mirror of
https://github.com/LCPQ/quantum_package
synced 2024-10-20 06:48:20 +02:00
150 lines
2.3 KiB
ReStructuredText
150 lines
2.3 KiB
ReStructuredText
.. _ezfio_files:
|
|
|
|
.. program:: ezfio_files
|
|
|
|
.. default-role:: option
|
|
|
|
===========
|
|
Ezfio_files
|
|
===========
|
|
|
|
This modules essentially contains the name of the |EZFIO| directory in the
|
|
:c:data:`ezfio_filename` variable. This is read as the first argument of the
|
|
command-line, or as the :envvar:`QP_INPUT` environment variable.
|
|
|
|
|
|
|
|
|
|
Providers
|
|
---------
|
|
|
|
|
|
.. c:var:: ezfio_filename
|
|
|
|
.. code:: text
|
|
|
|
character*(128) :: ezfio_filename
|
|
|
|
File: :file:`ezfio.irp.f`
|
|
|
|
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.
|
|
|
|
|
|
|
|
|
|
.. c:var:: ezfio_work_dir
|
|
|
|
.. code:: text
|
|
|
|
character*(128) :: ezfio_work_dir
|
|
|
|
File: :file:`ezfio.irp.f`
|
|
|
|
EZFIO/work/
|
|
|
|
|
|
|
|
|
|
.. c:var:: output_cpu_time_0
|
|
|
|
.. code:: text
|
|
|
|
double precision :: output_wall_time_0
|
|
double precision :: output_cpu_time_0
|
|
|
|
File: :file:`output.irp.f`
|
|
|
|
Initial CPU and wall times when printing in the output files
|
|
|
|
|
|
|
|
|
|
.. c:var:: output_wall_time_0
|
|
|
|
.. code:: text
|
|
|
|
double precision :: output_wall_time_0
|
|
double precision :: output_cpu_time_0
|
|
|
|
File: :file:`output.irp.f`
|
|
|
|
Initial CPU and wall times when printing in the output files
|
|
|
|
|
|
|
|
|
|
Subroutines / functions
|
|
-----------------------
|
|
|
|
|
|
|
|
.. c:function:: getunitandopen
|
|
|
|
.. code:: text
|
|
|
|
integer function getUnitAndOpen(f,mode)
|
|
|
|
File: :file:`get_unit_and_open.irp.f`
|
|
|
|
:f: file name
|
|
:mode: 'R' : READ, UNFORMATTED 'W' : WRITE, UNFORMATTED 'r' : READ, FORMATTED 'w' : WRITE, FORMATTED 'a' : APPEND, FORMATTED 'x' : READ/WRITE, FORMATTED
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. c:function:: write_bool
|
|
|
|
.. code:: text
|
|
|
|
subroutine write_bool(iunit,value,label)
|
|
|
|
File: :file:`output.irp.f`
|
|
|
|
Write an logical value in output
|
|
|
|
|
|
|
|
|
|
|
|
.. c:function:: write_double
|
|
|
|
.. code:: text
|
|
|
|
subroutine write_double(iunit,value,label)
|
|
|
|
File: :file:`output.irp.f`
|
|
|
|
Write a double precision value in output
|
|
|
|
|
|
|
|
|
|
|
|
.. c:function:: write_int
|
|
|
|
.. code:: text
|
|
|
|
subroutine write_int(iunit,value,label)
|
|
|
|
File: :file:`output.irp.f`
|
|
|
|
Write an integer value in output
|
|
|
|
|
|
|
|
|
|
|
|
.. c:function:: write_time
|
|
|
|
.. code:: text
|
|
|
|
subroutine write_time(iunit)
|
|
|
|
File: :file:`output.irp.f`
|
|
|
|
Write a time stamp in the output for chronological reconstruction
|
|
|
|
|