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pele
Python energy landscape explorer
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| _bdim | pele::LowestEigPotential | [protected] |
| _coords | pele::LowestEigPotential | [protected] |
| _coordsd | pele::LowestEigPotential | [protected] |
| _d | pele::LowestEigPotential | [protected] |
| _g | pele::LowestEigPotential | [protected] |
| _gd | pele::LowestEigPotential | [protected] |
| _natoms | pele::LowestEigPotential | [protected] |
| _orthog | pele::LowestEigPotential | [protected] |
| _potential | pele::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] |
1.7.6.1