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Anthony Scemama 0330ac6ccc 4idx transformation with cholesky
2023-05-04 15:50:40 +02:00
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cholesky.irp.f Introducing Cholesky-decomposed SCF 2023-04-28 11:39:53 +02:00
EZFIO.cfg 4idx transformation with cholesky 2023-05-04 15:50:40 +02:00
gauss_legendre.irp.f Initial commit 2019-01-25 11:39:31 +01:00
integrals_in_map_slave.irp.f Removed internal reads in zmq 2021-03-31 13:36:42 +02:00
map_integrals.irp.f Introducing Cholesky-decomposed SCF 2023-04-28 11:39:53 +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
screening.irp.f Fixed schwartz screening when integrals are read 2020-05-12 22:48:37 +02:00
two_e_integrals.irp.f Minor changes 2023-02-08 16:41:35 +01:00

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>