From b92a23a85312e05fb607daf774244f73af913162 Mon Sep 17 00:00:00 2001 From: Kevin Gasperich Date: Thu, 14 Apr 2022 19:02:48 -0500 Subject: [PATCH] use np array directly instead of converting to list --- bin/qp_convert_h5_to_ezfio | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/bin/qp_convert_h5_to_ezfio b/bin/qp_convert_h5_to_ezfio index 274c6131..5a397d3f 100755 --- a/bin/qp_convert_h5_to_ezfio +++ b/bin/qp_convert_h5_to_ezfio @@ -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')