gfit.cc File Reference

#include <madness/tensor/tensor_lapack.h>
#include <madness/tensor/solvers.h>
#include <madness/world/print.h>
#include <cmath>
#include <iostream>
#include <algorithm>

Include dependency graph for gfit.cc:

Functions
double	myexp (double x)
Tensor< double >	optimize_coeffs (const Tensor< double > &f, const Tensor< double > &x, const Tensor< double > &w, const Tensor< double > &expnt, const double mu, const double p, const bool prnt=0)
double	reciprocal (double x)
double	square (double x)
Tensor< double >	geometric_series (long n, double a, double r)
Tensor< double >	arithmetic_series (long n, double a, double h)
Tensor< double >	map_tensor (double(*f)(double), const Tensor< double > &x)
double	fit (double x, const Tensor< double > &c, const Tensor< double > &expnt)
double	errsq (const Tensor< double > f, const Tensor< double > x, const Tensor< double > w, const Tensor< double > c, const Tensor< double > expnt, const double mu, const double p)
double	E0 (double p)
double	Akernel (double p)
int	main ()

Variables
const double	m = 1
const double	c = 137.0359895
const double	mc2 = m*c*c

Function Documentation

double Akernel

(

double

p

)

References E0(), and sqrt().

Referenced by main().

Tensor<double> arithmetic_series	(	long	n,
		double	a,
		double	h
	)

double E0

(

double

p

)

References sqrt().

Referenced by Akernel().

double errsq	(	const Tensor< double >	f,
		const Tensor< double >	x,
		const Tensor< double >	w,
		const Tensor< double >	c,
		const Tensor< double >	expnt,
		const double	mu,
		const double	p
	)

References fit(), and mpfr::sum().

Referenced by main().

double fit	(	double	x,
		const Tensor< double > &	c,
		const Tensor< double > &	expnt
	)

References myexp(), and mpfr::sum().

Referenced by errsq(), and main().

Tensor<double> geometric_series	(	long	n,
		double	a,
		double	r
	)

Referenced by main().

int main

(

)

References madness::abs(), Akernel(), c, errsq(), fit(), geometric_series(), mpfr::log(), map_tensor(), max, opt(), madness::QuasiNewton::optimize(), optimize_coeffs(), madness::print(), reciprocal(), madness::QuasiNewton::reset_hessian(), madness::QuasiNewton::set_update(), and sqrt().

Tensor<double> map_tensor	(	double(*)(double)	f,
		const Tensor< double > &	x
	)

References madness::copy(), and madness::f.

Referenced by main().

double myexp

(

double

x

)

References mpfr::exp().

Referenced by fit(), and optimize_coeffs().

Tensor<double> optimize_coeffs	(	const Tensor< double > &	f,
		const Tensor< double > &	x,
		const Tensor< double > &	w,
		const Tensor< double > &	expnt,
		const double	mu,
		const double	p,
		const bool	prnt = 0
	)

References b(), c, madness::gelss(), myexp(), and sqrt().

Referenced by main().

double reciprocal

(

double

x

)

Referenced by main().

double square

(

double

x

)

Variable Documentation

const double c = 137.0359895

Referenced by madness::FunctionNode< T, NDIM >::accumulate(), madness::FunctionNode< T, NDIM >::accumulate2(), Molecule::add_atom(), madness::Molecule::add_atom(), madness::detail::RemoteCounterBase::add_ref(), madness::FunctionImpl< Q, NDIM >::apply_1d_realspace_push(), madness::tr1::array::array< T, 0 >::begin(), madness::bgq_mtxmq_padded(), madness::archive::bufar_size(), Molecule::charge_center(), madness::checksum_file(), madness::TwoElectronInterface< double, 6 >::coeff(), madness::SlaterF12Interface::coeff(), colloid_coords(), colloid_radii(), madness::FunctionImpl< T, NDIM >::compress_op(), madness::concatenate_columns(), madness::concatenate_rows(), convert(), convert< double >(), convert< float >(), madness::PotentialManager::core_projection(), madness::SCF::core_projection(), madness::PotentialManager::core_projector_derivative(), madness::SCF::core_projector_derivative(), madness::Solver< T, NDIM >::csqrt(), madness::TensorTrain< T >::decompose(), madness::FunctionImpl< T, NDIM >::do_print_grid(), madness::Solver< T, NDIM >::do_rhs(), doit(), TiXmlBase::EncodeString(), madness::tr1::array::array< T, 0 >::end(), madness::FunctionImpl< T, NDIM >::eval_cube(), madness::fcube(), Molecule::get_all_coords(), madness::Molecule::get_all_coords(), Molecule::get_all_coords_vec(), madness::Molecule::get_all_coords_vec(), hashbig(), hashlittle(), hashlittle2(), hashword(), madness::SCF::initial_guess(), madness::Solver< T, NDIM >::initial_guess(), madness::TwoElectronInterface< double, 6 >::initialize(), madness::interleave_rows(), jacobi(), KAIN(), madness::KAIN(), madness::LocalizeBoys< T >::kernel(), kinetic_energy_matrix(), kinetic_energy_matrix2(), kinetic_energy_matrix_slow(), SCF::localize_boys(), SCF::localize_PM_task_kernel(), main(), madness::TwoElectronInterface< double, 6 >::make_coeff(), mtxmq(), madness::mTxmq_padding(), madness::FunctionImpl< Q, NDIM >::multiop_values_doit(), madness::new_am_arg(), MolecularVolumeExponentialSwitch::operator()(), madness::FunctionImpl< T, NDIM >::do_mapdim::operator()(), madness::FunctionImpl< T, NDIM >::multiply_op< LDIM >::operator()(), operator<<(), madness::operator<<(), mpfr::operator>>(), optimize_coeffs(), madness::PeriodicBSHOp(), madness::PeriodicBSHOpPtr(), madness::PeriodicCoulombOp(), madness::PeriodicCoulombOpPtr(), madness::plotdx(), madness::XCfunctional::polyn(), XCfunctional::polyn(), madness::Solver< T, NDIM >::print_fock_matrix_eigs(), madness::print_seq(), testing::internal::PrintCharAndCodeTo(), testing::internal::PrintTo(), madness::FunctionImpl< T, NDIM >::project(), propagate(), madness::SCF::propagate(), madness::FunctionImpl< Q, NDIM >::read_grid(), madness::FunctionImpl< Q, NDIM >::read_grid2(), madness::Function< double, 6 >::refine_to_common_level(), madness::detail::RemoteCounterBase::release(), madness::VectorSpace< T, NDIM >::scale(), madness::FunctionImpl< T, NDIM >::multiply_op< LDIM >::screen(), madness::SeparatedConvolution< T, NDIM >::SeparatedConvolution(), Molecule::set_all_coords(), madness::Molecule::set_all_coords(), madness::FunctionNode< T, NDIM >::set_has_children_recursive(), smoothing_parameter(), sqrt(), madness::archive::TextFstreamOutputArchive::store(), TiXmlElement::StreamIn(), TiXmlComment::StreamIn(), TiXmlText::StreamIn(), TiXmlDeclaration::StreamIn(), TiXmlUnknown::StreamIn(), TiXmlDocument::StreamIn(), TiXmlBase::StreamTo(), TiXmlBase::StreamWhiteSpace(), madness::FunctionImpl< T, NDIM >::sum_down_spawn(), madness::tensor_abs(), madness::tensor_real2complex(), madness::tensor_ximag(), madness::tensor_xreal(), Test5(), Test7(), test_gence(), test_gence2(), test_nuclear_potential2(), testNavierStokes(), madness::transform(), transform3d(), madness::GFit< T, NDIM >::truncate_periodic_expansion(), madness::NonlinearSolverND< NDIM >::update(), madness::XNonlinearSolver< T, C, Alloc >::update(), madness::SubspaceK< T, NDIM >::update_subspace(), madness::Subspace< T, NDIM >::update_subspace(), madness::SCF::update_subspace(), madness::FunctionImpl< Q, NDIM >::vtransform(), and madness::FunctionImpl< Q, NDIM >::vtransform_doit().

const double m = 1

Referenced by madness::GTHPseudopotential< double >::apply_potential(), madness::GTHPseudopotential< double >::apply_potential_simple(), madness::check_linear_dependence(), madness::column_distributed_matrix(), madness::PotentialManager::core_projection(), madness::SCF::core_projection(), madness::PotentialManager::core_projector_derivative(), madness::SCF::core_projector_derivative(), madness::Solver< T, NDIM >::csqrt(), madness::fast_transpose(), madness::fcube(), madness::gelss(), madness::geqp3(), madness::geqp3_result(), madness::gesv(), MolecularMaskBase::gradient(), madness::idMatrix(), madness::inner(), KAIN(), madness::KAIN(), madness::archive::VectorInputArchive::load(), madness::archive::MPIInputArchive::load(), madness::archive::BufferInputArchive::load(), loadList(), madness::lq(), madness::lq_result(), main(), make_nuclear_charge_density_individual(), madness::matrix_inner(), matrix_inner(), operator<<(), madness::orgqr(), madness::FunctionImpl< T, NDIM >::print_stats(), madness::qr(), madness::row_distributed_matrix(), madness::shrink(), madness::archive::BufferOutputArchive::store(), madness::svd(), madness::svd_result(), madness::test_qr(), madness::test_svd(), madness::transform(), madness::SubspaceK< T, NDIM >::update_subspace(), madness::Subspace< T, NDIM >::update_subspace(), and madness::SCF::update_subspace().

const double mc2 = m*c*c