Function gosh_optim::optimize_geometry_iter

source · [−]
pub fn optimize_geometry_iter<'a, M, U: 'a>(
    mol: &'a mut Molecule, 
    model: &'a mut M
) -> Box<dyn Iterator<Item = OptimizedIter<U>> + 'a> where
    M: OptimizeMolecule<U>, 
Expand description

Optimize geometry of mol in potential provided by model (iterator version).

Parameters

  • mol: target molecule
  • model: chemical model for evaluation energy and forces of mol at new positions.

Return

Returns an iterator over optimization steps