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Update MolPyscfToQPkpts.py
add qmc_cart to pyscf converter for kpts
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@ -893,6 +893,7 @@ def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8,
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with h5py.File(qph5path,'a') as qph5:
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with h5py.File(qph5path,'a') as qph5:
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qph5['qmcpack'].attrs['PBC']=True
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qph5['qmcpack'].attrs['PBC']=True
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qph5['qmcpack'].attrs['cart']=cell.cart
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qph5.create_dataset('qmcpack/Super_Twist',(1,3),dtype="f8",data=sp_twist)
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qph5.create_dataset('qmcpack/Super_Twist',(1,3),dtype="f8",data=sp_twist)
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qph5.create_dataset('qmcpack/LatticeVectors',(3,3),dtype="f8",data=cell.lattice_vectors().T)
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qph5.create_dataset('qmcpack/LatticeVectors',(3,3),dtype="f8",data=cell.lattice_vectors().T)
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qph5.create_dataset('qmcpack/eigenval',(1,Nk*nmo),dtype="f8",data=mf.mo_energy)
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qph5.create_dataset('qmcpack/eigenval',(1,Nk*nmo),dtype="f8",data=mf.mo_energy)
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