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QuantumPackage/src/ao_two_e_ints
2020-07-01 13:06:24 -05:00
..
df_ao_ints.irp.f cleanup 2020-02-18 14:20:49 -06:00
EZFIO.cfg significant restructuring of complex int parts 2020-02-12 16:34:32 -06:00
gauss_legendre.irp.f Initial commit 2019-01-25 11:39:31 +01:00
integrals_in_map_slave.irp.f Initial commit 2019-01-25 11:39:31 +01:00
map_integrals_cplx.irp.f placeholder to prevent warning about out values not assigned 2020-07-01 13:06:24 -05:00
map_integrals.irp.f cleaning after dev merge 2020-06-17 13:16:00 -05:00
NEED Initial commit 2019-01-25 11:39:31 +01:00
README.rst Initial commit 2019-01-25 11:39:31 +01:00
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two_e_integrals.irp.f resolved dev kpts merge 2020-06-16 10:38:27 -05:00

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