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fix hdf5 mo energies to reflect cas_idx
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@ -872,7 +872,7 @@ def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8,
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qph5.create_dataset('qmcpack/LatticeVectors',(3,3),dtype="f8",data=loc_cell.lattice_vectors())
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qph5.create_dataset('qmcpack/LatticeVectors',(3,3),dtype="f8",data=loc_cell.lattice_vectors())
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else:
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else:
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qph5.create_dataset('qmcpack/LatticeVectors',(3,3),dtype="f8",data=cell.lattice_vectors())
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qph5.create_dataset('qmcpack/LatticeVectors',(3,3),dtype="f8",data=cell.lattice_vectors())
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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=e_k)
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qph5.create_dataset('qmcpack/qmc_phase',data=phase.view(dtype=float))
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qph5.create_dataset('qmcpack/qmc_phase',data=phase.view(dtype=float))
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return
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return
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