pele
Python energy landscape explorer
pele::LowestEigPotential Member List
This is the complete list of members for pele::LowestEigPotential, including all inherited members.
_bdimpele::LowestEigPotential [protected]
_coordspele::LowestEigPotential [protected]
_coordsdpele::LowestEigPotential [protected]
_dpele::LowestEigPotential [protected]
_gpele::LowestEigPotential [protected]
_gdpele::LowestEigPotential [protected]
_natomspele::LowestEigPotential [protected]
_orthogpele::LowestEigPotential [protected]
_potentialpele::LowestEigPotential [protected]
add_energy_gradient(Array< double > x, Array< double > grad)pele::BasePotential [inline, virtual]
add_energy_gradient_hessian(Array< double > x, Array< double > grad, Array< double > hess)pele::BasePotential [inline, virtual]
get_energy(pele::Array< double > x)pele::LowestEigPotential [inline, virtual]
get_energy_gradient(pele::Array< double > x, pele::Array< double > grad)pele::LowestEigPotential [inline, virtual]
get_energy_gradient_hessian(Array< double > x, Array< double > grad, Array< double > hess)pele::BasePotential [inline, virtual]
get_hessian(Array< double > x, Array< double > hess)pele::BasePotential [inline, virtual]
LowestEigPotential(std::shared_ptr< pele::BasePotential > potential, pele::Array< double >coords, size_t bdim, double d=1e-6)pele::LowestEigPotential [inline]
numerical_gradient(Array< double > x, Array< double > grad, double eps=1e-6)pele::BasePotential [inline, virtual]
numerical_hessian(Array< double > x, Array< double > hess, double eps=1e-6)pele::BasePotential [inline, virtual]
reset_coords(pele::Array< double > new_coords)pele::LowestEigPotential [inline]
~BasePotential()pele::BasePotential [inline, virtual]
~LowestEigPotential()pele::LowestEigPotential [inline, virtual]
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