pele
Python energy landscape explorer
|
_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] |