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use np array directly instead of converting to list

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This commit is contained in:
Kevin Gasperich 2022-04-14 19:02:48 -05:00
parent a9a0c03732
commit b92a23a853
1 changed files with 2 additions and 1 deletions
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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_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() # dfao_cmplx0 = np.stack((dfao_re0,dfao_im0),axis=-1).tolist()
# ezfio.set_ao_two_e_ints_df_ao_integrals_complex(dfao_cmplx0) # 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_df_ao_integrals_complex(dfao_reim)
ezfio.set_ao_two_e_ints_io_df_ao_integrals('Read') ezfio.set_ao_two_e_ints_io_df_ao_integrals('Read')