mcpele
1.0.0
The Monte Carlo Python Energy Landscape Explorer
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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 > rbcoords) | pele::RBPotentialWrapper | [inline, virtual] |
get_energy_gradient(pele::Array< double > rbcoords, pele::Array< double > rbgrad) | pele::RBPotentialWrapper | [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] |
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] |
RBPotentialWrapper(std::shared_ptr< BasePotential > potential, std::shared_ptr< RBTopology > top) | pele::RBPotentialWrapper | [inline] |
~BasePotential() | pele::BasePotential | [inline, virtual] |