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.. | ||
ao_bi_integrals.irp.f | ||
ao_bielec_integrals_in_map_slave.irp.f | ||
core_quantities.irp.f | ||
EZFIO.cfg | ||
gauss_legendre.irp.f | ||
integrals_3_index.irp.f | ||
map_integrals.irp.f | ||
mo_bi_integrals.irp.f | ||
NEED | ||
q_package.ezfio_config | ||
read_write.irp.f | ||
README.rst |
================ Integrals_Bielec ================ Here, all two-electron integrals (:math:`1/r_{12}`) are computed. As they have 4 indices and many are zero, they are stored in a map, as defined in ``Utils/map_module.f90``. To fetch an AO integral, use the ``get_ao_bielec_integral(i,j,k,l,ao_integrals_map)`` function, and to fetch and MO integral, use ``get_mo_bielec_integral(i,j,k,l,mo_integrals_map)`` or ``mo_bielec_integral(i,j,k,l)``. The conventions are: * For AO integrals : (ik|jl) = (11|22) * For MO integrals : <ij|kl> = <12|12>