_density_impl(), make_nuclear_charge_density_individual(), madness::Nemo::make_sigma(), madness::MP2::make_Uphi0(), madness::SRConf< T >::max_sigma(), madness::smooth< T, NDIM >::merge_functions(), madness::NemoBase::need_recompute_factors_and_potentials(), madness::Znemo::need_recompute_factors_and_potentials(), nuclear_anchor_test(), madness::HartreeFockExchangeOp< T, NDIM >::op_o(), madness::HartreeFockCoulombOp< T, NDIM >::op_r(), madness::StrongOrthogonalityProjector< T, NDIM >::operator()(), madness::op_leaf_op< T, NDIM, opT >::operator()(), madness::hartree_leaf_op< T, NDIM >::operator()(), madness::hartree_convolute_leaf_op< T, NDIM, LDIM, opT >::operator()(), BoysLocalization::operator()(), madness::ortho3(), madness::ortho5(), madness::SVDTensor< T >::orthonormalize(), p(), pbar_fit(), madness::MolecularOrbitals< T, NDIM >::post_process_mos(), madness::Leaf_op< T, NDIM, opT, specialboxT >::post_screening(), madness::FunctionDefaults< NDIM >::print(), AtomicBasisSet::print_anal(), madness::AtomicBasisSet::print_anal(), madness::project(), madness::FunctionImpl< T, NDIM >::project_refine_op(), madness::rank_revealing_decompose(), madness::FunctionImpl< T, NDIM >::reconstruct_op(), madness::GenTensor< T >::reduce_rank(), madness::FunctionImpl< T, NDIM >::reduce_rank(), madness::reduce_rank(), madness::CCPairFunction< T, NDIM >::remove_linearly_dependent_terms(), madness::LowRankFunction< T, NDIM, LDIM >::reorthonormalize(), madness::GTHPseudopotential< Q >::reproject(), run_all_calculations(), madness::FunctionDefaults< NDIM >::set_defaults(), madness::Nemo_complex_Parameters::set_derived_values(), madness::Nemo::set_protocol(), Calculation::set_protocol(), madness::SCF::set_protocol(), madness::FunctionImpl< T, NDIM >::set_thresh(), madness::set_thresh(), similar(), madness::smooth< T, NDIM >::smooth_density_from_orbitals(), madness::EigSolver< T, NDIM >::solve(), solve(), tbar_fit(), test(), test2(), test_adaptive_tree(), test_add(), test_add(), test_arithmetic(), test_asymmetric(), test_basic(), test_chin_chen(), test_combined_operators(), test_constructor(), test_converged_function(), test_convert(), test_convolution(), test_coulomb(), test_cross(), test_diff(), test_dnuclear(), test_dot(), madness::test_exchange(), test_exchange(), test_exchange(), test_fock(), test_general_transform(), madness::Diamagnetic_potential_factor::test_harmonic_potential(), test_hartree_product(), test_he(), test_he_potential(), test_hermiticity(), test_hf_be(), test_hf_h2(), test_hf_he(), test_hydro(), test_inner(), test_inner(), test_inner(), test_inner(), test_Kcommutator(), test_kinetic(), madness::Diamagnetic_potential_factor::test_lz_commutator(), test_math(), test_matrix_mul_sparse(), test_multi_to_multi_op(), test_multiply(), test_multiply(), test_multiply_with_f12(), test_nemo(), test_nuclear(), test_op(), test_partial_inner_3d(), test_per(), test_periodic(), test_periodic1(), test_periodic2(), test_periodic_bsh(), test_plot(), test_projector(), test_Q12_projector(), test_qm(), test_reconstruct(), test_reduce_rank(), test_rot(), test_slater_exchange(), test_stuff(), test_transform(), test_trotter(), madness::Znemo::test_U_potentials(), test_vector_composite(), madness::Diamagnetic_potential_factor::test_vector_potentials(), test_xc2(), test_XCOperator(), testgradG(), testPeriodicCoulomb3d(), madness::FunctionFactory< T, NDIM >::thresh(), madness::TwoElectronFactory< T, NDIM >::thresh(), madness::PNO::transform_pairs(), Spinor::truncate(), madness::X_space::truncate(), madness::FunctionImpl< T, NDIM >::truncate(), madness::PNO::truncate_pairs(), and madness::SVDTensor< T >::truncate_svd().

Z

double Z = -1

static

Referenced by FermiNucDistFunctor::FermiNucDistFunctor(), FiniteNucleusPotential::expnt(), guess1s(), guess2s(), logplot(), main(), Ansatz0::make_guess(), FiniteNucleusPotential::operator()(), madness::NuclearCorrelationFactor::U1_functor::operator()(), madness::NuclearCorrelationFactor::U1_atomic_functor::operator()(), madness::NuclearCorrelationFactor::RX_functor::operator()(), madness::NuclearCorrelationFactor::U1X_functor::operator()(), madness::NuclearCorrelationFactor::U2X_functor::operator()(), periodic_sum(), periodic_sum_partial(), rk_v(), madness::GaussSlater::S(), madness::GradientalGaussSlater::S(), madness::LinearSlater::S(), madness::Slater::S(), madness::poly4erfc::S(), madness::Polynomial< N >::S(), smoothing_parameter(), smoothing_parameter(), smoothing_parameter(), smoothing_parameter(), smoothing_parameter(), madness::smoothing_parameter(), madness::GaussSlater::Sp(), madness::GradientalGaussSlater::Sp(), madness::LinearSlater::Sp(), madness::Slater::Sp(), madness::Polynomial< N >::Sp(), madness::GaussSlater::Spp_div_S(), madness::GradientalGaussSlater::Spp_div_S(), madness::LinearSlater::Spp_div_S(), madness::Slater::Spp_div_S(), madness::poly4erfc::Spp_div_S(), madness::Polynomial< N >::Spp_div_S(), madness::PseudoNuclearCorrelationFactor::Spp_div_S(), madness::GaussSlater::Sr_div_S(), madness::GradientalGaussSlater::Sr_div_S(), madness::LinearSlater::Sr_div_S(), madness::Slater::Sr_div_S(), madness::poly4erfc::Sr_div_S(), madness::Polynomial< N >::Sr_div_S(), madness::GaussSlater::Srr_div_S(), madness::GradientalGaussSlater::Srr_div_S(), madness::LinearSlater::Srr_div_S(), madness::Slater::Srr_div_S(), madness::Polynomial< N >::Srr_div_S(), madness::GaussSlater::Srrr_div_S(), madness::GradientalGaussSlater::Srrr_div_S(), madness::LinearSlater::Srrr_div_S(), madness::Slater::Srrr_div_S(), madness::Polynomial< N >::Srrr_div_S(), madness::GaussSlater::U2X_spherical(), madness::GradientalGaussSlater::U2X_spherical(), madness::Slater::U2X_spherical(), madness::Polynomial< N >::U2X_spherical(), and madness::PseudoNuclearCorrelationFactor::U2X_spherical().