quemb.molbe.helper.get_eri

quemb.molbe.helper.get_eri(i_frag, Nao, symm=8, ignore_symm=False, eri_file='eri_file.h5')

Retrieve and optionally restore electron repulsion integrals (ERI) from an HDF5 file.

This function reads the ERI for a given fragment from an HDF5 file, and optionally restores the symmetry of the ERI.

Parameters:

  • i_frag (str) – Fragment identifier used to locate the ERI data in the HDF5 file.

  • Nao (int) – Number of atomic orbitals.

  • symm (int, optional) – Symmetry of the ERI. Defaults to 8.

  • ignore_symm (bool, optional) – If True, the symmetry step is skipped. Defaults to False.

  • eri_file (str, optional) – Filename of the HDF5 file containing the electron repulsion integrals. Defaults to ‘eri_file.h5’.

Returns:

Electron repulsion integrals, possibly restored with symmetry.

Return type:

ndarray