|
mcpele
1.0.0
The Monte Carlo Python Energy Landscape Explorer
|
| _underlying_potential | pele::FrozenPotentialWrapper< HS_WCAPeriodic< ndim > > | [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_converter | pele::FrozenPotentialWrapper< HS_WCAPeriodic< ndim > > | |
| FrozenPotentialWrapper(std::shared_ptr< HS_WCAPeriodic< ndim > > potential, Array< double > const &reference_coords, Array< size_t > const &frozen_dof) | pele::FrozenPotentialWrapper< HS_WCAPeriodic< ndim > > | [inline, protected] |
| get_energy(Array< double > reduced_coords) | pele::FrozenPotentialWrapper< HS_WCAPeriodic< ndim > > | [inline, virtual] |
| get_energy_gradient(Array< double > reduced_coords, Array< double > reduced_grad) | pele::FrozenPotentialWrapper< HS_WCAPeriodic< ndim > > | [inline, virtual] |
| get_energy_gradient_hessian(Array< double > reduced_coords, Array< double > reduced_grad, Array< double > reduced_hess) | pele::FrozenPotentialWrapper< HS_WCAPeriodic< ndim > > | [inline, virtual] |
| get_hessian(Array< double > x, Array< double > hess) | pele::BasePotential | [inline, virtual] |
| HS_WCAPeriodicFrozen(double eps, double sca, Array< double > radii, Array< double > const boxvec, Array< double > &reference_coords, Array< size_t > &frozen_dof) | pele::HS_WCAPeriodicFrozen< ndim > | [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< HS_WCAPeriodic< ndim > > | [inline] |
1.7.6.1