mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-01 10:15:18 +02:00
|
|
||
|---|---|---|
| .. | ||
| core_quantities_erf.irp.f | ||
| EZFIO.cfg | ||
| ints_erf_3_index.irp.f | ||
| map_integrals_erf.irp.f | ||
| mo_bi_integrals_erf.irp.f | ||
| NEED | ||
| README.rst | ||
| routines_save_integrals_erf.irp.f | ||
======================
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.