Module density_matrix 

Density matrix construction from MO coefficients.

P_μν = 2 Σ_{k ∈ occ} C_μk C_νk

The factor of 2 accounts for double occupancy in RHF (closed-shell).

Functions

build_density_matrix

Build the density matrix from MO coefficients.

build_density_matrix_fon

Build the density matrix with fractional occupation numbers (FON).

density_rms_change

Compute the density matrix change (RMS difference).

electron_count

Compute the number of electrons from the density matrix.