LCAO input documentation

Set stopping criteria for initial subspace optimization.

Used to initialize class qimpy.electrons.LCAO.

YAML template:

energy-threshold: 1e-06    # Energy convergence threshold in Hartrees.
gradient-threshold: 1e-08  # Subspace-gradient convergence threshold (dimensionless).

Parameters:

energy-threshold

Type: float, Default: 1e-06

Energy convergence threshold in Hartrees. Stop when energy difference between consecutive LCAO iterations falls below this threshold.

gradient-threshold

Type: float, Default: 1e-08

Subspace-gradient convergence threshold (dimensionless). Stop when gradient of energy with respect to subspace Hamiltonian falls below this threshold.