mirror of
https://github.com/LCPQ/quantum_package
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129 lines
1.5 KiB
ReStructuredText
129 lines
1.5 KiB
ReStructuredText
.. _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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.. code:: text
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subroutine routine
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File: :file:`write_integrals_erf.irp.f`
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.. c:function:: routine_e_conv
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.. code:: text
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subroutine routine_e_conv
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File: :file:`print_e_conv.irp.f`
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routine called by :c:func:`print_e_conv`
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.. c:function:: routine_save_one_e_dm
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.. code:: text
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subroutine routine_save_one_e_dm
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File: :file:`save_one_e_dm.irp.f`
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routine called by :c:func:`save_one_e_dm`
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.. c:function:: write_ao_basis
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.. code:: text
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subroutine write_Ao_basis(i_unit_output)
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File: :file:`molden.irp.f`
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.. c:function:: write_geometry
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.. code:: text
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subroutine write_geometry(i_unit_output)
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File: :file:`molden.irp.f`
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.. c:function:: write_intro_gamess
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.. code:: text
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subroutine write_intro_gamess(i_unit_output)
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File: :file:`molden.irp.f`
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.. c:function:: write_mo_basis
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.. code:: text
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subroutine write_Mo_basis(i_unit_output)
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File: :file:`molden.irp.f`
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