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mirror of https://github.com/LCPQ/quantum_package synced 2024-06-22 05:02:15 +02:00
quantum_package/src/MOGuess
2015-07-03 15:42:12 +02:00
..
.gitignore Pseudo-Corrected NaN in pseudo-potentials 2015-07-03 15:42:12 +02:00
H_CORE_guess.irp.f Added Huckel guess and fixed compatibility with new EMSL 2015-03-20 11:34:24 +01:00
mo_ortho_lowdin.irp.f Accelerated H_core guess O(N4) -> O(N3) 2015-03-20 09:03:50 +01:00
NEEDED_CHILDREN_MODULES Rename MonoInts into Integrals_Monoelec 2015-05-12 11:05:07 +02:00
pot_mo_ortho_lowdin_ints.irp.f Added Bi-electronic integrals module 2014-04-17 23:50:51 +02:00
README.rst Realy fix the readme... Maybe to mush 2015-06-04 12:15:54 +02:00
tree_dependency.png Fix maj tree 2015-06-24 10:51:49 +02:00

==============
MOGuess Module
==============

Needed Modules
==============

.. Do not edit this section. It was auto-generated from the
.. by the `update_README.py` script.

.. image:: tree_dependency.png

* `Integrals_Monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec>`_

Documentation
=============

.. Do not edit this section. It was auto-generated from the
.. by the `update_README.py` script.

`ao_ortho_lowdin_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L2>`_
  matrix of the coefficients of the mos generated by the
  orthonormalization by the S^{-1/2} canonical transformation of the aos
  ao_ortho_lowdin_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_lowdin orbital


`ao_ortho_lowdin_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/pot_mo_ortho_lowdin_ints.irp.f#L1>`_
  Undocumented


`ao_ortho_lowdin_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L26>`_
  overlap matrix of the ao_ortho_lowdin
  supposed to be the Identity


`h_core_guess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/H_CORE_guess.irp.f#L1>`_
  Undocumented