mirror of
https://github.com/LCPQ/quantum_package
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152 lines
2.3 KiB
ReStructuredText
152 lines
2.3 KiB
ReStructuredText
.. _ezfio_files:
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.. program:: ezfio_files
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.. default-role:: option
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===========
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ezfio_files
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===========
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This modules essentially contains the name of the |EZFIO| directory in the
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:c:data:`ezfio_filename` variable. This is read as the first argument of the
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command-line, or as the :envvar:`QP_INPUT` environment variable.
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Providers
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---------
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.. c:var:: ezfio_filename
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.. code:: text
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character*(128) :: ezfio_filename
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File: :file:`ezfio.irp.f`
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Name of EZFIO file. It is obtained from the QPACKAGE_INPUT environment variable if it is set, or as the 1st argument of the command line.
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.. c:var:: ezfio_work_dir
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.. code:: text
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character*(128) :: ezfio_work_dir
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File: :file:`ezfio.irp.f`
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EZFIO/work/
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.. c:var:: output_cpu_time_0
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.. code:: text
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double precision :: output_wall_time_0
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double precision :: output_cpu_time_0
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File: :file:`output.irp.f`
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Initial CPU and wall times when printing in the output files
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.. c:var:: output_wall_time_0
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.. code:: text
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double precision :: output_wall_time_0
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double precision :: output_cpu_time_0
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File: :file:`output.irp.f`
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Initial CPU and wall times when printing in the output files
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Subroutines / functions
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-----------------------
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.. c:function:: getunitandopen
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.. code:: text
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integer function getUnitAndOpen(f,mode)
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File: :file:`get_unit_and_open.irp.f`
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:f: file name
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:mode: 'R' : READ, UNFORMATTED 'W' : WRITE, UNFORMATTED 'r' : READ, FORMATTED 'w' : WRITE, FORMATTED 'a' : APPEND, FORMATTED 'x' : READ/WRITE, FORMATTED
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.. c:function:: write_bool
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.. code:: text
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subroutine write_bool(iunit,value,label)
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File: :file:`output.irp.f`
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Write an logical value in output
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.. c:function:: write_double
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.. code:: text
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subroutine write_double(iunit,value,label)
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File: :file:`output.irp.f`
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Write a double precision value in output
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.. c:function:: write_int
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.. code:: text
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subroutine write_int(iunit,value,label)
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File: :file:`output.irp.f`
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Write an integer value in output
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.. c:function:: write_time
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.. code:: text
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subroutine write_time(iunit)
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File: :file:`output.irp.f`
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Write a time stamp in the output for chronological reconstruction
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