mirror of
https://github.com/LCPQ/quantum_package
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157 lines
1.7 KiB
ReStructuredText
157 lines
1.7 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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Subroutines / functions
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-----------------------
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.. c:function:: fcidump
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.. code:: text
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subroutine fcidump
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File: :file:`fcidump.irp.f`
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Produce a FCIDUMP file
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.. c:function:: four_idx_transform
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.. code:: text
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subroutine four_idx_transform
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File: :file:`four_idx_transform.irp.f`
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4-index transformation of two-electron integrals from AO to MO integrals
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.. c:function:: molden
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.. code:: text
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subroutine molden
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File: :file:`molden.irp.f`
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Produce a Molden file
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.. c:function:: save_natorb
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.. code:: text
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subroutine save_natorb
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File: :file:`save_natorb.irp.f`
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Save natural MOs into the EZFIO
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.. c:function:: save_ortho_mos
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.. code:: text
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subroutine save_ortho_mos
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File: :file:`save_ortho_mos.irp.f`
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Save orthonormalized MOs in the EZFIO.
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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_integrals
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.. code:: text
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subroutine write_integrals
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File: :file:`write_integrals_erf.irp.f`
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Saves the bielec erf integrals into the EZFIO
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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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