mirror of
https://gitlab.com/scemama/qp_plugins_scemama.git
synced 2024-12-23 04:43:38 +01:00
29 lines
795 B
ReStructuredText
29 lines
795 B
ReStructuredText
===================
|
|
import_integrals_ao
|
|
===================
|
|
|
|
Module to read all the integrals in the |AO| basis from files (all in atomic units).
|
|
|
|
|
|
The following files are required:
|
|
|
|
- :file:`S.qp` : overlap integrals
|
|
- :file:`T.qp` : kinetic integrals
|
|
- :file:`V.qp` : electron-nucleus potential integrals
|
|
- :file:`P.qp` : pseudo-potential integrals
|
|
- :file:`W.qp` : electron repulsion integrals
|
|
|
|
If present, the :file:`E.qp` file, should contain the nuclear repulsion energy.
|
|
|
|
In all the other files, there is one integral per line and for the one-electron integral
|
|
$\int \chi_i(r) \hat{O} \chi_j(r) dr$, the format is
|
|
|
|
i j value
|
|
|
|
and for two electron integral the format uses the physicists' convention,
|
|
$\int \chi_i(r_1) \chi_j(r_2) \hat{O} \chi_k(r_1) \chi_l(r_2) dr$:
|
|
|
|
i j k l value
|
|
|
|
|