LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-08 14:33:38 +01:00
Code Releases Activity
8c75ad6cfa
qp2/src/ao_two_e_ints
History
Michel Caffarel 329bcf805b Fixed schwartz screening when integrals are read
2020-05-12 22:48:37 +02:00
..
EZFIO.cfg Initial commit 2019-01-25 11:39:31 +01:00
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.irp.f Introduced screening.irp.f 2020-05-12 18:48:51 +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 Fixed schwartz screening when integrals are read 2020-05-12 22:48:37 +02:00

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>