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optimize_framework

sci_form::materials::geometry_opt

Function optimize_framework 

Source 
pub fn optimize_framework(
    elements: &[u8],
    initial_positions: &[[f64; 3]],
    energy_force_fn: &EnergyForceFn,
    config: &FrameworkOptConfig,
) -> Result<FrameworkOptResult, String>
Expand description

Optimize framework geometry using the specified method.

§Arguments

  • elements - Atomic numbers
  • initial_positions - Starting coordinates (Å)
  • energy_force_fn - Function computing energy and forces
  • config - Optimization configuration