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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] |
1.7.6.1