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qp2/src/mo_two_e_ints
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Anthony Scemama d4d4393956
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cas_ful -> cas_full 		2023-11-11 16:13:23 +01:00
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EZFIO.cfg Merged erf modules, and moved mu_erf into hamiltonian module 2023-10-16 16:18:58 +02:00
NEED Initial commit 2019-01-25 11:39:31 +01:00
README.rst Initial commit 2019-01-25 11:39:31 +01:00
cholesky.irp.f Reduced memory in CCSD 2023-07-12 12:34:48 +02:00
core_quantities.irp.f Accelerated 4idx transformation 2023-02-16 18:34:47 +01:00
core_quantities_erf.irp.f Merged erf modules, and moved mu_erf into hamiltonian module 2023-10-16 16:18:58 +02:00
four_idx_novvvv.irp.f added old version of no_vvvv which works 2021-07-01 11:25:51 +02:00
integrals_3_index.irp.f Reduced memory in CCSD 2023-07-12 12:34:48 +02:00
ints_erf_3_index.irp.f Merged erf modules, and moved mu_erf into hamiltonian module 2023-10-16 16:18:58 +02:00
map_integrals.irp.f Improve thread-safety 2023-04-17 17:03:16 +02:00
map_integrals_erf.irp.f Merged erf modules, and moved mu_erf into hamiltonian module 2023-10-16 16:18:58 +02:00
mo_bi_integrals.irp.f Reduced memory in CCSD 2023-07-12 12:34:48 +02:00
mo_bi_integrals_erf.irp.f cas_ful -> cas_full 2023-11-11 16:13:23 +01:00
no_vvvv.irp.f added old version of no_vvvv which works 2021-07-01 11:25:51 +02:00
routines_save_integrals_erf.irp.f Fixing compilation 2023-10-16 16:37:08 +02:00

README.rst 

==================
mo_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, and
to fetch an |MO| integral, use
`get_two_e_integral(i,j,k,l,mo_integrals_map)` or
`mo_two_e_integral(i,j,k,l)`.

The conventions are:

* For |AO| integrals : (ik|jl) = (11|22)
* For |MO| integrals : <ij|kl> = <12|12>