mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-09 23:13:38 +01:00
37 lines
560 B
ReStructuredText
37 lines
560 B
ReStructuredText
.. _write_integrals_erf:
|
|
|
|
.. program:: write_integrals_erf
|
|
|
|
===================
|
|
write_integrals_erf
|
|
===================
|
|
|
|
|
|
|
|
|
|
Saves the two-electron integrals with the $erf(\mu r_{12})/r_{12}$
|
|
oprerator into the EZFIO directory.
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`io_mo_two_e_integrals`
|
|
* :c:data:`io_ao_two_e_integrals`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`routine`
|
|
|
|
Touches:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`io_ao_two_e_integrals`
|
|
* :c:data:`io_mo_two_e_integrals`
|