diff --git a/src/utils_complex/MolPyscfToQPkpts.py b/src/utils_complex/MolPyscfToQPkpts.py index 17f413e8..6a3673b2 100644 --- a/src/utils_complex/MolPyscfToQPkpts.py +++ b/src/utils_complex/MolPyscfToQPkpts.py @@ -997,7 +997,7 @@ def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8, with h5py.File(qph5path,'a') as qph5: qph5['qmcpack'].attrs['PBC']=True qph5['qmcpack'].attrs['cart']=cell.cart - qph5['qmcpack'].attrs['Pseudo']=cell.has_ecp() + qph5['qmcpack'].attrs['Pseudo']=bool(cell.has_ecp()) qph5.create_dataset('qmcpack/Super_Twist',(1,3),dtype="f8",data=sp_twist) if len(kpts)!= 0: qph5.create_dataset('qmcpack/LatticeVectors',(3,3),dtype="f8",data=loc_cell.lattice_vectors())