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qp2/src/ao_two_e_ints
Anthony Scemama 7aff1a33a9
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Fixed nested parallelism in cholesky
2024-03-20 09:20:21 +01:00
..
cholesky.irp.f Fixed nested parallelism in cholesky 2024-03-20 09:20:21 +01:00
EZFIO.cfg Added use_only_lr for long-range only integrals 2023-10-16 16:29:28 +02:00
gauss_legendre.irp.f Cleaned cosgtos 2023-06-01 11:11:29 +02:00
integrals_erf_in_map_slave.irp.f Merged erf modules, and moved mu_erf into hamiltonian module 2023-10-16 16:18:58 +02:00
integrals_in_map_slave.irp.f Removed internal reads in zmq 2021-03-31 13:36:42 +02:00
map_integrals_erf.irp.f Merged erf modules, and moved mu_erf into hamiltonian module 2023-10-16 16:18:58 +02:00
map_integrals.irp.f Introducing Cholesky-decomposed SCF 2023-04-28 11:39:53 +02:00
NEED Merged erf modules, and moved mu_erf into hamiltonian module 2023-10-16 16:18:58 +02:00
providers_ao_erf.irp.f Fix ezfio save 2023-10-18 09:08:37 +02:00
README.rst Initial commit 2019-01-25 11:39:31 +01:00
routines_save_integrals_erf.irp.f Fix ezfio save 2023-10-18 09:08:37 +02:00
screening.irp.f Fixed schwartz screening when integrals are read 2020-05-12 22:48:37 +02:00
two_e_Coul_integrals_cosgtos.irp.f avoid long name in cosgtos 2023-06-02 20:48:23 +02:00
two_e_integrals_erf.irp.f Merged erf modules, and moved mu_erf into hamiltonian module 2023-10-16 16:18:58 +02:00
two_e_integrals.irp.f Added use_only_lr for long-range only integrals 2023-10-16 16:29:28 +02:00

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