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fixed bug in pbc pyscf converter for all-electron calculations

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This commit is contained in:
Kevin Gasperich 2024-07-18 17:06:35 -05:00
parent a707cfec27
commit 550c58e909
1 changed files with 1 additions and 1 deletions
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src/utils_complex/MolPyscfToQPkpts.py
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@ -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: with h5py.File(qph5path,'a') as qph5:
qph5['qmcpack'].attrs['PBC']=True qph5['qmcpack'].attrs['PBC']=True
qph5['qmcpack'].attrs['cart']=cell.cart 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) qph5.create_dataset('qmcpack/Super_Twist',(1,3),dtype="f8",data=sp_twist)
if len(kpts)!= 0: if len(kpts)!= 0:
qph5.create_dataset('qmcpack/LatticeVectors',(3,3),dtype="f8",data=loc_cell.lattice_vectors()) qph5.create_dataset('qmcpack/LatticeVectors',(3,3),dtype="f8",data=loc_cell.lattice_vectors())