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account for kmesh==None or [] in pyscf pbc converter

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Kevin Gasperich 2021-06-01 11:35:49 -05:00 committed by Kevin Gasperich
parent d98bda5b11
commit db366cc4ed
1 changed files with 1 additions and 1 deletions
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src/utils_complex/MolPyscfToQPkpts.py
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@ -133,7 +133,7 @@ def get_supcellPhase(cell, kpts=[], kmesh=[]):
from pyscf import lib from pyscf import lib
latt_vec = cell.lattice_vectors() latt_vec = cell.lattice_vectors()
if len(kmesh)== 0: if not bool(kmesh):
# Guess kmesh # Guess kmesh
scaled_k = cell.get_scaled_kpts(kpts).round(8) scaled_k = cell.get_scaled_kpts(kpts).round(8)
kmesh = (len(np.unique(scaled_k[:,0])), kmesh = (len(np.unique(scaled_k[:,0])),