pele::LowestEigPotential Class Reference

#include <lowest_eig_potential.h>

Inheritance diagram for pele::LowestEigPotential:

List of all members.

Public Member Functions
	LowestEigPotential (std::shared_ptr< pele::BasePotential > potential, pele::Array< double >coords, size_t bdim, double d=1e-6)
virtual	~LowestEigPotential ()
virtual double	get_energy (pele::Array< double > x)
virtual double	get_energy_gradient (pele::Array< double > x, pele::Array< double > grad)
void	reset_coords (pele::Array< double > new_coords)
Protected Attributes
std::shared_ptr < pele::BasePotential >	_potential
pele::Array< double >	_coords
pele::Array< double >	_coordsd
pele::Array< double >	_g
pele::Array< double >	_gd
size_t	_bdim
size_t	_natoms
double	_d
OrthogonalizeTranslational	_orthog

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Detailed Description

Definition at line 88 of file lowest_eig_potential.h.

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Constructor & Destructor Documentation

pele::LowestEigPotential::LowestEigPotential	(	std::shared_ptr< pele::BasePotential >	potential,
		pele::Array< double >	coords,
		size_t	bdim,
		double	d = 1e-6
	)		[inline]

Definition at line 100 of file lowest_eig_potential.h.

virtual pele::LowestEigPotential::~LowestEigPotential

(

)

[inline, virtual]

Definition at line 110 of file lowest_eig_potential.h.

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Member Function Documentation

virtual double pele::LowestEigPotential::get_energy

(

pele::Array< double >

x

)

[inline, virtual]

Return the energy of configuration x. This is the only function which must be overloaded

Reimplemented from pele::BasePotential.

Definition at line 115 of file lowest_eig_potential.h.

virtual double pele::LowestEigPotential::get_energy_gradient	(	pele::Array< double >	x,
		pele::Array< double >	grad
	)		[inline, virtual]

compute the energy and gradient.

If not overloaded it will compute the numerical gradient

Reimplemented from pele::BasePotential.

Definition at line 133 of file lowest_eig_potential.h.

void pele::LowestEigPotential::reset_coords

(

pele::Array< double >

new_coords

)

[inline]

Definition at line 152 of file lowest_eig_potential.h.

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Member Data Documentation

size_t pele::LowestEigPotential::_bdim [protected]

Definition at line 92 of file lowest_eig_potential.h.

pele::Array<double> pele::LowestEigPotential::_coords [protected]

Definition at line 91 of file lowest_eig_potential.h.

pele::Array<double> pele::LowestEigPotential::_coordsd [protected]

Definition at line 91 of file lowest_eig_potential.h.

double pele::LowestEigPotential::_d [protected]

Definition at line 93 of file lowest_eig_potential.h.

pele::Array<double> pele::LowestEigPotential::_g [protected]

Definition at line 91 of file lowest_eig_potential.h.

pele::Array<double> pele::LowestEigPotential::_gd [protected]

Definition at line 91 of file lowest_eig_potential.h.

size_t pele::LowestEigPotential::_natoms [protected]

Definition at line 92 of file lowest_eig_potential.h.

OrthogonalizeTranslational pele::LowestEigPotential::_orthog [protected]

Definition at line 94 of file lowest_eig_potential.h.

std::shared_ptr<pele::BasePotential> pele::LowestEigPotential::_potential [protected]

Definition at line 90 of file lowest_eig_potential.h.

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The documentation for this class was generated from the following file:

• /home/sm958/Work/pele/source/pele/lowest_eig_potential.h