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https://github.com/QuantumPackage/qp2.git
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02c6539daa
should loop over union of two sets of integrals: set 1: i<=k j<=l ik<=jl set 2: i>k j<l ik<=jl looping over kpts in same way is incorrect here I've relaxed the constraints over kpt indices, while keeping those over orbital indices There is probably a more efficient way to do this where we have more kpt constraints and additional logic in orbital loops |
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| .. | ||
| create_ezfio_complex_3idx.py | ||
| dump_2e_from_map.irp.f | ||
| dump_ao_1e_complex.irp.f | ||
| dump_ao_2e_complex.irp.f | ||
| dump_ao_2e_from_df_all.irp.f | ||
| dump_ao_2e_from_df.irp.f | ||
| dump_df_ao.irp.f | ||
| export_integrals_ao_complex.irp.f | ||
| Gen_Ezfio_from_integral_complex_3idx.sh | ||
| import_ao_2e_complex.irp.f | ||
| import_integrals_ao_complex.irp.f | ||
| import_kconserv.irp.f | ||
| import_mo_coef_complex.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.