mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-08 07:03:52 +01:00
21 lines
608 B
ReStructuredText
21 lines
608 B
ReStructuredText
|
======================
|
||
|
|
mo_two_e_erf_ints
|
||
|
|
======================
|
||
|
|
|
||
|
|
Here, all two-electron integrals (:math:`erf({\mu}_{erf} * 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 range separation parameter :math:`{\mu}_{erf}` is the variable :option:`ao_two_e_erf_ints mu_erf`.
|
||
|
|
|
||
|
|
To fetch an |MO| integral, use
|
||
|
|
`get_mo_two_e_integral_erf(i,j,k,l,mo_integrals_map_erf)`
|
||
|
|
|
||
|
|
The conventions are:
|
||
|
|
|
||
|
|
* For |MO| integrals : <ij|kl> = <12|12>
|
||
|
|
|
||
|
|
Be aware that it might not be the same conventions for |MO| and |AO| integrals.
|
||
|
|
|
||
|
|
|