mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-26 05:13:30 +01:00
| .. | ||
| EZFIO.cfg | ||
| integrals_erf_in_map_slave.irp.f | ||
| map_integrals_erf.irp.f | ||
| NEED | ||
| providers_ao_erf.irp.f | ||
| README.rst | ||
| routines_save_integrals_erf.irp.f | ||
| two_e_integrals_erf.irp.f | ||
======================
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>