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.. | ||
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>