.. _tools:

.. program:: tools

.. default-role:: option

=====
Tools
=====

Useful tools are grouped in this module.



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



.. c:function:: diagonalize_h

    .. code:: text

        subroutine diagonalize_h

    File: :file:`diagonalize_h.irp.f`

    program that extracts the N_states lowest states of the Hamiltonian within the set of Slater determinants stored in the EZFIO folder





.. c:function:: fcidump

    .. code:: text

        subroutine fcidump

    File: :file:`fcidump.irp.f`

    Produce a FCIDUMP file





.. c:function:: four_idx_transform

    .. code:: text

        subroutine four_idx_transform

    File: :file:`four_idx_transform.irp.f`

    4-index transformation of two-electron integrals from AO to MO integrals





.. c:function:: molden

    .. code:: text

        subroutine molden

    File: :file:`molden.irp.f`

    Produce a Molden file





.. c:function:: print_wf

    .. code:: text

        subroutine print_wf

    File: :file:`print_wf.irp.f`

    print the wave function stored in the EZFIO folder in the intermediate normalization 
    it also prints a lot of information regarding the excitation operators from the reference determinant 
    and a first-order perturbative analysis of the wave function. 
    If the wave function strongly deviates from the first-order analysis, something funny is going on :)





.. c:function:: save_natorb

    .. code:: text

        subroutine save_natorb

    File: :file:`save_natorb.irp.f`

    Save natural MOs into the EZFIO





.. c:function:: save_ortho_mos

    .. code:: text

        subroutine save_ortho_mos

    File: :file:`save_ortho_mos.irp.f`

    Save orthonormalized MOs in the EZFIO.





.. c:function:: write_ao_basis

    .. code:: text

        subroutine write_Ao_basis(i_unit_output)

    File: :file:`molden.irp.f`

    





.. c:function:: write_geometry

    .. code:: text

        subroutine write_geometry(i_unit_output)

    File: :file:`molden.irp.f`

    





.. c:function:: write_integrals

    .. code:: text

        subroutine write_integrals

    File: :file:`write_integrals_erf.irp.f`

    Saves the bielec erf integrals into the EZFIO





.. c:function:: write_intro_gamess

    .. code:: text

        subroutine write_intro_gamess(i_unit_output)

    File: :file:`molden.irp.f`

    





.. c:function:: write_mo_basis

    .. code:: text

        subroutine write_Mo_basis(i_unit_output)

    File: :file:`molden.irp.f`