.. _mo_guess:

.. program:: mo_guess

.. default-role:: option

=======
MOGuess
=======

Guess for |MOs|.




Providers
---------


.. c:var:: ao_ortho_canonical_nucl_elec_integral

    .. code:: text

        double precision, allocatable	:: ao_ortho_canonical_nucl_elec_integral	(mo_tot_num,mo_tot_num)

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

    




.. c:var:: ao_ortho_lowdin_coef

    .. code:: text

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

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

    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




.. c:var:: ao_ortho_lowdin_nucl_elec_integral

    .. code:: text

        double precision, allocatable	:: ao_ortho_lowdin_nucl_elec_integral	(mo_tot_num,mo_tot_num)

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

    




.. c:var:: ao_ortho_lowdin_overlap

    .. code:: text

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

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

    overlap matrix of the ao_ortho_lowdin supposed to be the Identity




Subroutines / functions
-----------------------



.. c:function:: hcore_guess

    .. code:: text

        subroutine hcore_guess

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

    Produce `H_core` MO orbital