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

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Kevin Gasperich 2022-04-15 16:39:28 -05:00 committed by GitHub
commit 2536f41126
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3
bin/qp_convert_h5_to_ezfio
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@ -385,7 +385,8 @@ def convert_kpts(filename,qph5path,qmcpack=True):
# dfao_im0=qph5['ao_two_e_ints/df_ao_integrals_imag'][()].transpose((3,2,1,0))
# dfao_cmplx0 = np.stack((dfao_re0,dfao_im0),axis=-1).tolist()
# ezfio.set_ao_two_e_ints_df_ao_integrals_complex(dfao_cmplx0)
dfao_reim=qph5['ao_two_e_ints/df_ao_integrals'][()].tolist()
#dfao_reim=qph5['ao_two_e_ints/df_ao_integrals'][()].tolist()
dfao_reim=qph5['ao_two_e_ints/df_ao_integrals'][()]
ezfio.set_ao_two_e_ints_df_ao_integrals_complex(dfao_reim)
ezfio.set_ao_two_e_ints_io_df_ao_integrals('Read')