Davidson input documentation

Initialize diagonalizer with stopping criteria.

Used to initialize class qimpy.electrons.Davidson.

YAML template:

n-iterations: 100     # Number of diagonalization iterations.
eig-threshold: 1e-08  # Convergence threshold on eigenvalues in Hartrees.

Parameters:

n-iterations

Type: int, Default: 100

Number of diagonalization iterations. This only affects fixed-Hamiltonian calculations because the self-consistent field method overrides this when diagonalizing in an inner loop.

eig-threshold

Type: float, Default: 1e-08

Convergence threshold on eigenvalues in Hartrees. Stop when the maximum change in any eigenvalue between iterations falls below this threshold. This only affects fixed-Hamiltonian calculations because the self-consistent field method overrides this when diagonalizing in an inner loop.