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qp2
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save kpts

This commit is contained in:
Kevin Gasperich 2022-05-06 16:22:34 -05:00
parent 1a570c19f5
commit 344137bbf5
1 changed files with 1 additions and 0 deletions
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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')