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Merge branch 'QuantumPackage:dev-pbc' into dev-pbc

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Kevin Gasperich 2022-05-06 16:23:46 -05:00 committed by GitHub
commit 57525c49e8
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src/utils_complex/MolPyscfToQPkpts.py
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@ -855,6 +855,7 @@ def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8,
with h5py.File(qph5path,'a') as qph5:
kcon_f_phys = np.array(kconserv.transpose((1,2,0)),order='c')
qph5.create_dataset('nuclei/kconserv',data=kcon_f_phys+1)
qph5.create_dataset('nuclei/kpts',data=kpts)
if print_debug:
print_kcon_chem_to_phys(kconserv,'K.qp')