9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-04 04:23:39 +01:00
qp2/src/mo_two_e_ints/README.rst
2019-01-25 11:39:31 +01:00

22 lines
550 B
ReStructuredText

==================
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>