mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-10-10 09:51:31 +02:00
18 lines
414 B
ReStructuredText
18 lines
414 B
ReStructuredText
==================
|
|
ao_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.
|
|
|
|
|
|
The conventions are:
|
|
* For |AO| integrals : (ij|kl) = (11|22) = <ik|jl> = <12|12>
|
|
|
|
|
|
|