diff --git a/codes/hf.py b/codes/hf.py index 008fcd4a4ae4af3fbbe102f445d04d5aed51a5ef..254f1fbea63ff95ee3cc5e73d564d5fceb8d41fb 100644 --- a/codes/hf.py +++ b/codes/hf.py @@ -232,9 +232,9 @@ def kspace_solver(model, nk, optimizer, optimizer_kwargs): **optimizer_kwargs ) mf = utils.flat_to_matrix(utils.real_to_complex(mf), model.mf_k.shape) - h = model.hamiltonians_0 + mf + h = model.hamiltonians_0 + model.mf_k commutator = (h@model.rho - model.rho@h) - while np.invert(np.isclose(commutator, 0, atol=1e-12)).all(): + while np.invert(np.isclose(commutator, 0, atol=1e-15)).all(): model.random_guess(model.vectors) model.kgrid_evaluation(nk=nk) mf = optimizer( @@ -254,7 +254,7 @@ def find_groundstate_ham( nk=10, solver=kspace_solver, optimizer=anderson, - optimizer_kwargs={'f_tol' : 1e-6}, + optimizer_kwargs={'M':0}, ): """ Self-consistent loop to find groundstate Hamiltonian.