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quantum_package/src/MOGuess
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Anthony Scemama 88c47b1f73 Trap linear dependencies in basis set
2015-11-27 10:30:50 +01:00
..
.gitignore Sort gitignore to avoid stupid conflicts 2015-07-04 00:11:06 +02:00
guess_overlap.irp.f Trap linear dependencies in basis set 2015-11-27 10:30:50 +01:00
h_core_guess_routine.irp.f Eigenvalues are now printed with the correct sign 2015-11-26 15:00:02 +01:00
H_CORE_guess.irp.f Eigenvalues are now printed with the correct sign 2015-11-26 15:00:02 +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 Fixing doc in double 2015-07-28 17:18:45 +02:00
tree_dependency.png Added target_pt2_qmc 2015-10-19 17:28:08 +02:00
truncate_mos.irp.f Guess based on the overlap matrix of AOs to remove linear dependencies 2015-11-25 18:04:05 +01:00

README.rst 

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

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

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

.. image:: tree_dependency.png

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

Needed Modules
==============
.. Do not edit this section It was auto-generated
.. 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
.. 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>`_
  Produce `H_core` MO orbital
  output:  mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ


`hcore_guess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/h_core_guess_routine.irp.f#L1>`_
  Produce `H_core` MO orbital