pub struct DimerOutput {
pub total_energy: f64,
pub effective_force: Vec<f64>,
pub curvature: f64,
}Expand description
Optimized results in DIMER algorithm
Fields§
§total_energy: f64DIMER energy, which is equal to potential energy when at dimer center.
effective_force: Vec<f64>The effective force felt at dimer center (modified force for DIMER translation)
curvature: f64The optimized lowest curvature
Auto Trait Implementations§
impl Freeze for DimerOutput
impl RefUnwindSafe for DimerOutput
impl Send for DimerOutput
impl Sync for DimerOutput
impl Unpin for DimerOutput
impl UnwindSafe for DimerOutput
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