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01360efd84
hdf5 outputs c-contiguous numpy arrays ezfio assumes arrays are fortran-ordered np.view can be used to get re,im parts as floats with doubling of one dimension (last for c-contiguous, possibly first for f-contiguous?) working on changing the converter to minimize transposing, reshaping, taking re/im parts, stacking, etc. |
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| .. | ||
| create_ezfio_complex_3idx.py | ||
| dump_2e_from_map.irp.f | ||
| dump_ao_1e_cplx.irp.f | ||
| dump_ao_2e_cplx.irp.f | ||
| dump_ao_2e_from_df_all.irp.f | ||
| dump_ao_2e_from_df.irp.f | ||
| dump_df_ao.irp.f | ||
| dump_df_mo.irp.f | ||
| dump_mo_2e_cplx.irp.f | ||
| dump_mo_coef.irp.f | ||
| export_integrals_ao_cplx.irp.f | ||
| Gen_Ezfio_from_integral_complex_3idx.sh | ||
| import_ao_2e_cplx.irp.f | ||
| import_integrals_ao_cplx.irp.f | ||
| import_kconserv.irp.f | ||
| import_mo_coef_cplx.irp.f | ||
| MolPyscfToQPkpts.py | ||
| NEED | ||
| qp2-pbc-diff.txt | ||
| README.rst | ||
===== dummy ===== Module necessary to avoid the ``xxx is a root module but does not contain a main file`` message.