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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.