CoreFittingTarget Struct Reference

Inheritance diagram for CoreFittingTarget:

Collaboration diagram for CoreFittingTarget:

Public Member Functions
	CoreFittingTarget (World &world, Calculation &calc, CorePotential &cp)
tensorT	gradient (const tensorT &x)
	Should return the derivative of the function.
bool	provides_gradient () const
	Override this to return true if the derivative is implemented.
double	value (const tensorT &x)
	Should return the value of the objective function.
Public Member Functions inherited from madness::OptimizationTargetInterface
virtual	~OptimizationTargetInterface ()
double	test_gradient (Tensor< double > &x, double value_precision, bool doprint=true)
	Numerical test of the derivative ... optionally prints to stdout, returns max abs error.
virtual void	value_and_gradient (const Tensor< double > &x, double &value, Tensor< double > &gradient)
	Reimplement if more efficient to evaluate both value and gradient in one call.

Public Attributes
Calculation &	calc
CorePotential &	cp
tensorT	lastx
double	r
World &	world
double	xsq

Constructor & Destructor Documentation

CoreFittingTarget()

CoreFittingTarget::CoreFittingTarget ( World &  world, Calculation &  calc, CorePotential &  cp  )

inline

Member Function Documentation

gradient()

tensorT CoreFittingTarget::gradient ( const tensorT &  x )

inlinevirtual

Should return the derivative of the function.

Reimplemented from madness::OptimizationTargetInterface.

References madness::CorePotential::alpha, calc, Calculation::calc_deriv(), cp, madness::WorldGopInterface::fence(), madness::g, madness::World::gop, print(), r, tensor2vec(), value(), and world.

provides_gradient()

bool CoreFittingTarget::provides_gradient ( ) const

inlinevirtual

Override this to return true if the derivative is implemented.

Reimplemented from madness::OptimizationTargetInterface.

value()

double CoreFittingTarget::value ( const tensorT &  x )

inlinevirtual

Should return the value of the objective function.

Implements madness::OptimizationTargetInterface.

References madness::CorePotential::alpha, Calculation::amo, Calculation::bmo, calc, Calculation::calc_optimal_coeffs(), Calculation::compute_residuals(), madness::copy(), cp, e(), madness::WorldGopInterface::fence(), madness::World::gop, lastx, Calculation::nbeta, print(), r, Calculation::spin_restricted, madness::Tensor< T >::sumsq(), tensor2vec(), Calculation::vamo, Calculation::vbmo, world, and xsq.

Referenced by gradient().

Member Data Documentation

calc

Calculation& CoreFittingTarget::calc

Referenced by gradient(), and value().

cp

CorePotential& CoreFittingTarget::cp

Referenced by gradient(), and value().

lastx

tensorT CoreFittingTarget::lastx

mutable

Referenced by value().

r

double CoreFittingTarget::r

mutable

Referenced by gradient(), and value().

world

World& CoreFittingTarget::world

Referenced by gradient(), and value().

xsq

double CoreFittingTarget::xsq

mutable

Referenced by value().

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

• mcpfit.cc