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https://github.com/LCPQ/quantum_package
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114 lines
1.3 KiB
ReStructuredText
114 lines
1.3 KiB
ReStructuredText
.. _fci:
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.. program:: fci
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.. default-role:: option
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===
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fci
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===
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|CIPSI| algorithm in the full configuration interaction space.
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* :command:`fci` performs the |CIPSI| calculation,
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* :command:`pt2` computes the |PT2| contribution using the wave function stored in the |EZFIO|
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database.
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.. seealso::
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The documentation of the :ref:`cipsi` module.
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EZFIO parameters
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----------------
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.. option:: energy
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Calculated Selected |FCI| energy
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.. option:: energy_pt2
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Calculated |FCI| energy + |PT2|
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Providers
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---------
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.. c:var:: nthreads_pt2
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.. code:: text
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integer :: nthreads_pt2
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File: :file:`environment.irp.f`
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Number of threads for Davidson
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Subroutines / functions
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-----------------------
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.. c:function:: fci
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.. code:: text
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subroutine fci
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File: :file:`fci.irp.f`
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Selected Full Configuration Interaction with stochastic selection and PT2.
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.. c:function:: pt2
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.. code:: text
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subroutine pt2
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File: :file:`pt2.irp.f`
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Second order perturbative correction to the wave function contained in the EZFIO directory.
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.. c:function:: run
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.. code:: text
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subroutine run
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File: :file:`pt2.irp.f`
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.. c:function:: save_energy
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.. code:: text
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subroutine save_energy(E,pt2)
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File: :file:`save_energy.irp.f`
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Saves the energy in |EZFIO|.
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