mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-02 11:25:26 +02:00
129 lines
1.5 KiB
ReStructuredText
129 lines
1.5 KiB
ReStructuredText
.. _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
|
|
|
|
.. code:: text
|
|
|
|
subroutine routine
|
|
|
|
File: :file:`write_integrals_erf.irp.f`
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. c:function:: routine_e_conv
|
|
|
|
.. code:: text
|
|
|
|
subroutine routine_e_conv
|
|
|
|
File: :file:`print_e_conv.irp.f`
|
|
|
|
routine called by :c:func:`print_e_conv`
|
|
|
|
|
|
|
|
|
|
|
|
.. c:function:: routine_save_one_e_dm
|
|
|
|
.. code:: text
|
|
|
|
subroutine routine_save_one_e_dm
|
|
|
|
File: :file:`save_one_e_dm.irp.f`
|
|
|
|
routine called by :c:func:`save_one_e_dm`
|
|
|
|
|
|
|
|
|
|
|
|
.. 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_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`
|
|
|
|
|
|
|
|
|