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qp2/src/mo_two_e_ints
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Anthony Scemama e838868181 Fixed Schwartz and added banned-excitations
2020-09-25 15:14:56 +02:00
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core_quantities.irp.f Initial commit 2019-01-25 11:39:31 +01:00
EZFIO.cfg added the possibility to use no_vvvv integrals from EZFIO 2020-05-11 16:04:16 +02:00
four_idx_novvvv.irp.f added the possibility to use no_vvvv integrals from EZFIO 2020-05-11 16:04:16 +02:00
integrals_3_index.irp.f Initial commit 2019-01-25 11:39:31 +01:00
map_integrals.irp.f Fixed Schwartz and added banned-excitations 2020-09-25 15:14:56 +02:00
mo_bi_integrals.irp.f Fixed schwartz screening when integrals are read 2020-05-12 22:48:37 +02:00
NEED Initial commit 2019-01-25 11:39:31 +01:00
README.rst Initial commit 2019-01-25 11:39:31 +01:00

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>