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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-24 13:23:39 +01:00
QuantumPackage/src/mo_two_e_ints
2020-02-06 13:59:02 -06:00
..
core_quantities.irp.f complex core quantities 2020-02-06 11:59:03 -06:00
EZFIO.cfg Fast 4-idx transformation 2019-07-05 23:54:08 +02:00
four_idx_novvvv_complex.irp.f working on complex MO 2e ints 2020-02-05 17:50:17 -06:00
four_idx_novvvv.irp.f Fast 4-idx transformation 2019-07-05 23:54:08 +02:00
integrals_3_index.irp.f working on mo 2e int framework 2020-02-05 14:21:28 -06:00
map_integrals_complex.irp.f working on complex MO 2e ints 2020-02-05 17:50:17 -06:00
map_integrals.irp.f working on MO 2e ints 2020-02-04 13:35:09 -06:00
mo_bi_integrals_complex.irp.f cleaning up 2e ints; added placeholders for missing periodic functions 2020-02-06 13:59:02 -06:00
mo_bi_integrals.irp.f working on complex MO 2e ints 2020-02-05 17:50:17 -06:00
NEED Initial commit 2019-01-25 11:39:31 +01:00
README.rst Initial commit 2019-01-25 11:39:31 +01:00

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