qp2/docs/source/modules/mo_guess.rst

.. _module_mo_guess: 
 
.. program:: mo_guess 
 
.. default-role:: option 
 
========
mo_guess
========

Guess for |MOs|.

 
 
 
Providers 
--------- 
 
.. c:var:: ao_ortho_canonical_nucl_elec_integrals


    File : :file:`mo_guess/pot_mo_ortho_canonical_ints.irp.f`

    .. code:: fortran

        double precision, allocatable	:: ao_ortho_canonical_nucl_elec_integrals	(mo_num,mo_num)



    Needs:

    .. hlist::
       :columns: 3

       * :c:data:`ao_integrals_n_e`
       * :c:data:`ao_num`
       * :c:data:`ao_ortho_canonical_coef`
       * :c:data:`mo_num`


 
.. c:var:: ao_ortho_lowdin_coef


    File : :file:`mo_guess/mo_ortho_lowdin.irp.f`

    .. code:: fortran

        double precision, allocatable	:: ao_ortho_lowdin_coef	(ao_num,ao_num)


    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

    Needs:

    .. hlist::
       :columns: 3

       * :c:data:`ao_num`
       * :c:data:`ao_overlap`

    Needed by:

    .. hlist::
       :columns: 3

       * :c:data:`ao_ortho_lowdin_nucl_elec_integrals`
       * :c:data:`ao_ortho_lowdin_overlap`

 
.. c:var:: ao_ortho_lowdin_nucl_elec_integrals


    File : :file:`mo_guess/pot_mo_ortho_lowdin_ints.irp.f`

    .. code:: fortran

        double precision, allocatable	:: ao_ortho_lowdin_nucl_elec_integrals	(mo_num,mo_num)



    Needs:

    .. hlist::
       :columns: 3

       * :c:data:`ao_integrals_n_e`
       * :c:data:`ao_num`
       * :c:data:`ao_ortho_lowdin_coef`
       * :c:data:`mo_num`


 
.. c:var:: ao_ortho_lowdin_overlap


    File : :file:`mo_guess/mo_ortho_lowdin.irp.f`

    .. code:: fortran

        double precision, allocatable	:: ao_ortho_lowdin_overlap	(ao_num,ao_num)


    overlap matrix of the ao_ortho_lowdin
    supposed to be the Identity

    Needs:

    .. hlist::
       :columns: 3

       * :c:data:`ao_num`
       * :c:data:`ao_ortho_lowdin_coef`
       * :c:data:`ao_overlap`


 
 
Subroutines / functions 
----------------------- 
 
.. c:function:: hcore_guess:


    File : :file:`mo_guess/h_core_guess_routine.irp.f`

    .. code:: fortran

        subroutine hcore_guess


    Produce `H_core` MO orbital

    Needs:

    .. hlist::
       :columns: 3

       * :c:data:`mo_label`
       * :c:data:`mo_one_e_integrals`
       * :c:data:`mo_coef`

    Calls:

    .. hlist::
       :columns: 3

       * :c:func:`mo_as_eigvectors_of_mo_matrix`
       * :c:func:`save_mos`

    Touches:

    .. hlist::
       :columns: 3

       * :c:data:`mo_coef`
       * :c:data:`mo_label`