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Update MolPyscfToQPkpts.py

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add qmc_cart to pyscf converter for kpts
This commit is contained in:
Kevin Gasperich 2020-09-15 15:47:32 -05:00
parent 8a975bc95c
commit 65f4702a30
1 changed files with 1 additions and 0 deletions
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src/utils_complex/MolPyscfToQPkpts.py
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@ -893,6 +893,7 @@ 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.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)
qph5.create_dataset('qmcpack/LatticeVectors',(3,3),dtype="f8",data=cell.lattice_vectors().T) qph5.create_dataset('qmcpack/LatticeVectors',(3,3),dtype="f8",data=cell.lattice_vectors().T)
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=mf.mo_energy)