pele
Python energy landscape explorer
pele::LJFrozen Member List
This is the complete list of members for pele::LJFrozen, including all inherited members.
_underlying_potentialpele::FrozenPotentialWrapper< LJ > [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]
coords_converterpele::FrozenPotentialWrapper< LJ >
FrozenPotentialWrapper(std::shared_ptr< LJ > potential, Array< double > const &reference_coords, Array< size_t > const &frozen_dof)pele::FrozenPotentialWrapper< LJ > [inline, protected]
get_energy(Array< double > reduced_coords)pele::FrozenPotentialWrapper< LJ > [inline, virtual]
get_energy_gradient(Array< double > reduced_coords, Array< double > reduced_grad)pele::FrozenPotentialWrapper< LJ > [inline, virtual]
get_energy_gradient_hessian(Array< double > reduced_coords, Array< double > reduced_grad, Array< double > reduced_hess)pele::FrozenPotentialWrapper< LJ > [inline, virtual]
get_hessian(Array< double > x, Array< double > hess)pele::BasePotential [inline, virtual]
LJFrozen(double C6, double C12, Array< double > const &reference_coords, Array< size_t > const &frozen_dof)pele::LJFrozen [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]
~BasePotential()pele::BasePotential [inline, virtual]
~FrozenPotentialWrapper()pele::FrozenPotentialWrapper< LJ > [inline]
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