mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-10-12 10:51:31 +02:00
|
||
---|---|---|
.. | ||
cholesky.irp.f | ||
core_quantities.irp.f | ||
EZFIO.cfg | ||
four_idx_novvvv.irp.f | ||
integrals_3_index.irp.f | ||
map_integrals.irp.f | ||
mo_bi_integrals.irp.f | ||
NEED | ||
no_vvvv.irp.f | ||
README.rst |
================== mo_two_e_ints ================== 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 :file:`Utils/map_module.f90`. To fetch an |AO| integral, use the `get_ao_two_e_integral(i,j,k,l,ao_integrals_map)` function, and to fetch an |MO| integral, use `get_two_e_integral(i,j,k,l,mo_integrals_map)` or `mo_two_e_integral(i,j,k,l)`. The conventions are: * For |AO| integrals : (ik|jl) = (11|22) * For |MO| integrals : <ij|kl> = <12|12>