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fix hdf5 mo energies to reflect cas_idx

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This commit is contained in:
Kevin Gasperich 2020-12-17 09:39:45 -05:00
parent fc71c0efcc
commit 0e84533021
1 changed files with 1 additions and 1 deletions
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2
src/utils_complex/MolPyscfToQPkpts.py
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@ -872,7 +872,7 @@ def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8,
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())
else: else:
qph5.create_dataset('qmcpack/LatticeVectors',(3,3),dtype="f8",data=cell.lattice_vectors()) qph5.create_dataset('qmcpack/LatticeVectors',(3,3),dtype="f8",data=cell.lattice_vectors())
qph5.create_dataset('qmcpack/eigenval',(1,Nk*nmo),dtype="f8",data=mf.mo_energy) qph5.create_dataset('qmcpack/eigenval',(1,Nk*nmo),dtype="f8",data=e_k)
qph5.create_dataset('qmcpack/qmc_phase',data=phase.view(dtype=float)) qph5.create_dataset('qmcpack/qmc_phase',data=phase.view(dtype=float))
return return