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247 lines
3.6 KiB
ReStructuredText
247 lines
3.6 KiB
ReStructuredText
.. _module_tools:
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.. program:: tools
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.. default-role:: option
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=====
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tools
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=====
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Useful tools are grouped in this module.
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Programs
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--------
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* :ref:`diagonalize_h`
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* :ref:`fcidump`
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* :ref:`four_idx_transform`
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* :ref:`molden`
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* :ref:`print_e_conv`
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* :ref:`print_wf`
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* :ref:`save_natorb`
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* :ref:`save_one_e_dm`
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* :ref:`save_ortho_mos`
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* :ref:`write_integrals_erf`
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Subroutines / functions
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-----------------------
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.. c:function:: routine:
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File : :file:`write_integrals_erf.irp.f`
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.. code:: fortran
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subroutine routine
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`diagonalize_h`
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* :c:func:`print_wf`
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* :c:func:`write_integrals_erf`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`save_erf_two_e_integrals_ao`
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* :c:func:`save_erf_two_e_integrals_mo`
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.. c:function:: routine_e_conv:
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File : :file:`print_e_conv.irp.f`
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.. code:: fortran
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subroutine routine_e_conv
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routine called by :c:func:`print_e_conv`
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`n_states`
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* :c:data:`ezfio_filename`
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`print_e_conv`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`ezfio_get_iterations_energy_iterations`
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* :c:func:`ezfio_get_iterations_n_det_iterations`
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* :c:func:`ezfio_get_iterations_n_iter`
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* :c:func:`ezfio_get_iterations_pt2_iterations`
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.. c:function:: routine_save_one_e_dm:
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File : :file:`save_one_e_dm.irp.f`
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.. code:: fortran
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subroutine routine_save_one_e_dm
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routine called by :c:func:`save_one_e_dm`
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`one_e_dm_mo_alpha`
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`save_one_e_dm`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`ezfio_set_aux_quantities_data_one_e_dm_alpha_mo`
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* :c:func:`ezfio_set_aux_quantities_data_one_e_dm_beta_mo`
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.. c:function:: write_ao_basis:
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File : :file:`molden.irp.f`
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.. code:: fortran
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subroutine write_Ao_basis(i_unit_output)
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`nucl_list_shell_aos`
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* :c:data:`ao_coef`
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* :c:data:`ao_num`
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* :c:data:`ao_prim_num`
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* :c:data:`nucl_charge`
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* :c:data:`ao_l`
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* :c:data:`ao_expo`
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* :c:data:`element_name`
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* :c:data:`nucl_num`
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`molden`
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.. c:function:: write_geometry:
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File : :file:`molden.irp.f`
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.. code:: fortran
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subroutine write_geometry(i_unit_output)
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`nucl_coord`
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* :c:data:`nucl_charge`
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* :c:data:`element_name`
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* :c:data:`nucl_num`
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`molden`
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.. c:function:: write_intro_gamess:
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File : :file:`molden.irp.f`
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.. code:: fortran
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subroutine write_intro_gamess(i_unit_output)
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`molden`
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.. c:function:: write_mo_basis:
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File : :file:`molden.irp.f`
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.. code:: fortran
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subroutine write_Mo_basis(i_unit_output)
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`mo_num`
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* :c:data:`mo_coef`
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* :c:data:`ao_num`
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* :c:data:`ao_l_char_space`
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* :c:data:`nucl_charge`
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* :c:data:`ao_nucl`
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* :c:data:`element_name`
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`molden`
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