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AbdAmmar fccf2fe438 new jast added in QP
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integrals_in_map_slave.irp.f Removed internal reads in zmq 2021-03-31 13:36:42 +02:00
map_integrals.irp.f new jast added in QP 2022-10-21 23:27:51 +02:00
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README.rst Initial commit 2019-01-25 11:39:31 +01:00
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README.rst 

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