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:

Classes
class	Fred
	Wrapper around vector demonstrating interface necessary. More...

Functions
double	Akernel (double p)
Tensor< double >	arithmetic_series (long n, double a, double h)
double	E0 (double p)
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	fit (double x, const Tensor< double > &c, const Tensor< double > &expnt)
Tensor< double >	geometric_series (long n, double a, double r)
int	main ()
Tensor< double >	map_tensor (double(*f)(double), const Tensor< double > &x)
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)

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

Function Documentation

Akernel()

double Akernel

(

double

p

)

References E0(), mc2, and p().

Referenced by main().

arithmetic_series()

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

References a, h(), and q().

E0()

double E0

(

double

p

)

References c, mc2, and p().

Referenced by Akernel().

errsq()

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 c, madness::f, fit(), mu, p(), pow(), madness::BaseTensor::size(), madness::sum(), and w().

Referenced by Fred::gradient(), main(), test_math(), Fred::value(), and Fred::value_and_gradient().

fit()

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

References c, myexp(), madness::BaseTensor::size(), and madness::sum().

Referenced by errsq(), and main().

geometric_series()

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

References a, and q().

Referenced by main().

main()

int main

(

void

)

References madness::abs(), Akernel(), c, e(), errsq(), madness::f, fit(), geometric_series(), h(), map_tensor(), max, mu, opt(), optimize_coeffs(), p(), pow(), madness::print(), madness::Tensor< T >::ptr(), reciprocal(), madness::BaseTensor::size(), and w().

map_tensor()

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

References madness::copy(), madness::f, and madness::Tensor< T >::unaryop().

Referenced by main().

myexp()

double myexp

(

double

x

)

Referenced by fit(), Fred::make_g(), and optimize_coeffs().

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 A(), b, c, e(), madness::f, madness::gelss(), mu, myexp(), p(), pow(), madness::BaseTensor::size(), and w().

Referenced by main(), and Fred::value_and_gradient().

reciprocal()

double reciprocal

(

double

x

)

Referenced by main().

square()

double square

(

double

x

)

Variable Documentation

c

const double c = 137.0359895

Referenced by E0(), errsq(), fit(), main(), optimize_coeffs(), and Fred::value_and_gradient().

m

const double m = 1

Referenced by ExactSpinor::ExactSpinor(), LProjector::LProjector(), matrix< FLOAT >::matrix(), OpFExact::OpFExact(), spherical_harmonic::spherical_harmonic(), ExactSpinor::angular(), madness::GTHPseudopotential< Q >::apply_potential(), madness::GTHPseudopotential< Q >::apply_potential_simple(), check(), madness::check_linear_dependence(), madness::column_distributed_matrix(), madness::guessfactory::compute_centroid(), madness::guessfactory::compute_centroids(), madness::GenTensor< T >::convert_inplace(), madness::copy_2d_patch(), madness::Molecule::core_derivative(), madness::CorePotentialManager::core_derivative(), madness::Molecule::core_eval(), madness::CorePotentialManager::core_eval(), madness::PotentialManager::core_projection(), madness::PotentialManager::core_projector_derivative(), madness::Solver< T, NDIM >::csqrt(), DF::diagonalize(), madness::CoreOrbital::eval(), madness::CoreOrbital::eval_derivative(), madness::CoreOrbital::eval_spherical_harmonics(), madness::fast_transpose(), madness::fcube(), ExactSpinor::filename(), fit(), ExactSpinor::Fvalue(), madness::gelss(), gelss_(), madness::cblas::gemm(), madness::cblas::gemv(), madness::geqp3(), geqp3_(), madness::geqp3_result(), geqrf_(), madness::cblas::ger(), madness::gesv(), gesvd_(), madness::GaussianConvolution1DCache< Q >::get(), madness::projector_irrep::get_canonical_to_irrep_map(), matrix< FLOAT >::get_m(), getrf_(), MolecularMaskBase::gradient(), madness::BasisFunctions::guess_virtual_gaussian_shell(), madness::inner(), KAIN(), madness::KAIN(), madness::SystolicFixOrbitalOrders::kernel(), madness::Kinetic< T, NDIM >::kinetic_energy_matrix(), madness::archive::BufferInputArchive::load(), madness::archive::MPIInputArchive::load(), madness::archive::VectorInputArchive::load(), AtomicBasisSet::load_tixml_matrix(), madness::AtomicBasisSet::load_tixml_matrix(), madness::lq(), madness::lq_result(), main(), DF::make_fermi_potential(), DF::make_gaussian_potential(), make_nuclear_charge_density_individual(), Calculation::make_reference(), madness::BasisFunctions::make_solidharmonic_guess(), madness::matrix_inner(), matrix_inner(), madness::matrix_inner_old(), moments(), madness::ProjRLMStore::nlmproj(), madness::ProjRLMStore::nlmproj_functor(), AnsatzBase::normalize(), LProjector::operator()(), sgl_guess::operator()(), OpFExact::operator()(), SphericalHarmonics::operator()(), Xi::operator()(), Omega::operator()(), matrix< FLOAT >::operator()(), madness::Tensor< T >::operator()(), operator<<(), madness::orgqr(), orgqr_(), pounder(), ExactSpinor::print(), print(), madness::RMI::RmiTask::process_some(), ExactSpinor::psivalue(), madness::qr(), madness::rank_revealing_decompose(), madness::Derivative< T, NDIM >::read_from_file(), madness::row_distributed_matrix(), madness::MolecularOrbitals< T, NDIM >::serialize(), show_norms(), solve(), madness::archive::BufferOutputArchive::store(), madness::svd(), madness::svd_result(), test10(), test6(), TEST_CASE(), test_consolidate(), test_converged_function(), test_convergence(), test_in(), test_integration(), madness::Znemo::test_landau_wave_function(), test_opdir(), test_out(), madness::test_qr(), madness::test_svd(), madness::transform(), madness::Zcis::transform(), transform(), madness::transform_reconstructed(), madness::transpose(), madness::TensorTrain< T >::truncate(), madness::SubspaceK< T, NDIM >::update_subspace(), madness::Subspace< T, NDIM >::update_subspace(), madness::SCF::update_subspace(), Subspace::update_subspace(), and V().

mc2

const double mc2 = m*c*c

Referenced by Akernel(), and E0().