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build_fock_gpu

sci_form::gpu::fock_build_gpu

Function build_fock_gpu 

Source 
pub fn build_fock_gpu(
    ctx: &GpuContext,
    h_core: &[f64],
    density: &[f64],
    eris: &[f64],
    n_basis: usize,
) -> Result<Vec<f64>, String>
Expand description

Build the Fock matrix on the GPU.

Inputs:

  • h_core: Core Hamiltonian (N×N), row-major flattened f64
  • density: Density matrix P (N×N), row-major flattened f64
  • eris: Two-electron integrals (N⁴), flattened f64
  • n_basis: Number of basis functions

Returns the Fock matrix F = H + G(P) as flattened f64 (N×N).