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GradOutput

geometric_pyo3::interface

Struct GradOutput 

Source 
pub struct GradOutput {
    pub energy: f64,
    pub gradient: Vec<f64>,
}
Expand description

Gradient output from the electronic structure code.

  • energy: The energy of the system, scalar.
  • gradient: The gradient of the system, flattened (natom * 3), with dimension of coordinate (3) to be contiguous.

Fields§

§energy: f64§gradient: Vec<f64>

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