diff --git a/src/utils_complex/MolPyscfToQPkpts.py b/src/utils_complex/MolPyscfToQPkpts.py index 46419ca2..33b55252 100644 --- a/src/utils_complex/MolPyscfToQPkpts.py +++ b/src/utils_complex/MolPyscfToQPkpts.py @@ -893,6 +893,7 @@ 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.create_dataset('qmcpack/Super_Twist',(1,3),dtype="f8",data=sp_twist) qph5.create_dataset('qmcpack/LatticeVectors',(3,3),dtype="f8",data=cell.lattice_vectors().T) qph5.create_dataset('qmcpack/eigenval',(1,Nk*nmo),dtype="f8",data=mf.mo_energy)