LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-25 04:53:32 +01:00
Code Releases Activity

fix hdf5 mo energies to reflect cas_idx

Browse Source
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
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
src/utils_complex/MolPyscfToQPkpts.py
View File

@ -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())
else:
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))
return