quemb.molbe.eri_onthefly.block_step_size

quemb.molbe.eri_onthefly.block_step_size(nfrag, naux, nao, datatype=<class 'float'>)

Internal function to calculate the block step size for the 3-center integrals calculation

Parameters:
  • nfrag (int) – Number of fragments

  • naux (int) – Number of auxiliary basis functions

  • nao (int) – Number of atomic orbitals