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Update qp_convert_h5_to_ezfio

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add cart flag for qmc
This commit is contained in:
Kevin Gasperich 2020-09-15 15:45:45 -05:00
parent 8d2782903b
commit 8a975bc95c
1 changed files with 1 additions and 0 deletions
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bin/qp_convert_h5_to_ezfio
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@ -286,6 +286,7 @@ def convert_kpts(filename,qph5path,qmcpack=True):
ezfio.set_qmcpack_qmc_expo(qph5['qmcpack/qmc_expo'][()].tolist()) ezfio.set_qmcpack_qmc_expo(qph5['qmcpack/qmc_expo'][()].tolist())
ezfio.set_qmcpack_qmc_pbc(qph5['qmcpack'].attrs['PBC']) ezfio.set_qmcpack_qmc_pbc(qph5['qmcpack'].attrs['PBC'])
ezfio.set_qmcpack_qmc_cart(qph5['qmcpack'].attrs['cart'])
ezfio.set_qmcpack_supertwist(qph5['qmcpack/Super_Twist'][()].tolist()) ezfio.set_qmcpack_supertwist(qph5['qmcpack/Super_Twist'][()].tolist())
ezfio.set_qmcpack_latticevectors(qph5['qmcpack/LatticeVectors'][()].tolist()) ezfio.set_qmcpack_latticevectors(qph5['qmcpack/LatticeVectors'][()].tolist())
ezfio.set_qmcpack_qmc_mo_energy(qph5['qmcpack/eigenval'][()].tolist()) ezfio.set_qmcpack_qmc_mo_energy(qph5['qmcpack/eigenval'][()].tolist())