qp_plugins_scemama

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History

Anthony Scemama 39d5c4276e Renaming		2020-03-24 09:10:27 +01:00
..
.gitignore	Renaming	2020-03-04 14:45:07 +01:00
export_integrals_ao.irp.f	Added export_integrals	2020-03-23 17:34:43 +01:00
export_integrals_mo.irp.f	Export	2020-03-23 17:38:41 +01:00
import_integrals_ao.irp.f	Added bounds check	2020-03-10 09:44:59 +01:00
import_integrals_mo.irp.f	Renaming	2020-03-24 09:10:27 +01:00
NEED	Renaming	2020-03-04 14:45:07 +01:00
README.rst	Renaming	2020-03-04 14:45:07 +01:00

README.rst

===================
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