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ElectronDensity

qualia_core_db::quantum_dft

Struct ElectronDensity 

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pub struct ElectronDensity {
    pub grid_resolution: usize,
    pub density_matrix: Vec<f64>,
}
Expand description

Represents a bounded electron density approximation matrix.

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§grid_resolution: usize§density_matrix: Vec<f64>

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impl ElectronDensity

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pub fn new(resolution: usize) -> Self

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pub fn calculate_ground_state_energy(&mut self, quins: &[NQuin]) -> f64

Thomas-Fermi orbital-free DFT with LDA exchange on a 3D cubic grid. Runs a self-consistent field (SCF) loop until the total energy converges.

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