MADNESS: madness::CorePotential Struct Reference

MADNESS 0.10.1

Represents a core potential. More...

#include <corepotential.h>

Public Member Functions
	CorePotential ()

	CorePotential (const std::vector< int > &l, const std::vector< int > &n, const std::vector< double > &A, const std::vector< double > &alpha)

double	eval (double r) const

double	eval_derivative (double xi, double r) const

template<typename Archive >
void	serialize (Archive &ar)

std::string	to_string () const

Public Attributes
std::vector< double >	A

std::vector< double >	alpha

double	eprec

std::vector< int >	l
	Angular momentum = 0, 1, 2, ... More...

std::vector< int >	n

double	rcut

double	rcut0

Detailed Description

Represents a core potential.

General Core Potential is able to write down as following form: $U(r) = \sum_k A_k r^(n_k-2) exp(-alpha_k r^2) \sum_m |Y_lm \rangle \langle Y_lm|$ CorePotential holds these parameters (l,n,A,alpha)

Note: CorePotential::eval() currently ignores ‘l’. (It means ‘ $\sum_m |Y_lm \rangle \langle Y_lm|$ ’ is always ‘1’.)

Constructor & Destructor Documentation

◆ CorePotential() [1/2]

madness::CorePotential::CorePotential ( )

inline

◆ CorePotential() [2/2]

madness::CorePotential::CorePotential	(	const std::vector< int > &	l,
		const std::vector< int > &	n,
		const std::vector< double > &	A,
		const std::vector< double > &	alpha
	)

inline

Member Function Documentation

◆ eval()

double madness::CorePotential::eval ( double r ) const

References alpha, n, pow(), rcut, rcut0, madness::smoothed_potential(), and u().

Referenced by CorePotentialFunctor::operator()(), and madness::CorePotentialManager::potential().

◆ eval_derivative()

double madness::CorePotential::eval_derivative	(	double	xi,
		double	r
	)		const

References alpha, madness::dsmoothed_potential(), n, pow(), rcut, rcut0, madness::smoothed_potential(), u(), and xi.

Referenced by madness::CorePotentialManager::potential_derivative().

◆ serialize()

template<typename Archive >

void madness::CorePotential::serialize ( Archive & ar )

inline

References alpha, eprec, l, n, rcut, and rcut0.

◆ to_string()

string madness::CorePotential::to_string ( ) const

References alpha, l, and n.

Member Data Documentation

◆ A

std::vector<double> madness::CorePotential::A

Referenced by Calculation::calc_optimal_coeffs(), and madness::read_potential().

◆ alpha

std::vector<double> madness::CorePotential::alpha

Referenced by Calculation::calc_deriv(), Calculation::calc_optimal_coeffs(), eval(), eval_derivative(), CoreFittingTarget::gradient(), main(), Calculation::project_potential_basis(), madness::read_potential(), serialize(), to_string(), Calculation::update(), and CoreFittingTarget::value().

◆ eprec

double madness::CorePotential::eprec

Referenced by madness::read_potential(), and serialize().

◆ l

std::vector<int> madness::CorePotential::l

Angular momentum = 0, 1, 2, ...

Referenced by Calculation::calc_optimal_coeffs(), madness::read_potential(), serialize(), and to_string().

◆ n

std::vector<int> madness::CorePotential::n

Referenced by Calculation::calc_optimal_coeffs(), eval(), eval_derivative(), Calculation::project_potential_basis(), madness::read_potential(), serialize(), and to_string().

◆ rcut

double madness::CorePotential::rcut

Referenced by eval(), eval_derivative(), Calculation::project_potential_basis(), madness::read_potential(), and serialize().

◆ rcut0

double madness::CorePotential::rcut0

Referenced by eval(), eval_derivative(), madness::read_potential(), and serialize().

The documentation for this struct was generated from the following files: