mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-19 12:32:30 +01:00
20 lines
562 B
ReStructuredText
20 lines
562 B
ReStructuredText
|
======================
|
||
|
|
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>
|
||
|
|
|
||
|
|
|
||
|
|
|