quantum_package

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History

Thomas Applencourt 5777753d6b Add all.png to git		2015-05-12 10:05:20 +02:00
..
ASSUMPTIONS.rst	Added Bi-electronic integrals module	2014-04-17 23:50:51 +02:00
H_CORE_guess.irp.f	Added Huckel guess and fixed compatibility with new EMSL	2015-03-20 11:34:24 +01:00
Makefile	Lots of cleaning in scripts and Makefiles	2015-03-26 00:33:45 +01:00
mo_ortho_lowdin.irp.f	Accelerated H_core guess O(N4) -> O(N3)	2015-03-20 09:03:50 +01:00
MOGuess.png	Add all.png to git	2015-05-12 10:05:20 +02:00
NEEDED_CHILDREN_MODULES	Add NEED_CHILDREN_MODULE to replace NEEDED_MODULES	2015-04-30 18:56:04 +02:00
pot_mo_ortho_lowdin_ints.irp.f	Added Bi-electronic integrals module	2014-04-17 23:50:51 +02:00
README.rst	Add NEED_CHILDREN_MODULE to replace NEEDED_MODULES	2015-04-30 18:56:04 +02:00

README.rst

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

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

.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.

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

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

.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.

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

`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_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

`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