Make all_modules and all_clean compiles in parallel. Added NEEDED_MODULES

README.rst

@@ -1,3 +1,4 @@
+===============
 Quantum package
 ===============
 

scripts/check_dependencies.sh

@@ -25,7 +25,7 @@ fi
 
 if [[ $1 == "-" ]]
 then
-  COMMAND_LINE=$(grep -e "^INCLUDE_DIRS" Makefile 2>/dev/null | cut -d '=' -f 2)
+  COMMAND_LINE=$(cat NEEDED_MODULES)
 else
   COMMAND_LINE=$(unique_list $@)
 fi
@@ -44,7 +44,7 @@ DEPS_LONG=""
 for i in $COMMAND_LINE
 do
   DEPS_LONG+=" $i "
-  DEPS_LONG+=$(grep -e '^INCLUDE_DIRS' ${QPACKAGE_ROOT}/src/${i}/Makefile 2>/dev/null | cut -d '=' -f 2)
+  DEPS_LONG+=$(cat ${QPACKAGE_ROOT}/src/${i}/NEEDED_MODULES)
 done
 
 DEPS=$(unique_list $DEPS_LONG)

scripts/create_Makefile.sh

@@ -11,7 +11,7 @@ DEPS_LONG=""
 for i in $@
 do
   DEPS_LONG+=" $i "
-  DEPS_LONG+=$(grep 'INCLUDE_DIRS' ${QPACKAGE_ROOT}/src/${i}/Makefile 2>/dev/null | cut -d '=' -f 2)
+  DEPS_LONG+=$(cat ${QPACKAGE_ROOT}/src/${i}/NEEDED_MODULES)
 done
 
 DEPS=($(
@@ -21,12 +21,16 @@ do
 done | sort | uniq
 ))
 
+# Create the NEEDED_MODULES file
+cat << EOF > NEEDED_MODULES
+${DEPS[@]}
+EOF
+
 # Create the Makefile
 cat << EOF > Makefile
 default: all
 
-# Define here all other modules on which the current module depends
+NEEDED_MODULES=$(shell cat NEEDED_MODULES)
-INCLUDE_DIRS = ${DEPS[@]}
 
 # Define here all new external source files and objects.Don't forget to prefix the
 # object files with IRPF90_temp/
@@ -38,7 +42,7 @@ include \$(QPACKAGE_ROOT)/src/Makefile.config
 include \$(QPACKAGE_ROOT)/src/Makefile.common
 include irpf90.make
 
-irpf90.make: \$(filter-out IRPF90_temp/%, \$(wildcard */*.irp.f)) \$(wildcard *.irp.f) \$(wildcard *.inc.f) Makefile \$(EZFIO)
+irpf90.make: \$(filter-out IRPF90_temp/%, \$(wildcard */*.irp.f)) \$(wildcard *.irp.f) \$(wildcard *.inc.f) Makefile \$(EZFIO) NEEDED_MODULES
 	\$(IRPF90)
 
 Makefile.depend: Makefile

scripts/create_Makefile_depend.sh

@@ -8,7 +8,7 @@
 
 SRC=""
 OBJ=""
-DEPS=$(grep "INCLUDE_DIRS" Makefile 2>/dev/null | cut -d '=' -f 2) 
+DEPS=$(cat NEEDED_MODULES)
 
 for M in ${DEPS}
 do

scripts/create_module.sh

@@ -7,10 +7,35 @@
 # All remaining aruments are dependencies.
 # Thu Apr  3 01:44:58 CEST 2014
 
+DEBUG=0
+
+# If DEBUG=1, the print debug info.
+function debug()
+{
+  if [[ $DEBUG -eq 1 ]]
+  then
+    function debug()
+    {
+      echo "$@"
+    }
+  else
+    function debug()
+    {
+    }
+  fi
+  debug $@
+}
+
+
+
+
 MODULE=$1
 shift
 DEPS=$@
 
+
+
+
 # Check if module already exists
 if [ -d ${MODULE} ]
 then
@@ -18,11 +43,57 @@ then
   exit 1
 fi
 
+debug "Module does not already exist: OK"
+
+
+# Set up dependencies
+ALL_MODULES=$(cat NEEDED_MODULES)
+
+
+
+if [[ 1 -eq 0 ]] ; then # TODO
+
 # Create module directory and go into it
-mkdir ${MODULE}
+if [[ ! mkdir ${QPACKAGE_ROOT}/src/${MODULE} ]]
-cd ${MODULE}
+then
+  print "Unable to create module directory."
+  exit 1
+fi
+
+if [[ ! -d  ${QPACKAGE_ROOT}/src/${MODULE} ]]
+then
+  print "Something strange happened: the"
+  print  ${QPACKAGE_ROOT}/src/${MODULE} 
+  print "directory was not created."
+  exit 1
+fi
+
+cd ${QPACKAGE_ROOT}/src/${MODULE}
+if [[ ${PWD} != ${QPACKAGE_ROOT}/src/${MODULE} ]]
+then
+  print "Something strange happened: we should be in"
+  print  ${QPACKAGE_ROOT}/src/${MODULE} 
+  print "but we are in"
+  print ${PWD}
+  exit 1
+fi
+
+debug "Module directory is created."
+
+
+fi  # TODO
+
+
+
+
 
 # Create the Makefile
 ${QPACKAGE_ROOT}/create_Makefile.sh
 
 
+# Update module list in main NEEDED_MODULES
+ALL_MODULES+=" ${MODULE}"
+cd ${QPACKAGE_ROOT}/src
+echo ${ALL_MODULES} > NEEDED_MODULES
+debug "Updated NEEDED_MODULES"
+

src/.gitignore

@@ -6,4 +6,4 @@ Makefile.config
 *tags
 *.o
 *.mod
-*/Makefile.depend
+*Makefile.depend

src/AOs/Makefile

@@ -1,7 +1,7 @@
 default: all
 
 # Define here all other modules on which the current module depends
-INCLUDE_DIRS = Ezfio_files Nuclei Utils
+NEEDED_MODULES=$(shell cat NEEDED_MODULES)
 
 # Define here all new external source files and objects.Don't forget to prefix the
 # object files with IRPF90_temp/
@@ -13,7 +13,7 @@ include $(QPACKAGE_ROOT)/src/Makefile.config
 include $(QPACKAGE_ROOT)/src/Makefile.common
 include irpf90.make
 
-irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile $(EZFIO)
+irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile $(EZFIO) NEEDED_MODULES
 	$(IRPF90)
 
 Makefile.depend: Makefile

src/AOs/NEEDED_MODULES

@@ -0,0 +1 @@
+Ezfio_files Nuclei Utils

src/Bitmask/Makefile

@@ -1,7 +1,7 @@
 default: all
 
 # Define here all other modules on which the current module depends
-INCLUDE_DIRS = AOs Electrons Ezfio_files MOs Nuclei Utils
+NEEDED_MODULES=$(shell cat NEEDED_MODULES)
 
 # Define here all new external source files and objects.Don't forget to prefix the
 # object files with IRPF90_temp/
@@ -13,7 +13,7 @@ include $(QPACKAGE_ROOT)/src/Makefile.config
 include $(QPACKAGE_ROOT)/src/Makefile.common
 include irpf90.make
 
-irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile $(EZFIO)
+irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile $(EZFIO) NEEDED_MODULES
 	$(IRPF90)
 
 Makefile.depend: Makefile

src/Bitmask/NEEDED_MODULES

@@ -0,0 +1 @@
+AOs Electrons Ezfio_files MOs Nuclei Utils

src/Electrons/Makefile

@@ -1,7 +1,7 @@
 default: all
 
 # Define here all other modules on which the current module depends
-INCLUDE_DIRS = Ezfio_files
+NEEDED_MODULES=$(shell cat NEEDED_MODULES)
 
 # Define here all new external source files and objects.Don't forget to prefix the
 # object files with IRPF90_temp/
@@ -13,7 +13,7 @@ include $(QPACKAGE_ROOT)/src/Makefile.config
 include $(QPACKAGE_ROOT)/src/Makefile.common
 include irpf90.make
 
-irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile $(EZFIO)
+irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile $(EZFIO) NEEDED_MODULES
 	$(IRPF90)
 
 Makefile.depend: Makefile

src/Electrons/NEEDED_MODULES

@@ -0,0 +1 @@
+Ezfio_files

src/Electrons/README.rst

@@ -0,0 +1,3 @@
+This module contains the data relative to electrons: the number of alpha and beta electrons.
+
+

src/Ezfio_files/Makefile

@@ -1,7 +1,7 @@
 default: all
 
 # Define here all other modules on which the current module depends
-INCLUDE_DIRS = 
+NEEDED_MODULES=$(shell cat NEEDED_MODULES)
 
 # Define here all new external source files and objects.Don't forget to prefix the
 # object files with IRPF90_temp/
@@ -13,7 +13,7 @@ include $(QPACKAGE_ROOT)/src/Makefile.config
 include $(QPACKAGE_ROOT)/src/Makefile.common
 include irpf90.make
 
-irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile $(EZFIO)
+irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile $(EZFIO) NEEDED_MODULES
 	$(IRPF90)
 
 Makefile.depend: Makefile

src/Ezfio_files/get_unit_and_open.irp.f

@@ -1,5 +1,20 @@
 integer function getUnitAndOpen(f,mode)
   implicit none
+
+  BEGIN_DOC
+!  :f:
+!     file name
+!
+!  :mode:
+!     'R' : READ, UNFORMATTED
+!     'W' : WRITE, UNFORMATTED
+!     'r' : READ, FORMATTED
+!     'w' : WRITE, FORMATTED
+!     'a' : APPEND, FORMATTED
+!     'x' : READ/WRITE, FORMATTED
+!
+  END_DOC
+
   character*(*)      :: f
   character*(128)    :: new_f
   integer            :: iunit

src/MOs/Makefile

@@ -1,7 +1,7 @@
 default: all
 
 # Define here all other modules on which the current module depends
-INCLUDE_DIRS = AOs Ezfio_files Nuclei Utils
+NEEDED_MODULES=$(shell cat NEEDED_MODULES)
 
 # Define here all new external source files and objects.Don't forget to prefix the
 # object files with IRPF90_temp/
@@ -13,7 +13,7 @@ include $(QPACKAGE_ROOT)/src/Makefile.config
 include $(QPACKAGE_ROOT)/src/Makefile.common
 include irpf90.make
 
-irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile $(EZFIO)
+irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile $(EZFIO) NEEDED_MODULES
 	$(IRPF90)
 
 Makefile.depend: Makefile

src/MOs/NEEDED_MODULES

@@ -0,0 +1 @@
+AOs Ezfio_files Nuclei Utils

src/MOs/README.rst

@@ -0,0 +1,12 @@
+Modifying MOs
+=============
+
+When modifying MOs, the label of the current MOs should change accordingly by changing the mo_label. For example:
+
+.. code-block::  fortran
+
+  mo_coef = new_mo_coef
+  mo_label = "MyNewLabel"
+  TOUCH mo_coef mo_label
+
+

src/Makefile

@@ -1,23 +1,29 @@
 default: all
-INCLUDE_DIRS = Ezfio_files Nuclei Utils AOs Electrons MonoInts BiInts MOs Output Bitmask
+NEEDED_MODULES=$(shell cat NEEDED_MODULES)
 
-include Makefile.common
+SRC=
-include Makefile.config
+OBJ=
-
-LIB+=$(MKL) 
-
-SRC=BiInts/map_module.f90 Bitmask/bitmasks_module.f90
-OBJ=IRPF90_temp/BiInts/map_module.o IRPF90_temp/Bitmask/bitmasks_module.o
-PYTHON_SCRIPTS=
 
+include Makefile.depend
+include $(QPACKAGE_ROOT)/src/Makefile.config
+include $(QPACKAGE_ROOT)/src/Makefile.common
 include irpf90.make
-all:$(ALL) $(PYTHON_SCRIPTS) 
 
-irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile $(EZFIO)
+all:$(ALL)
+
+irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile $(EZFIO) NEEDED_MODULES
 	$(IRPF90)
 
-all_clean:
+Makefile.depend: Makefile NEEDED_MODULES
-	for i in */ ; do unset INCLUDE_DIRS ; $(MAKE) -C $$i veryclean && $(MAKE) -C $$i clean_links ; done
+	$(QPACKAGE_ROOT)/scripts/create_Makefile_depend.sh
+
+all_clean:
+	@for i in $(NEEDED_MODULES) ; do cd $$i ; make veryclean ; make clean_links ; cd .. ; done
+
+all_modules: $(NEEDED_MODULES)
+
+FORCE:
+
+$(NEEDED_MODULES): FORCE
+	@cd $@ ; unset NEEDED_MODULES INCLUDE_DIRS ; make 
 
-all_modules:
-	for i in */ ; do unset INCLUDE_DIRS ; $(MAKE) -C $$i || exit 1 ; done

src/Makefile.common

@@ -2,11 +2,11 @@ ifndef QPACKAGE_ROOT
 $(error QPACKAGE_ROOT undefined. Run the setup_environment.sh script)
 endif
 
-INCLUDE_DIRS_OK=$(shell X=`$(QPACKAGE_ROOT)/scripts/check_dependencies.sh $(INCLUDE_DIRS)` && echo OK || echo $$X)
+NEEDED_MODULES_OK=$(shell X=`$(QPACKAGE_ROOT)/scripts/check_dependencies.sh $(NEEDED_MODULES)` && echo OK || echo $$X)
-ifneq ($(INCLUDE_DIRS_OK),OK)
+ifneq ($(NEEDED_MODULES_OK),OK)
   $(info ---------------------)
-  $(info Your INCLUDE_DIRS variable is inconsistent. It should be:)
+  $(info Your NEEDED_MODULES file is inconsistent. It should be:)
-  $(info INCLUDE_DIRS = $(INCLUDE_DIRS_OK))
+  $(info $(NEEDED_MODULES))
   $(info ---------------------)
   $(error )
 endif
@@ -31,13 +31,13 @@ $(EZFIO): $(wildcard $(QPACKAGE_ROOT)/src/*.ezfio_config) $(wildcard $(QPACKAGE_
 	@cp $(wildcard $(QPACKAGE_ROOT)/src/*.ezfio_config) $(wildcard $(QPACKAGE_ROOT)/src/*/*.ezfio_config) $(EZFIO_DIR)/config 
 	@cd $(EZFIO_DIR) ; export FC="$(FC)" ; export FCFLAGS="$(FCFLAGS)" ; export IRPF90="$(IRPF90)" ; $(MAKE) ; $(MAKE) Python
 
-INCLUDE_DIRS+=include
+INCLUDE_DIRS=$(NEEDED_MODULES) include
 
 
 ifneq ($(PWD),$(QPACKAGE_ROOT)/src)
 $(shell $(QPACKAGE_ROOT)/scripts/prepare_module.sh $(INCLUDE_DIRS))
 clean_links:
-	rm $(INCLUDE_DIRS) $$(basename $$PWD)
+	rm -f $(INCLUDE_DIRS) $$(basename $$PWD)
 else
 clean_links:
 endif

src/NEEDED_MODULES

@@ -0,0 +1 @@
+AOs  Bitmask  Electrons  Ezfio_files  MOs  Nuclei  Output  Utils 

src/Nuclei/Makefile

@@ -1,7 +1,7 @@
 default: all
 
 # Define here all other modules on which the current module depends
-INCLUDE_DIRS = Ezfio_files Utils
+NEEDED_MODULES=$(shell cat NEEDED_MODULES)
 
 # Define here all new external source files and objects.Don't forget to prefix the
 # object files with IRPF90_temp/
@@ -13,7 +13,7 @@ include $(QPACKAGE_ROOT)/src/Makefile.config
 include $(QPACKAGE_ROOT)/src/Makefile.common
 include irpf90.make
 
-irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile $(EZFIO)
+irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile $(EZFIO) NEEDED_MODULES 
 	$(IRPF90)
 
 Makefile.depend: Makefile

src/Nuclei/NEEDED_MODULES

@@ -0,0 +1 @@
+Ezfio_files Utils

src/Output/Makefile

@@ -1,7 +1,7 @@
 default: all
 
 # Define here all other modules on which the current module depends
-INCLUDE_DIRS = 
+NEEDED_MODULES=$(shell cat NEEDED_MODULES)
 
 # Define here all new external source files and objects.Don't forget to prefix the
 # object files with IRPF90_temp/
@@ -13,7 +13,7 @@ include $(QPACKAGE_ROOT)/src/Makefile.config
 include $(QPACKAGE_ROOT)/src/Makefile.common
 include irpf90.make
 
-irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile $(EZFIO)
+irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile $(EZFIO) NEEDED_MODULES
 	$(IRPF90)
 
 Makefile.depend: Makefile

src/Output/NEEDED_MODULES

@@ -0,0 +1 @@
+ 

src/README.rst

@@ -0,0 +1,105 @@
+======================
+Programming guidelines
+======================
+
+Each module (directory) contains the following:
+
+* A ``README.rst`` file to document the current module.
+* An ``ASSUMPTIONS.rst`` file. This file should document all the implicit
+  assumptions used in the module. For example, if the atomic orbitals are
+  assumed to be normalized, this should be mentioned in the
+  ``AOs/ASSUMPTIONS.rst`` file.
+* A ``NEEDED_MODULES`` file which contains the list of modules on which the
+  current module depends
+* A set of ``.irp.f`` files containing provider, subroutines and functions
+* A ``tests`` directory that should contain the test programs of the module
+  (see testing section)
+* A ``Makefile`` that should compile
+* Optionally some ``*.ezfio_config`` configuration files for the EZFIO
+  library
+
+A new module may be created by invoking the ``create_module.sh`` script.
+
+Every subroutine, function or provider should be documented using the
+BEGIN_DOC ... END_DOC block. The documentation should be written in
+ReStructured Text format to enable the automatic generation of the Sphinx
+documentation.
+
+When the current module depends on other modules, the list of modules should
+be added in the Makefile in the ``INCLUDE_DIRS`` variable.
+
+
+Creating a new module
+=====================
+
+Every new module should be created using the interactive ``create_module.sh``
+script located in the ``${QPACKAGE_ROOT}/scripts`` directory. This will create
+all the required files with correct templates.
+
+
+Makefiles
+=========
+
+Use the structure of Makefiles provided by the ``create_module.sh`` script. If
+you need to re-create the Makefile, you can use the ``create_Makefile.sh``
+script in the current module directory.
+
+If you need to add some Fortran or C files that should not be tracked by IRPF90,
+you have to add them manually to the Makefile in the ``SRC`` variable.
+You also need to add the corresponding ``*.o`` file prefixed by ``IRPF90_temp/``.
+For example
+
+.. code-block:: Makefile
+
+  SRC=map_module.f90
+  OBJ=IRPF90_temp/map_module.o
+
+
+
+Testing
+=======
+
+Each module contains a ``tests/`` directory which contains the test script.
+Each module should be tested by running::
+
+  make test
+
+Before merging into the master branch, the module should pass **all** the tests.
+This enables the possibility to use ``git bisect`` to quickly find bugs.
+
+
+Input data
+==========
+
+Every program is supposed to use an EZFIO database containing all the
+persistent data. This database can be modified in using the generated Fortran
+functions or the generated Python module.
+
+The definition of the data needed by the module should be put in the
+``*.ezfio_config`` file.
+
+Input data can also be read from the standard input to enable the use of
+a program with a pipe, but the read statements should be present **only** in
+the main program.
+
+
+Output data
+===========
+
+Print to stdout statements should only appear in programs, not in providers,
+subroutines or functions. This enables the possibility easily use the programs
+with pipes.
+
+To print, you should write in an output file provided by the ``Output``
+module.
+
+
+Creating a shell script
+=======================
+
+Shell scripts should be located in the ``${QPACKAGE_ROOT}/scripts`` directory.
+Relative paths should be avoided as much as possible, and the result of commands
+should be always checked. For example, when creating a directory the existence
+of the directory has to be checked.
+
+

src/Utils/Makefile

@@ -1,7 +1,7 @@
 default: all
 
 # Define here all other modules on which the current module depends
-INCLUDE_DIRS = 
+NEEDED_MODULES=$(shell cat NEEDED_MODULES)
 
 # Define here all new external source files and objects.Don't forget to prefix the
 # object files with IRPF90_temp/
@@ -13,7 +13,7 @@ include $(QPACKAGE_ROOT)/src/Makefile.config
 include $(QPACKAGE_ROOT)/src/Makefile.common
 include irpf90.make
 
-irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile $(EZFIO)
+irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile $(EZFIO) NEEDED_MODULES
 	$(IRPF90)
 
 Makefile.depend: Makefile

src/Utils/NEEDED_MODULES

@@ -0,0 +1 @@
+ 

src/coding_rules.rst

@@ -1,77 +0,0 @@
-======================
-Programming guidelines
-======================
-
-Each module (directory) contains the following:
-
-* A :file:`README.rst` file to document the current module.
-* An :file:`ASSUMPTIONS.rst` file. This file should document all the implicit
-  assumptions used in the module. For example, if the atomic orbitals are
-  assumed to be normalized, this should be mentioned in the
-  :file:`AOs/ASSUMPTIONS.rst` file.
-* A set of :file:`.irp.f` files containing provider, subroutines and functions
-* A :file:`tests` directory that should contain the test programs of the module
-  (see testing section)
-* A :file:`Makefile` that should compile
-* Optionally some :file:`*.ezfio_config` configuration files for the EZFIO
-  library
-
-A new module may be created by invoking the :file:`create_module.sh` script.
-
-Every subroutine, function or provider should be documented using the
-BEGIN_DOC ... END_DOC block. The documentation should be written in
-ReStructured Text format to enable the automatic generation of the Sphinx
-documentation.
-
-
-Testing
-=======
-
-Each module contains a :file:`tests` directory which contains the test script.
-Each module should be tested by running::
-
-  make test
-
-Before merging into the master branch, the module should pass **all** the tests.
-This enables the possibility tu use :command:`git bisect` to quickly find bugs.
-
-
-Input data
-==========
-
-Every program is supposed to use an EZFIO database containing all the
-persistent data. This database can be modified in using the generated Fortran
-functions or the generated Python module.
-
-The definition of the data needed by the module should be put in the
-:file:`*.ezfio_config` file.
-
-Input data can also be read from the standard input to enable the use of
-a program with a pipe, but the read statements should be present **only** in
-the main program.
-
-
-Output data
-===========
-
- Print to stdout statements should only appear in programs, not in providers,
-subroutines or functions. This enables the possibility easily use the programs
-with pipes.
-
-To print, you should write in an output file provided by the :file:`Output`
-module.
-
-
-
-Modifying MOs
-=============
-
-When modifying MOs, the label of the current MOs should change accordingly by changing the mo_label. For example:
-
-.. code-block::  fortran
-
-  mo_coef = new_mo_coef
-  mo_label = "MyNewLabel"
-  TOUCH mo_coef mo_label
-
-