mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-30 23:25:39 +01:00
32 lines
633 B
ReStructuredText
32 lines
633 B
ReStructuredText
.. _four_idx_transform:
|
|
|
|
.. program:: four_idx_transform
|
|
|
|
==================
|
|
four_idx_transform
|
|
==================
|
|
|
|
|
|
|
|
|
|
4-index transformation of two-electron integrals from |AO| to |MO| integrals.
|
|
|
|
This program will compute the two-electron integrals on the |MO| basis and store it into the |EZFIO| folder.
|
|
|
|
This program can be useful if the AO --> MO transformation is an expensive step by itself.
|
|
|
|
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`
|