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qp2/src/ao_two_e_erf_ints
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Anthony Scemama 91bcfed673 Fixed compile error in previous commit
2020-05-12 19:10:12 +02:00
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EZFIO.cfg Initial commit 2019-01-25 11:39:31 +01:00
integrals_erf_in_map_slave.irp.f Initial commit 2019-01-25 11:39:31 +01:00
map_integrals_erf.irp.f Fixed compile error in previous commit 2020-05-12 19:10:12 +02:00
NEED Initial commit 2019-01-25 11:39:31 +01:00
providers_ao_erf.irp.f Initial commit 2019-01-25 11:39:31 +01:00
README.rst Initial commit 2019-01-25 11:39:31 +01:00
routines_save_integrals_erf.irp.f Initial commit 2019-01-25 11:39:31 +01:00
two_e_integrals_erf.irp.f Introduced screening.irp.f 2020-05-12 18:48:51 +02:00

README.rst 

======================
ao_two_e_erf_ints
======================

Here, all two-electron integrals (:math:`erf(\mu r_{12})/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`.

The main parameter of this module is :option:`ao_two_e_erf_ints mu_erf` which is the range-separation parameter.

To fetch an |AO| integral, use the
`get_ao_two_e_integral_erf(i,j,k,l,ao_integrals_erf_map)` function.


The conventions are:
* For |AO| integrals : (ij|kl) = (11|22) = <ik|jl> = <12|12>