Updated documentation

docs/source/programming.rst

@@ -5,6 +5,10 @@ To program in the Quantum Package, it is required that you are familiar with
 the `IRPF90`_ code generator. A gitbook can be found `here <http://scemama.gitbooks.io/irpf90>`_.
 
 
+.. interface AOs / MOs => resultsFile
+.. interface integrals => AO / MO
+.. interface integrals MO => FCIDUMP
+.. TODO : molden module in resultsFile
 
 .. include:: work.rst
 

docs/source/users_guide.rst

@@ -47,6 +47,54 @@ obtained from the local database of the Quantum Package.
 The same rules apply for pseudopotentials.
 
 
+qp_convert_output_to_ezfio.py
+-----------------------------
+
+Usage ::
+
+    qp_convert_output_to_ezfio.py FILE.out [-o EZFIO_DIRECTORY]
+
+This Python script uses the `resultsFile`_ Python library to gather the geometry,
+AOs and MOs from output files of GAMESS and Gaussian and create an EZFIO firectory
+with this information. Some constraints are necessary in the output file : the run
+needs to be a single point HF, DFT or CASSCF.
+
+The following keywords are necessary for Gaussian ::
+
+   GFPRINT pop=Full 
+
+
+
+
+
+qp_edit
+-------
+
+Usage ::
+
+    qp_edit EZFIO_DIRECTORY
+
+
+Flags ::
+
+    [-c]           Checks the input data
+    [-ndet int]    Truncate the wavefunction to the target number of determinants
+    [-state int]   Pick the state as a new wavefunction.
+    [-help]        print this help text and exit
+                   (alias: -?)
+
+This command reads the content of the EZFIO directory and creates a temporary
+file containing the data. The data is presented as a ReStructured Text (rst)
+document, where each section corresponds to the corresponding Quantum Package
+module.
+The content of the file can be modified to change the input parameters. When
+the text editor is closed, the updated data is saved into the EZFIO directory.
+
+When the wave function is too large (more than 10 000 determinants), the
+determinants are not displayed.
+
+
+
 qp_set_mo_class
 ---------------
 
@@ -143,6 +191,7 @@ The MOs will be replaced, so the two-electron integrals and the wave function ar
 
 
 .. _EZFIO: http://gitlab.com/scemama/EZFIO
+.. _resultsFile: http://gitlab.com/scemama/resultsFile