mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 03:23:29 +01:00
247 lines
3.6 KiB
ReStructuredText
247 lines
3.6 KiB
ReStructuredText
.. _module_tools:
|
|
|
|
.. program:: tools
|
|
|
|
.. default-role:: option
|
|
|
|
=====
|
|
tools
|
|
=====
|
|
|
|
Useful tools are grouped in this module.
|
|
|
|
|
|
|
|
Programs
|
|
--------
|
|
|
|
* :ref:`diagonalize_h`
|
|
* :ref:`fcidump`
|
|
* :ref:`four_idx_transform`
|
|
* :ref:`molden`
|
|
* :ref:`print_e_conv`
|
|
* :ref:`print_wf`
|
|
* :ref:`save_natorb`
|
|
* :ref:`save_one_e_dm`
|
|
* :ref:`save_ortho_mos`
|
|
* :ref:`write_integrals_erf`
|
|
|
|
Subroutines / functions
|
|
-----------------------
|
|
|
|
.. c:function:: routine:
|
|
|
|
|
|
File : :file:`write_integrals_erf.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine routine
|
|
|
|
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`diagonalize_h`
|
|
* :c:func:`print_wf`
|
|
* :c:func:`write_integrals_erf`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`save_erf_two_e_integrals_ao`
|
|
* :c:func:`save_erf_two_e_integrals_mo`
|
|
|
|
|
|
.. c:function:: routine_e_conv:
|
|
|
|
|
|
File : :file:`print_e_conv.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine routine_e_conv
|
|
|
|
|
|
routine called by :c:func:`print_e_conv`
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_states`
|
|
* :c:data:`ezfio_filename`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`print_e_conv`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`ezfio_get_iterations_energy_iterations`
|
|
* :c:func:`ezfio_get_iterations_n_det_iterations`
|
|
* :c:func:`ezfio_get_iterations_n_iter`
|
|
* :c:func:`ezfio_get_iterations_pt2_iterations`
|
|
|
|
|
|
.. c:function:: routine_save_one_e_dm:
|
|
|
|
|
|
File : :file:`save_one_e_dm.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine routine_save_one_e_dm
|
|
|
|
|
|
routine called by :c:func:`save_one_e_dm`
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`one_e_dm_mo_alpha`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`save_one_e_dm`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`ezfio_set_aux_quantities_data_one_e_dm_alpha_mo`
|
|
* :c:func:`ezfio_set_aux_quantities_data_one_e_dm_beta_mo`
|
|
|
|
|
|
.. c:function:: write_ao_basis:
|
|
|
|
|
|
File : :file:`molden.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine write_Ao_basis(i_unit_output)
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`nucl_list_shell_aos`
|
|
* :c:data:`ao_coef`
|
|
* :c:data:`ao_num`
|
|
* :c:data:`ao_prim_num`
|
|
* :c:data:`nucl_charge`
|
|
* :c:data:`ao_l`
|
|
* :c:data:`ao_expo`
|
|
* :c:data:`element_name`
|
|
* :c:data:`nucl_num`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`molden`
|
|
|
|
|
|
.. c:function:: write_geometry:
|
|
|
|
|
|
File : :file:`molden.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine write_geometry(i_unit_output)
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`nucl_coord`
|
|
* :c:data:`nucl_charge`
|
|
* :c:data:`element_name`
|
|
* :c:data:`nucl_num`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`molden`
|
|
|
|
|
|
.. c:function:: write_intro_gamess:
|
|
|
|
|
|
File : :file:`molden.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine write_intro_gamess(i_unit_output)
|
|
|
|
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`molden`
|
|
|
|
|
|
.. c:function:: write_mo_basis:
|
|
|
|
|
|
File : :file:`molden.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine write_Mo_basis(i_unit_output)
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mo_num`
|
|
* :c:data:`mo_coef`
|
|
* :c:data:`ao_num`
|
|
* :c:data:`ao_l_char_space`
|
|
* :c:data:`nucl_charge`
|
|
* :c:data:`ao_nucl`
|
|
* :c:data:`element_name`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`molden`
|
|
|