Re add EZFIO_file/README.rst

scripts/compilation/qp_create_ninja.py

@@ -19,7 +19,10 @@ try:
     from read_compilation_cfg import get_compilation_option
     from docopt import docopt
 except ImportError:
-    f = os.path.realpath(os.path.join(os.path.dirname(__file__),"..","..","quantum_package.rc"))
+    f = os.path.realpath(os.path.join(os.path.dirname(__file__),
+                                      "..",
+                                      "..",
+                                      "quantum_package.rc"))
     print """
 Error:
  source %s

src/Ezfio_files/README.rst

@@ -0,0 +1,140 @@
+==================
+Ezfio_files Module
+==================
+
+This modules essentially contains the name of the EZFIO directory in the
+``ezfio_filename`` variable. This is read as the first argument of the
+command-line, or as the ``QP_INPUT`` environment variable.
+Documentation
+=============
+
+.. Do not edit this section. It was auto-generated from the
+.. by the `update_README.py` script.
+
+`ezfio_filename <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/ezfio.irp.f#L1>`_
+  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.
+
+
+`getunitandopen <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/get_unit_and_open.irp.f#L1>`_
+  :f:
+  file name
+  .br
+  :mode:
+  'R' : READ, UNFORMATTED
+  'W' : WRITE, UNFORMATTED
+  'r' : READ, FORMATTED
+  'w' : WRITE, FORMATTED
+  'a' : APPEND, FORMATTED
+  'x' : READ/WRITE, FORMATTED
+  .br
+
+
+`output_ao_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L1>`_
+  Output file for AO_Basis
+
+
+`output_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L21>`_
+  Output file for Bitmask
+
+
+`output_casino <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L41>`_
+  Output file for Casino
+
+
+`output_cpu_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L2>`_
+  Initial CPU and wall times when printing in the output files
+
+
+`output_determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L61>`_
+  Output file for Determinants
+
+
+`output_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L81>`_
+  Output file for Electrons
+
+
+`output_ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L101>`_
+  Output file for Ezfio_files
+
+
+`output_full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L121>`_
+  Output file for Full_CI
+
+
+`output_generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L141>`_
+  Output file for Generators_full
+
+
+`output_hartree_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L161>`_
+  Output file for Hartree_Fock
+
+
+`output_integrals_bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L181>`_
+  Output file for Integrals_Bielec
+
+
+`output_integrals_monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L201>`_
+  Output file for Integrals_Monoelec
+
+
+`output_loc_cele <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L221>`_
+  Output file for loc_cele
+
+
+`output_mo_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L241>`_
+  Output file for MO_Basis
+
+
+`output_moguess <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L261>`_
+  Output file for MOGuess
+
+
+`output_molden <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L281>`_
+  Output file for Molden
+
+
+`output_nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L301>`_
+  Output file for Nuclei
+
+
+`output_perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L321>`_
+  Output file for Perturbation
+
+
+`output_properties <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L341>`_
+  Output file for Properties
+
+
+`output_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L361>`_
+  Output file for Pseudo
+
+
+`output_selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L381>`_
+  Output file for Selectors_full
+
+
+`output_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L401>`_
+  Output file for Utils
+
+
+`output_wall_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L1>`_
+  Initial CPU and wall times when printing in the output files
+
+
+`write_bool <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L88>`_
+  Write an logical value in output
+
+
+`write_double <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L58>`_
+  Write a double precision value in output
+
+
+`write_int <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L73>`_
+  Write an integer value in output
+
+
+`write_time <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L42>`_
+  Write a time stamp in the output for chronological reconstruction
+
+