Anthony Scemama
7aff1a33a9
continuous-integration/drone/push Build is failing
Details
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| .. | ||
| EZFIO.cfg | ||
| NEED | ||
| README.rst | ||
| cholesky.irp.f | ||
| gauss_legendre.irp.f | ||
| integrals_erf_in_map_slave.irp.f | ||
| integrals_in_map_slave.irp.f | ||
| map_integrals.irp.f | ||
| map_integrals_erf.irp.f | ||
| providers_ao_erf.irp.f | ||
| routines_save_integrals_erf.irp.f | ||
| screening.irp.f | ||
| two_e_Coul_integrals_cosgtos.irp.f | ||
| two_e_integrals.irp.f | ||
| two_e_integrals_erf.irp.f | ||
README.rst
==================
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>