PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-08 20:33:56 +02:00
Code Releases Activity
0914a60d63
QuantumPackage/src/mo_two_e_ints
History
Kevin Gasperich 0914a60d63 working on MO 2e ints 
added functions to get MO 2e ints
still need routines to get multiple ints
reused some functions from AO 2e ints
2020-02-04 13:35:09 -06:00
..
core_quantities.irp.f Initial commit 2019-01-25 11:39:31 +01:00
EZFIO.cfg Fast 4-idx transformation 2019-07-05 23:54:08 +02:00
four_idx_novvvv.irp.f Fast 4-idx transformation 2019-07-05 23:54:08 +02:00
integrals_3_index.irp.f Initial commit 2019-01-25 11:39:31 +01:00
map_integrals_complex.irp.f working on MO 2e ints 2020-02-04 13:35:09 -06:00
map_integrals.irp.f working on MO 2e ints 2020-02-04 13:35:09 -06:00
mo_bi_integrals.irp.f Fast 4-idx transformation 2019-07-05 23:54:08 +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>