MADNESS
0.10.1
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Public Member Functions | |
CoreFittingTarget (World &world, Calculation &calc, CorePotential &cp) | |
tensorT | gradient (const tensorT &x) |
Should return the derivative of the function. More... | |
bool | provides_gradient () const |
Override this to return true if the derivative is implemented. More... | |
double | value (const tensorT &x) |
Should return the value of the objective function. More... | |
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. More... | |
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. More... | |
Public Attributes | |
Calculation & | calc |
CorePotential & | cp |
tensorT | lastx |
double | r |
World & | world |
double | xsq |
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inline |
Should return the derivative of the function.
Reimplemented from madness::OptimizationTargetInterface.
References madness::CorePotential::alpha, Calculation::calc_deriv(), madness::WorldGopInterface::fence(), madness::g, madness::World::gop, madness::print(), and tensor2vec().
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inlinevirtual |
Override this to return true if the derivative is implemented.
Reimplemented from madness::OptimizationTargetInterface.
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inlinevirtual |
Should return the value of the objective function.
Implements madness::OptimizationTargetInterface.
References madness::CorePotential::alpha, Calculation::amo, Calculation::bmo, Calculation::calc_optimal_coeffs(), Calculation::compute_residuals(), madness::copy(), e(), madness::WorldGopInterface::fence(), madness::World::gop, Calculation::nbeta, madness::print(), Calculation::spin_restricted, madness::Tensor< T >::sumsq(), tensor2vec(), Calculation::vamo, and Calculation::vbmo.
Calculation& CoreFittingTarget::calc |
CorePotential& CoreFittingTarget::cp |
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mutable |
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mutable |
World& CoreFittingTarget::world |
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mutable |