diff --git a/src/utils_complex/MolPyscfToQPkpts.py b/src/utils_complex/MolPyscfToQPkpts.py index 8637651a..45e9644a 100644 --- a/src/utils_complex/MolPyscfToQPkpts.py +++ b/src/utils_complex/MolPyscfToQPkpts.py @@ -133,7 +133,7 @@ def get_supcellPhase(cell, kpts=[], kmesh=[]): from pyscf import lib latt_vec = cell.lattice_vectors() - if len(kmesh)== 0: + if not bool(kmesh): # Guess kmesh scaled_k = cell.get_scaled_kpts(kpts).round(8) kmesh = (len(np.unique(scaled_k[:,0])),