2019-01-25 11:39:31 +01:00
|
|
|
.. _four_idx_transform:
|
|
|
|
|
|
|
|
|
|
.. program:: four_idx_transform
|
|
|
|
|
|
|
|
|
|
==================
|
|
|
|
|
four_idx_transform
|
|
|
|
|
==================
|
|
|
|
|
|
|
|
|
|
|
2019-01-25 14:54:22 +01:00
|
|
|
|
|
|
|
|
|
2019-01-29 23:10:00 +01:00
|
|
|
4-index transformation of two-electron integrals from |AO| to |MO|
|
|
|
|
|
integrals.
|
2019-01-25 14:54:22 +01:00
|
|
|
|
2019-01-29 23:10:00 +01:00
|
|
|
This program will compute the two-electron integrals on the |MO| basis
|
|
|
|
|
and store it into the |EZFIO| directory.
|
|
|
|
|
|
|
|
|
|
This program can be useful if the AO --> MO transformation is an
|
|
|
|
|
expensive step by itself.
|
2019-01-25 11:39:31 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
|
|
|
|
|
|
.. hlist::
|
|
|
|
|
:columns: 3
|
|
|
|
|
|
|
|
|
|
* :c:data:`io_mo_two_e_integrals`
|
|
|
|
|
* :c:data:`mo_two_e_integrals_in_map`
|
|
|
|
|
|
|
|
|
|
Touches:
|
|
|
|
|
|
|
|
|
|
.. hlist::
|
|
|
|
|
:columns: 3
|
|
|
|
|
|
|
|
|
|
* :c:data:`io_mo_two_e_integrals`
|
