mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-30 20:53:42 +02:00
.. | ||
EZFIO.cfg | ||
gauss_legendre.irp.f | ||
integrals_in_map_slave.irp.f | ||
map_integrals.irp.f | ||
NEED | ||
README.rst | ||
two_e_integrals.irp.f |
================== ao_two_e_ints ================== Here, all two-electron integrals (:math:`1/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`. To fetch an |AO| integral, use the `get_ao_two_e_integral(i,j,k,l,ao_integrals_map)` function. The conventions are: * For |AO| integrals : (ij|kl) = (11|22) = <ik|jl> = <12|12>