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QuantumPackage/src/ao_two_e_ints
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Anthony Scemama a4d7648bb0 Fix segfault in cholesky due to array syntax
2023-08-21 09:56:07 +02:00
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cholesky.irp.f Fix segfault in cholesky due to array syntax 2023-08-21 09:56:07 +02:00
EZFIO.cfg I/O in Cholesky 2023-07-11 17:31:58 +02:00
gauss_legendre.irp.f Cleaned cosgtos 2023-06-01 11:11:29 +02:00
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_Coul_integrals_cosgtos.irp.f avoid long name in cosgtos 2023-06-02 20:48:23 +02:00
two_e_integrals.irp.f Inlined function in integrals 2023-07-07 21:54:06 +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>