Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev

2020-03-18 16:43:44 +01:00 · 2020-03-18 16:43:44 +01:00 · 95bf96feb9
parent 646e49a818 be3aa1af71
commit 95bf96feb9
61 changed files with 794 additions and 1810 deletions
--- a/INSTALL.rst
+++ b/INSTALL.rst
@ -25,8 +25,8 @@ sets all the environment variables required for the normal operation of the
 Running this script will also tell you which external dependencies are missing
 and need to be installed.

-When all dependencies have been installed, ( the :command:`configure` will tell you) 
-source the :file:`quantum_package.rc` in order to load all environment variables and compile the |QP|. 
+When all dependencies have been installed, ( the :command:`configure` will tell you)
+source the :file:`quantum_package.rc` in order to load all environment variables and compile the |QP|.


 Requirements
@ -36,7 +36,7 @@ Requirements
 - Fortran compiler : GNU Fortran, Intel Fortran or IBM XL Fortran
 - `GNU make`_
 - `Autoconf`_
- `Python`_ > 2.6
+- `Python`_ > 3.0
 - |IRPF90| : Fortran code generator
 - |EZFIO| : Easy Fortran Input/Output library generator
 - |BLAS| and |LAPACK|
@ -44,7 +44,7 @@ Requirements
 - `GNU Patch`_
 - |ZeroMQ| : networking library
 - `GMP <https://gmplib.org/>`_ : Gnu Multiple Precision Arithmetic Library
- |OCaml| compiler with |OPAM| package manager 
+- |OCaml| compiler with |OPAM| package manager
 - `Bubblewrap <https://github.com/projectatomic/bubblewrap>`_ : Sandboxing tool required by Opam
 - `libcap <https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git>`_ : POSIX capabilities required by Bubblewrap
 - |Ninja| : a parallel build system
@ -74,29 +74,29 @@ Help for installing external dependencies
 Using the :command:`configure` executable
 -----------------------------------------

-The :command:`configure` executable can help you in installing the minimal dependencies you will need to compile the |QP|. 
-The command is to be used as follows: 
+The :command:`configure` executable can help you in installing the minimal dependencies you will need to compile the |QP|.
+The command is to be used as follows:

 .. code:: bash

   ./configure --install <package>

-The following packages are supported by the :command:`configure` installer: 
+The following packages are supported by the :command:`configure` installer:

-* ninja 
-* irpf90 
-* zeromq 
+* ninja
+* irpf90
+* zeromq
 * f77zmq
 * gmp
 * libcap
 * bwrap
 * ocaml  ( :math:`\approx` 10 minutes)
-* ezfio 
-* docopt 
-* resultsFile 
+* ezfio
+* docopt
+* resultsFile
 * bats

-Example: 
+Example:

 .. code:: bash

@ -115,7 +115,7 @@ Example:
 If the :command:`configure` executable fails to install a specific dependency
 -----------------------------------------------------------------------------

-If the :command:`configure` executable does not succeed to install a specific dependency, 
+If the :command:`configure` executable does not succeed to install a specific dependency,
 there are some proposition of how to download and install the minimal dependencies to compile and use the |QP|.


@ -140,7 +140,7 @@ IRPF90
 ------

 *IRPF90* is a Fortran code generator for programming using the Implicit Reference
-to Parameters (IRP) method. 
+to Parameters (IRP) method.

 * Download the latest version of IRPF90
  here : `<https://gitlab.com/scemama/irpf90/-/archive/v1.7.2/irpf90-v1.7.2.tar.gz>`_ and move
@ -312,26 +312,26 @@ OCaml
  `<https://raw.githubusercontent.com/ocaml/opam/master/shell/install.sh>`_
  and move it in the :file:`${QP_ROOT}/external` directory

-* If you use OCaml only with the |qp|, you can install the OPAM directory 
+* If you use OCaml only with the |qp|, you can install the OPAM directory
  containing the compiler and all the installed libraries in the
  :file:`${QP_ROOT}/external` directory as

  .. code:: bash
-       
+
     export OPAMROOT=${QP_ROOT}/external/opam


 * Run the installer

  .. code:: bash
-       
+
     echo ${QP_ROOT}/bin
     ${QP_ROOT}/external/opam_installer.sh --no-backup --fresh

  The :command:`opam` command can be installed in the :file:`${QP_ROOT}/bin`
  directory. To do this, take the output of ``echo ${QP_ROOT}/bin`` and
  use it as an answer to where :command:`opam` should be installed.
-  
+

 * Install the OCaml compiler

@ -370,11 +370,11 @@ Docopt

 *Docopt* is a Python package defining a command-line interface description language.

-If you have *pip* for Python2, you can do 
+If you have *pip* for Python3, you can do

 .. code:: bash

-   pip2 install --user docopt
+   python3 -m pip install --user docopt

 Otherwise,

--- a/969
+++ b/969
--- a/bin/qp_basis
+++ b/bin/qp_basis
@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
 # -*- coding: utf-8 -*-

 """
@ -12,7 +12,7 @@ Usage:

 """

-from __future__ import print_function
+
 import sys
 import os
 import subprocess
--- a/bin/qp_convert_output_to_ezfio
+++ b/bin/qp_convert_output_to_ezfio
@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
 """
 convert output of GAMESS/GAU$$IAN to ezfio

@ -22,7 +22,7 @@ try:
    QP_ROOT = os.environ["QP_ROOT"]
    QP_EZFIO = os.environ["QP_EZFIO"]
 except KeyError:
-    print "Error: QP_ROOT environment variable not found."
+    print("Error: QP_ROOT environment variable not found.")
    sys.exit(1)
 else:
    sys.path = [QP_EZFIO + "/Python",
@ -30,10 +30,11 @@ else:
                QP_ROOT + "/install",
                QP_ROOT + "/scripts"] + sys.path

+from resultsFile import *
 try:
    from resultsFile import *
 except:
-    print "Error: resultsFile Python library not installed"
+    print("Error: resultsFile Python library not installed")
    sys.exit(1)


@ -48,17 +49,17 @@ def write_ezfio(res, filename):
    # |_ |  _   _ _|_ ._ _  ._   _
    # |_ | (/_ (_  |_ | (_) | | _>
    #
-    print "Electrons\t...\t",
+    print("Electrons\t...\t", end=' ')
    ezfio.set_electrons_elec_alpha_num(res.num_alpha)
    ezfio.set_electrons_elec_beta_num(res.num_beta)
-    print "OK"
+    print("OK")

    #
    # |\ |      _ |  _  o
    # | \| |_| (_ | (/_ |
    #

-    print "Nuclei\t\t...\t",
+    print("Nuclei\t\t...\t", end=' ')
    # ~#~#~#~ #
    # I n i t #
    # ~#~#~#~ #
@ -93,24 +94,23 @@ def write_ezfio(res, filename):

    # Transformt H1 into H
    import re
-    p = re.compile(ur'(\d*)$')
+    p = re.compile(r'(\d*)$')
    label = [p.sub("", x.name).capitalize() for x in res.geometry]
    ezfio.set_nuclei_nucl_label(label)

    ezfio.set_nuclei_nucl_coord(coord_x + coord_y + coord_z)
-    print "OK"
+    print("OK")

    #                 _
    #   /\   _   _   |_)  _.  _ o  _
    #  /--\ (_) _>   |_) (_| _> | _>
    #

-    print "AOS\t\t...\t",
+    print("AOS\t\t...\t", end=' ')
    # ~#~#~#~ #
    # I n i t #
    # ~#~#~#~ #

-    import string
    at = []
    num_prim = []
    power_x = []
@ -131,9 +131,9 @@ def write_ezfio(res, filename):
                at.append(i + 1)
        num_prim.append(len(b.prim))
        s = b.sym
-        power_x.append(string.count(s, "x"))
-        power_y.append(string.count(s, "y"))
-        power_z.append(string.count(s, "z"))
+        power_x.append(str.count(s, "x"))
+        power_y.append(str.count(s, "y"))
+        power_z.append(str.count(s, "z"))
        coefficient.append(b.coef)
        exponent.append([p.expo for p in b.prim])

@ -175,14 +175,14 @@ def write_ezfio(res, filename):
    ezfio.set_ao_basis_ao_expo(expo)
    ezfio.set_ao_basis_ao_basis("Read by resultsFile")

-    print "OK"
+    print("OK")

    #                _
    # |\/|  _   _   |_)  _.  _ o  _
    # |  | (_) _>   |_) (_| _> | _>
    #

-    print "MOS\t\t...\t",
+    print("MOS\t\t...\t", end=' ')
    # ~#~#~#~ #
    # I n i t #
    # ~#~#~#~ #
@ -205,9 +205,9 @@ def write_ezfio(res, filename):
        virtual = []
        active = [(allMOs[i].eigenvalue, i) for i in range(len(allMOs))]

-    closed = map(lambda x: x[1], closed)
-    active = map(lambda x: x[1], active)
-    virtual = map(lambda x: x[1], virtual)
+    closed = [x[1] for x in closed]
+    active = [x[1] for x in active]
+    virtual = [x[1] for x in virtual]
    MOindices = closed + active + virtual

    MOs = []
@ -223,7 +223,7 @@ def write_ezfio(res, filename):
        MOmap[i] = MOindices.index(i)

    energies = []
-    for i in xrange(mo_num):
+    for i in range(mo_num):
        energies.append(MOs[i].eigenvalue)

    if res.occ_num is not None:
@ -237,11 +237,11 @@ def write_ezfio(res, filename):
    MoMatrix = []
    sym0 = [i.sym for i in res.mo_sets[MO_type]]
    sym = [i.sym for i in res.mo_sets[MO_type]]
-    for i in xrange(len(sym)):
+    for i in range(len(sym)):
        sym[MOmap[i]] = sym0[i]

    MoMatrix = []
-    for i in xrange(len(MOs)):
+    for i in range(len(MOs)):
        m = MOs[i]
        for coef in m.vector:
            MoMatrix.append(coef)
@ -256,10 +256,10 @@ def write_ezfio(res, filename):
    ezfio.set_mo_basis_mo_num(mo_num)
    ezfio.set_mo_basis_mo_occ(OccNum)
    ezfio.set_mo_basis_mo_coef(MoMatrix)
-    print "OK"
+    print("OK")


-    print "Pseudos\t\t...\t",
+    print("Pseudos\t\t...\t", end=' ')
    try:
        lmax = 0
        nucl_charge_remove = []
@ -327,7 +327,7 @@ def write_ezfio(res, filename):
    else:
        ezfio.set_pseudo_do_pseudo(True)

-    print "OK"
+    print("OK")



@ -354,15 +354,15 @@ if __name__ == '__main__':
    except:
        raise
    else:
-        print FILE, 'recognized as', str(RES_FILE).split('.')[-1].split()[0]
+        print(FILE, 'recognized as', str(RES_FILE).split('.')[-1].split()[0])

    write_ezfio(RES_FILE, EZFIO_FILE)
    sys.stdout.flush()
    if os.system("qp_run save_ortho_mos "+EZFIO_FILE) != 0:
-        print """Warning: You need to run
+        print("""Warning: You need to run

         qp run save_ortho_mos

 to be sure your MOs will be orthogonal, which is not the case when
-the MOs are read from output files (not enough precision in output)."""
+the MOs are read from output files (not enough precision in output).""")

--- a/bin/qp_name
+++ b/bin/qp_name
@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3

 """
 Displays the names of all the files in which the provider/subroutine/function
@ -30,7 +30,7 @@ try:
    from docopt import docopt
    from qp_path import QP_SRC, QP_ROOT
 except ImportError:
-    print "source .quantum_package.rc"
+    print("source .quantum_package.rc")
    raise


@ -38,7 +38,7 @@ def main(arguments):
    """Main function"""

    # Check that name exist in */IRPF90_man
-    print "Checking that name exists..."
+    print("Checking that name exists...")
    all_modules = os.listdir(QP_SRC)

    f = arguments["<name>"]+".l"
@ -52,21 +52,21 @@ def main(arguments):
        if found: break

    if not found:
-        print "Error:"
-        print "The variable/subroutine/function \""+arguments["<name>"] \
-        + "\" was not found in the sources."
-        print "Did you compile the code at the root?"
-        print "Continue? [y/N]  ",
+        print("Error:")
+        print("The variable/subroutine/function \""+arguments["<name>"] \
+        + "\" was not found in the sources.")
+        print("Did you compile the code at the root?")
+        print("Continue? [y/N]  ", end=' ')
        cont = sys.stdin.read(1).strip() in ["y", "Y"]
        if not cont:
-            print "Aborted"
+            print("Aborted")
            sys.exit(1)

    # Now search in all the files
    if arguments["--rename"]:
-        print "Replacing..."
+        print("Replacing...")
    else:
-        print "Searching..."
+        print("Searching...")

    name = re.compile(r"\b"+arguments["<name>"]+r"\b", re.IGNORECASE)

@ -84,15 +84,15 @@ def main(arguments):
            with open(filename, "r") as f:
                f_in = f.read()
            if name.search(f_in):
-                print filename
+                print(filename)
                if arguments["--rename"]:
                    f_new = name.sub(arguments["--rename"], f_in)
                    with open(filename, "w") as f:
                        f.write(f_new)

-    print "Done"
+    print("Done")
    with open(os.path.join(QP_ROOT, "REPLACE"), 'a') as f:
-        print >>f, "qp_name "+" ".join(sys.argv[1:])
+        print("qp_name "+" ".join(sys.argv[1:]), file=f)



--- a/bin/qp_plugins
+++ b/bin/qp_plugins
@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
 # -*- coding: utf-8 -*-
 """
 Usage:
@ -43,9 +43,9 @@ try:
    from module_handler import get_l_module_descendant
    from qp_path import QP_SRC, QP_PLUGINS, QP_DATA, QP_ROOT
 except ImportError:
-    print "Please check if you have sourced the ${QP_ROOT}/quantum_package.rc"
-    print "(`source ${QP_ROOT}/quantum_package.rc`)"
-    print sys.exit(1)
+    print("Please check if you have sourced the ${QP_ROOT}/quantum_package.rc")
+    print("(`source ${QP_ROOT}/quantum_package.rc`)")
+    print(sys.exit(1))


 def save_new_module(path, l_child):
@ -58,7 +58,7 @@ def save_new_module(path, l_child):
    try:
        os.makedirs(path)
    except OSError:
-        print "The module ({0}) already exists...".format(path)
+        print("The module ({0}) already exists...".format(path))
        sys.exit(1)

    with open(os.path.join(path, "NEED"), "w") as f:
@ -105,7 +105,7 @@ def main(arguments):
    if arguments["list"]:
        if arguments["--repositories"]:
            for repo in get_repositories():
-                print repo
+                print(repo)

        else:
            # Search in QP_PLUGINS all directories with a NEED file
@ -121,7 +121,7 @@ def main(arguments):
            for (x, y) in l_tmp:
                d_tmp[x] = y
                repo_of_plugin[y] = x.replace(QP_PLUGINS+'/','')
-            l_repository = d_tmp.keys()
+            l_repository = list(d_tmp.keys())
            if l_repository == []:
               l_result = []
            else:
@ -142,7 +142,7 @@ def main(arguments):
                l_result = [f for f in l_plugins if f not in l_installed]

            for module in sorted(l_result):
-                print "%-30s %-30s"%(module, repo_of_plugin[module])
+                print("%-30s %-30s"%(module, repo_of_plugin[module]))


    if arguments["create"]:
@ -159,29 +159,29 @@ def main(arguments):

        path = os.path.join(QP_PLUGINS, repository, name)

-        print "Created plugin:"
-        print path, '\n'
+        print("Created plugin:")
+        print(path, '\n')

        for children in l_children:
            if children not in m_instance.dict_descendant:
-                print "Error: {0} is not a valid module.".format(children)
+                print("Error: {0} is not a valid module.".format(children))
                sys.exit(1)

-        print "Needed modules:"
-        print l_children, '\n'
+        print("Needed modules:")
+        print(l_children, '\n')

-        print "This corresponds to using the following modules:"
-        print l_children + m_instance.l_descendant_unique(l_children), '\n'
+        print("This corresponds to using the following modules:")
+        print(l_children + m_instance.l_descendant_unique(l_children), '\n')

-        print "Which is reduced to:"
+        print("Which is reduced to:")
        l_child_reduce = m_instance.l_reduce_tree(l_children)
-        print l_child_reduce, '\n'
+        print(l_child_reduce, '\n')

-        print "Installation",
+        print("Installation", end=' ')
        save_new_module(path, l_child_reduce)

-        print "    [ OK ]"
-        print ""
+        print("    [ OK ]")
+        print("")
        arguments["create"] = False
        arguments["install"] = True
        main(arguments)
@ -228,7 +228,7 @@ def main(arguments):
        for (x, y) in [os.path.split(f) for f in l_tmp]:
            d_repo_of_plugin[y] = x
            d_repo[x] = None
-        l_repository = d_repo.keys()
+        l_repository = list(d_repo.keys())

        d_plugin = get_dict_child(l_repository)

@ -236,7 +236,7 @@ def main(arguments):
        d_child.update(d_plugin)

        normalize_case = {}
-        for name in d_local.keys() + d_plugin.keys():
+        for name in list(d_local.keys()) + list(d_plugin.keys()):
            normalize_case[name.lower()] = name

        l_name = [normalize_case[name.lower()] for name in arguments["<name>"]]
@ -244,7 +244,7 @@ def main(arguments):
        for name in l_name:

            if name in d_local:
-                print "{0} Is already installed".format(name)
+                print("{0} Is already installed".format(name))

        l_module_descendant = get_l_module_descendant(d_child, l_name)

@ -252,10 +252,10 @@ def main(arguments):

        if l_module_to_cp:

-            print "Required dependencies:"
-            print l_module_to_cp
+            print("Required dependencies:")
+            print(l_module_to_cp)

-            print "Installation...",
+            print("Installation...", end=' ')

            for module_to_cp in l_module_to_cp:
                src = os.path.join(d_repo_of_plugin[module_to_cp], module_to_cp)
@ -269,10 +269,10 @@ def main(arguments):
                        subprocess.check_call([install])
                        os.chdir(wd)
                except OSError:
-                    print "The src directory is broken. Please remove %s" % des
+                    print("The src directory is broken. Please remove %s" % des)
                    raise
            subprocess.check_call(["qp_create_ninja", "update"])
-            print "[ OK ]"
+            print("[ OK ]")

    elif arguments["uninstall"]:

@ -285,17 +285,17 @@ def main(arguments):
        l_failed = [name for name in l_name if name not in d_local]

        if l_failed:
-            print "Plugins not installed:"
+            print("Plugins not installed:")
            for name in sorted(l_failed):
-                print "%s" % name
+                print("%s" % name)
            sys.exit(1)

        l_name_to_remove = l_name + \
            [module for module in m_instance.l_module \
              for name in l_name if name in d_descendant[module]]

-        print "Removing plugins:"
-        print l_name_to_remove
+        print("Removing plugins:")
+        print(l_name_to_remove)

        for module in set(l_name_to_remove):

@ -310,7 +310,7 @@ def main(arguments):
            try:
                os.unlink(os.path.join(QP_SRC, module))
            except OSError:
-                print "%s is a core module which can't be removed" % module
+                print("%s is a core module which can't be removed" % module)


    elif arguments["update"]:
@ -321,7 +321,7 @@ def main(arguments):
            l_repositories = get_repositories()

        for repo in l_repositories:
-            print "Updating ", repo
+            print("Updating ", repo)
            os.chdir(os.path.join(QP_PLUGINS,repo))
            git_cmd=["git", "pull"]
            subprocess.check_call(git_cmd)
--- a/bin/qp_reset
+++ b/bin/qp_reset
@ -95,6 +95,7 @@ qp set_file $ezfio
 if [[ $dets -eq 1 ]] ; then
  rm --force -- ${ezfio}/determinants/n_det
  rm --force -- ${ezfio}/determinants/psi_{det,coef}.gz
+  rm --force -- ${ezfio}/determinants/psi_{det,coef}_qp_edit.gz
 fi

 if [[ $mos -eq 1 ]] ; then
--- a/bin/qp_set_frozen_core
+++ b/bin/qp_set_frozen_core
@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3


 """
@ -49,7 +49,7 @@ import os.path
 try:
    import qp_path
 except ImportError:
-    print "source .quantum_package.rc"
+    print("source .quantum_package.rc")
    raise

 from docopt import docopt
@ -102,7 +102,7 @@ def main(arguments):
    mo_num = ezfio.mo_basis_mo_num

    if arguments["--query"]:
-        print n_frozen
+        print(n_frozen)
        sys.exit(0)

    if n_frozen == 0:
--- a/bin/qp_set_frozen_large_core
+++ b/bin/qp_set_frozen_large_core
@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3


 """
@ -23,7 +23,7 @@ import os.path
 try:
    import qp_path
 except ImportError:
-    print "source .quantum_package.rc"
+    print("source .quantum_package.rc")
    raise

 from docopt import docopt
@ -62,7 +62,7 @@ def main(arguments):
    mo_num = ezfio.mo_basis_mo_num

    if arguments["--query"]:
-        print n_frozen
+        print(n_frozen)
        sys.exit(0)

    if n_frozen == 0:
--- a/bin/qp_test
+++ b/bin/qp_test
@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
 # -*- coding: utf-8 -*-

 """
@ -21,8 +21,8 @@ try:
    from docopt import docopt
    from qp_path import QP_SRC, QP_TESTS
 except ImportError:
-    print "Please check if you have sourced the ${QP_ROOT}/quantum_package.rc"
-    print "(`source ${QP_ROOT}/quantum_package.rc`)"
+    print("Please check if you have sourced the ${QP_ROOT}/quantum_package.rc")
+    print("(`source ${QP_ROOT}/quantum_package.rc`)")
    sys.exit(1)


@ -54,11 +54,11 @@ def main(arguments):
    os.chdir(QP_TESTS)

    for bats_file in l_bats:
-        print ""
-        print "-~-~-~-~-~-~"
-        print ""
-        print "Running tests for %s"%(bats_file)
-        print ""
+        print("")
+        print("-~-~-~-~-~-~")
+        print("")
+        print("Running tests for %s"%(bats_file))
+        print("")
        if arguments["-v"]:
            p = None
            if arguments["TEST"]:
@ -66,7 +66,7 @@ def main(arguments):
            else:
                test = ""
            try:
-                os.system(test+" python2 bats_to_sh.py "+bats_file+
+                os.system(test+" python3 bats_to_sh.py "+bats_file+
                                    "| bash")
            except:
                if p:
--- a/config/ifort_avx.cfg
+++ b/config/ifort_avx.cfg
@ -9,14 +9,14 @@
 FC           : ifort -fpic
 LAPACK_LIB   : -mkl=parallel
 IRPF90       : irpf90
-IRPF90_FLAGS : --ninja --align=32 
+IRPF90_FLAGS : --ninja --align=32

 # Global options
 ################
 #
 # 1 : Activate
 # 0 : Deactivate
-# 
+#
 [OPTION]
 MODE    : OPT        ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
 CACHE   : 0          ; Enable cache_compile.py
@ -32,14 +32,14 @@ OPENMP  : 1          ; Append OpenMP flags
 #
 [OPT]
 FC       : -traceback
-FCFLAGS  : -xAVX -O2 -ip -ftz -g 
+FCFLAGS  : -mavx -axAVX -O2 -ip -ftz -g

 # Profiling flags
 #################
 #
 [PROFILE]
 FC       : -p -g
-FCFLAGS  : -xSSE4.2 -O2 -ip -ftz 
+FCFLAGS  : -xSSE4.2 -O2 -ip -ftz

 # Debugging flags
 #################
--- a/config/ifort_avx_mpi.cfg
+++ b/config/ifort_avx_mpi.cfg
@ -9,14 +9,14 @@
 FC           : mpiifort -fpic
 LAPACK_LIB   : -mkl=parallel
 IRPF90       : irpf90
-IRPF90_FLAGS : --ninja --align=32 -DMPI 
+IRPF90_FLAGS : --ninja --align=32 -DMPI

 # Global options
 ################
 #
 # 1 : Activate
 # 0 : Deactivate
-# 
+#
 [OPTION]
 MODE    : OPT        ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
 CACHE   : 0          ; Enable cache_compile.py
@ -31,14 +31,14 @@ OPENMP  : 1          ; Append OpenMP flags
 # -ftz                       : Flushes denormal results to zero
 #
 [OPT]
-FCFLAGS  : -march=corei7-avx -O2 -ip -ftz -g -traceback  
+FCFLAGS  : -mavx -axAVX  -O2 -ip -ftz -g -traceback

 # Profiling flags
 #################
 #
 [PROFILE]
 FC       : -p -g
-FCFLAGS  : -march=corei7 -O2 -ip -ftz 
+FCFLAGS  : -march=corei7 -O2 -ip -ftz


 # Debugging flags
--- a/config/ifort_debug.cfg
+++ b/config/ifort_debug.cfg
@ -32,7 +32,7 @@ OPENMP  : 1          ; Append OpenMP flags
 #
 [OPT]
 FC       : -traceback
-FCFLAGS  : -xSSE4.2 -O2 -ip -ftz -g 
+FCFLAGS  : -msse4.2 -O2 -ip -ftz -g 


 # Profiling flags
@ -40,7 +40,7 @@ FCFLAGS  : -xSSE4.2 -O2 -ip -ftz -g
 #
 [PROFILE]
 FC       : -p -g
-FCFLAGS  : -xSSE4.2 -O2 -ip -ftz 
+FCFLAGS  : -msse4.2 -O2 -ip -ftz 


 # Debugging flags
@ -50,11 +50,11 @@ FCFLAGS  : -xSSE4.2 -O2 -ip -ftz
 # -fpe0        : All floating point exaceptions
 # -C           : Checks uninitialized variables,  array subscripts, etc...
 # -g           : Extra debugging information
-# -xSSE2       : Valgrind needs a very simple x86 executable
+# -msse4.2     : Valgrind needs a very simple x86 executable
 #
 [DEBUG]
 FC      : -g -traceback
-FCFLAGS : -xSSE4.2 -C -fpe0  -implicitnone
+FCFLAGS : -msse4.2 -C -fpe0  -implicitnone


 # OpenMP flags
--- a/config/ifort_epyc.cfg
+++ b/config/ifort_epyc.cfg
@ -1,63 +0,0 @@
-# Common flags
-##############
-#
-# -mkl=[parallel|sequential] : Use the MKL library
-# --ninja                 : Allow the utilisation of ninja. It is mandatory !
-# --align=32                 : Align all provided arrays on a 32-byte boundary
-#
-[COMMON]
-FC           : ifort -fpic
-LAPACK_LIB   : -mkl=parallel
-IRPF90       : irpf90
-IRPF90_FLAGS : --ninja --align=32 
-
-# Global options
-################
-#
-# 1 : Activate
-# 0 : Deactivate
-# 
-[OPTION]
-MODE    : OPT        ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
-CACHE   : 0          ; Enable cache_compile.py
-OPENMP  : 1          ; Append OpenMP flags
-
-# Optimization flags
-####################
-#
-# -xHost                     : Compile a binary optimized for the current architecture
-# -O2                        : O3 not better than O2.
-# -ip                        : Inter-procedural optimizations
-# -ftz                       : Flushes denormal results to zero
-#
-[OPT]
-FC       : -traceback
-FCFLAGS  : -march=core-avx2 -O2 -ip -ftz -g 
-
-# Profiling flags
-#################
-#
-[PROFILE]
-FC       : -p -g
-FCFLAGS  : -march=core-avx2 -O2 -ip -ftz 
-
-# Debugging flags
-#################
-#
-# -traceback   : Activate backtrace on runtime
-# -fpe0        : All floating point exaceptions
-# -C           : Checks uninitialized variables,  array subscripts, etc...
-# -g           : Extra debugging information
-# -xSSE2       : Valgrind needs a very simple x86 executable
-#
-[DEBUG]
-FC      : -g -traceback
-FCFLAGS : -xSSE2 -C -fpe0  -implicitnone
-
-# OpenMP flags
-#################
-#
-[OPENMP]
-FC           : -qopenmp
-IRPF90_FLAGS : --openmp
-
--- a/config/ifort_mpi.cfg
+++ b/config/ifort_mpi.cfg
@ -9,14 +9,14 @@
 FC           : mpiifort -fpic
 LAPACK_LIB   : -mkl=parallel
 IRPF90       : irpf90
-IRPF90_FLAGS : --ninja --align=32 -DMPI 
+IRPF90_FLAGS : --ninja --align=32 -DMPI

 # Global options
 ################
 #
 # 1 : Activate
 # 0 : Deactivate
-# 
+#
 [OPTION]
 MODE    : OPT        ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
 CACHE   : 0          ; Enable cache_compile.py
@ -31,14 +31,14 @@ OPENMP  : 1          ; Append OpenMP flags
 # -ftz                       : Flushes denormal results to zero
 #
 [OPT]
-FCFLAGS  : -xSSE4.2 -O2 -ip -ftz -g -traceback  
+FCFLAGS  : -msse4.2 -O2 -ip -ftz -g -traceback

 # Profiling flags
 #################
 #
 [PROFILE]
 FC       : -p -g
-FCFLAGS  : -xSSE4.2 -O2 -ip -ftz 
+FCFLAGS  : -msse4.2 -O2 -ip -ftz


 # Debugging flags
--- a/91
+++ b/91
@ -1,4 +1,4 @@
-#!/bin/bash 
+#!/bin/bash
 #
 # Quantum Package configuration script
 #
@ -15,20 +15,20 @@ unset CCXX
 export CC=gcc


-# When updating version, update also etc files
+# /!\ When updating version, update also etc files

+EZFIO_TGZ="EZFIO.2.0.2.tar.gz"
 BATS_URL="https://github.com/bats-core/bats-core/archive/v1.1.0.tar.gz"
 BUBBLE_URL="https://github.com/projectatomic/bubblewrap/releases/download/v0.3.3/bubblewrap-0.3.3.tar.xz"
 DOCOPT_URL="https://github.com/docopt/docopt/archive/0.6.2.tar.gz"
 BSE_URL="https://github.com/MolSSI-BSE/basis_set_exchange/archive/v0.8.11.tar.gz"
-EZFIO_URL="https://gitlab.com/scemama/EZFIO/-/archive/v1.6.1/EZFIO-v1.6.1.tar.gz"
 F77ZMQ_URL="https://github.com/scemama/f77_zmq/archive/v4.2.5.tar.gz"
 GMP_URL="ftp://ftp.gnu.org/gnu/gmp/gmp-6.1.2.tar.bz2"
-IRPF90_URL="https://gitlab.com/scemama/irpf90/-/archive/v1.7.6/irpf90-v1.7.6.tar.gz"
+IRPF90_URL="https://gitlab.com/scemama/irpf90/-/archive/v2.0.0/irpf90-v2.0.0.tar.gz"
 LIBCAP_URL="https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git/snapshot/libcap-2.25.tar.gz"
 NINJA_URL="https://github.com/ninja-build/ninja/releases/download/v1.8.2/ninja-linux.zip"
 OCAML_URL="https://raw.githubusercontent.com/ocaml/opam/master/shell/install.sh"
-RESULTS_URL="https://gitlab.com/scemama/resultsFile/-/archive/v1.0/resultsFile-v1.0.tar.gz"
+RESULTS_URL="https://gitlab.com/scemama/resultsFile/-/archive/v2.0/resultsFile-v2.0.tar.gz"
 ZEROMQ_URL="https://github.com/zeromq/libzmq/releases/download/v4.2.5/zeromq-4.2.5.tar.gz"
 ZLIB_URL="https://www.zlib.net/zlib-1.2.11.tar.gz"

@ -45,7 +45,7 @@ Usage:

 Options:
  -c, --config=<file>      Define a COMPILATION configuration file,
-                           in "${QP_ROOT}/config/". 
+                           in "${QP_ROOT}/config/".
  -h, --help               Print the HELP message
  -i, --install=<package>  INSTALL <package>. Use at your OWN RISK:
                           no support will be provided for the installation of
@ -73,7 +73,7 @@ function execute () {
    while read -r line; do
      echo "  " $line
      _command+="${line} ;"
-    done 
+    done
    sleep 1
    echo ""
    printf "\e[0;94m"
@ -87,7 +87,7 @@ OCAML_PACKAGES="ocamlbuild cryptokit zmq sexplib ppx_sexp_conv ppx_deriving geto

 while true ; do
    case "$1" in
-        -c|--config) 
+        -c|--config)
            case "$2" in
                "") help ; break;;
                *) if [[ -f $2 ]] ; then
@ -96,15 +96,15 @@ while true ; do
                      error "error: configuration file $2 not found."
                      exit 1
                   fi
-            esac 
+            esac
            shift 2;;
        -i|--install)
            case "$2" in
                "") help ; break;;
                *) PACKAGES="${PACKAGE} $2"
-            esac 
+            esac
            shift 2;;
-        -h|-help|--help) 
+        -h|-help|--help)
            help
            exit 0;;
        --) shift ; break ;;
@ -154,7 +154,7 @@ function find_exe() {
 }

 function find_python_lib() {
-        python2 -c "import $1" &> /dev/null && echo "$1" || not_found
+        python3 -c "import $1" &> /dev/null && echo "$1" || not_found
 }

 function find_lib() {
@ -178,6 +178,19 @@ function find_dir() {
 }


+# Extract EZFIO if needed
+EZFIO=$(find_dir "${QP_ROOT}"/external/ezfio)
+if [[ ${EZFIO} = $(not_found) ]] ; then
+            execute << EOF
+              cd "\${QP_ROOT}"/external
+              tar --gunzip --extract --file ${EZFIO_TGZ}
+              rm -rf ezfio
+              mv EZFIO ezfio
+EOF
+fi
+
+
+
 if [[ "${PACKAGES}.x" != ".x" ]] ; then
        printf "\e[0;31m"
        echo ""
@ -224,7 +237,7 @@ EOF
              ./configure --prefix=$QP_ROOT && make -j 8
              make install
 EOF
-    
+
    elif [[ ${PACKAGE} = libcap ]] ; then

            download ${LIBCAP_URL} "${QP_ROOT}"/external/libcap.tar.gz
@ -259,12 +272,14 @@ EOF
              cd irpf90-*
              make
 EOF
-    
+

    elif [[ ${PACKAGE} = zeromq ]] ; then

            download ${ZEROMQ_URL} "${QP_ROOT}"/external/zeromq.tar.gz
            execute << EOF
+              export CC=gcc
+              export CXX=g++
              cd "\${QP_ROOT}"/external
              tar --gunzip --extract --file zeromq.tar.gz
              rm zeromq.tar.gz
@ -290,7 +305,7 @@ EOF
              cp f77_zmq_free.h "\${QP_ROOT}"/include
 EOF

-    
+
    elif [[ ${PACKAGE} = ocaml ]] ; then

            download ${OCAML_URL} "${QP_ROOT}"/external/opam_installer.sh
@ -303,7 +318,7 @@ EOF
                        rm -rf ${HOME}/.opam
                fi
                export OPAMROOT=${HOME}/.opam
-                cat << EOF | bash ${QP_ROOT}/external/opam_installer.sh --no-backup 
+                cat << EOF | bash ${QP_ROOT}/external/opam_installer.sh --no-backup
 ${QP_ROOT}/bin


@ -313,8 +328,8 @@ EOF
                rm ${QP_ROOT}/external/opam_installer.sh
 #                source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
 #
-#                opam switch create ocaml-base-compiler.4.07.1
-                opam init --verbose --yes --compiler=4.07.1 --disable-sandboxing
+#                opam switch create ocaml-base-compiler.4.10.0
+                opam init --verbose --yes --compiler=4.10.0 --disable-sandboxing

                eval $(opam env)
                opam install -y ${OCAML_PACKAGES}  || exit 1
@ -323,37 +338,25 @@ EOF
                # Conventional commands
                execute << EOF
                  chmod +x "${QP_ROOT}"/external/opam_installer.sh
-                  "${QP_ROOT}"/external/opam_installer.sh --no-backup 
+                  "${QP_ROOT}"/external/opam_installer.sh --no-backup
 EOF
                execute << EOF
                  rm --force ${QP_ROOT}/bin/opam
                  export OPAMROOT=${OPAMROOT:-${QP_ROOT}/external/opam}
                  echo ${QP_ROOT}/bin \
-                  | sh ${QP_ROOT}/external/opam_installer.sh 
+                  | sh ${QP_ROOT}/external/opam_installer.sh
 EOF
                rm ${QP_ROOT}/external/opam_installer.sh
 #                source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
-#                opam switch create ocaml-base-compiler.4.07.1     || exit 1
+#                opam switch create ocaml-base-compiler.4.10.0     || exit 1

-                opam init --verbose --yes --compiler=4.07.1 --disable-sandboxing
+                opam init --verbose --yes --compiler=4.10.0 --disable-sandboxing
                eval $(opam env)
                execute << EOF
                  opam install -y \${OCAML_PACKAGES}  || exit 1
 EOF
            fi

-            
-    elif [[ ${PACKAGE} = ezfio ]] ; then
-
-            download ${EZFIO_URL} "${QP_ROOT}"/external/ezfio.tar.gz
-            execute << EOF
-              cd "\${QP_ROOT}"/external
-              tar --gunzip --extract --file ezfio.tar.gz
-              rm -f ezfio.tar.gz
-              rm -rf ezfio
-              mv EZFIO-* ezfio
-EOF
-

    elif [[ ${PACKAGE} = bse ]] ; then

@ -375,13 +378,13 @@ EOF
              make && make install
 EOF

-            
+
    elif [[ ${PACKAGE} = docopt ]] ; then

            download ${DOCOPT_URL} "${QP_ROOT}"/external/docopt.tar.gz
            execute << EOF
              cd "\${QP_ROOT}"/external
-              tar --gunzip --extract --file docopt.tar.gz 
+              tar --gunzip --extract --file docopt.tar.gz
              mv docopt-*/docopt.py "\${QP_ROOT}/external/Python"
              rm --recursive --force -- docopt-*/ docopt.tar.gz
 EOF
@ -392,7 +395,7 @@ EOF
            download ${RESULTS_URL} "${QP_ROOT}"/external/resultsFile.tar.gz
            execute << EOF
              cd "\${QP_ROOT}"/external
-              tar --gunzip --extract --file resultsFile.tar.gz 
+              tar --gunzip --extract --file resultsFile.tar.gz
              mv resultsFile-*/resultsFile "\${QP_ROOT}/external/Python/"
              rm --recursive --force resultsFile-* resultsFile.tar.gz
 EOF
@ -402,7 +405,7 @@ EOF
            download ${BATS_URL} "${QP_ROOT}"/external/bats.tar.gz
            execute << EOF
              cd "\${QP_ROOT}"/external
-              tar -zxf bats.tar.gz 
+              tar -zxf bats.tar.gz
              ( cd bats-core-1.1.0/ ; ./install.sh \${QP_ROOT})
              rm --recursive --force -- bats-core-1.1.0 \  "\${QP_ROOT}"/external/bats.tar.gz
 EOF
@ -468,12 +471,6 @@ if [[ ${OCAML} = $(not_found) ]] ; then
        fail
 fi

-EZFIO=$(find_dir "${QP_ROOT}"/external/ezfio)
-if [[ ${EZFIO} = $(not_found) ]] ; then
-        error "EZFIO (ezfio) is not installed."
-        fail
-fi
-
 ZLIB=$(find_lib -lz)
 if [[ ${ZLIB} = $(not_found) ]] ; then
        error "Zlib (zlib) is not installed."
@ -520,15 +517,15 @@ fi

 if [[ -f ${QP_ROOT}/build.ninja ]] ; then
  [[ -z ${TRAVIS} ]] && echo "You can now run ./bin/qpsh to enter in the QP shell mode :)"
-else 
+else
      echo ""
      echo "${QP_ROOT}/build.ninja does not exist,"
      echo "you need to specify the COMPILATION configuration file."
-      echo "See  ./configure --help  for more details." 
+      echo "See  ./configure --help  for more details."
      echo ""
 fi

 exit 0
-    
+


--- a/docs/Makefile
+++ b/docs/Makefile
@ -14,7 +14,7 @@ help:
 .PHONY: help Makefile auto

 auto:
-	cd source ; python2 auto_generate.py
+	cd source ; python3 auto_generate.py

 # Catch-all target: route all unknown targets to Sphinx using the new
 # "make mode" option.  $(O) is meant as a shortcut for $(SPHINXOPTS).
--- a/docs/source/auto_generate.py
+++ b/docs/source/auto_generate.py
@ -1,9 +1,9 @@
 #!/usr/bin/env python2

-from __future__ import print_function
+
 import os
 import sys
-import ConfigParser
+import configparser

 from module_handler import get_binaries

@ -27,7 +27,7 @@ def generate_modules(abs_module, entities):
  EZFIO = os.path.join(abs_module,'EZFIO.cfg')
  if os.path.exists(EZFIO):
    rst += ["", "EZFIO parameters", "----------------", ""]
-    config_file = ConfigParser.ConfigParser()
+    config_file = configparser.ConfigParser()
    with open(EZFIO, 'r') as f:
        config_file.readfp(f)
        for section in config_file.sections():
--- a/etc/irpf90.rc
+++ b/etc/irpf90.rc
@ -1,7 +1,7 @@
 # Configuration of IRPF90 package

 # Set the path of IRPF90 here:
-export IRPF90_PATH=${QP_ROOT}/external/irpf90-v1.7.6
+export IRPF90_PATH=${QP_ROOT}/external/irpf90-v2.0.0
 export PATH=${PATH}:${IRPF90_PATH}/bin

 export IRPF90=${IRPF90_PATH}/bin/irpf90
@ -10,10 +10,10 @@ function source_if_exists() {
  if [[ -f $1 ]]; then
        cd $(dirname $1) ; source $(basename $1) ; cd -
  fi &> /dev/null
-} 
+}


 source ${QP_ROOT}/etc/autocomplete.rc
 source_if_exists "${IRPF90_PATH}/irpman-completions.bash"
-  
+

--- a/etc/paths.rc
+++ b/etc/paths.rc
@ -38,5 +38,6 @@ export LD_LIBRARY_PATH=$(qp_prepend_export "LD_LIBRARY_PATH" "${QP_ROOT}"/lib)
 export LIBRARY_PATH=$(qp_prepend_export "LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64)

 export C_INCLUDE_PATH=$(qp_prepend_export "C_INCLUDE_PATH" "${QP_ROOT}"/include)
+export CPATH=$(qp_prepend_export "CPATH" "${QP_ROOT}"/include)


--- a/external/EZFIO.2.0.2.tar.gz
+++ b/external/EZFIO.2.0.2.tar.gz
--- a/external/Python/.gitignore
+++ b/external/Python/.gitignore
@ -0,0 +1,46 @@
+# Byte-compiled / optimized / DLL files
+__pycache__/
+*.py[cod]
+
+# C extensions
+*.so
+
+# Distribution / packaging
+.Python
+env/
+build/
+develop-eggs/
+dist/
+downloads/
+eggs/
+
+# PyInstaller
+#  Usually these files are written by a python script from a template
+#  before PyInstaller builds the exe, so as to inject date/other infos into it.
+*.manifest
+*.spec
+
+# Installer logs
+pip-log.txt
+pip-delete-this-directory.txt
+
+# Unit test / coverage reports
+htmlcov/
+.tox/
+.coverage
+.cache
+nosetests.xml
+coverage.xml
+
+# Translations
+*.mo
+*.pot
+
+# Django stuff:
+*.log
+
+# Sphinx documentation
+docs/_build/
+
+# PyBuilder
+target/
--- a/ocaml/qp_tunnel.ml
+++ b/ocaml/qp_tunnel.ml
@ -21,10 +21,6 @@ let () =
        doc="Downloads the EZFIO directory." ;
        arg=Without_arg; } ;

-      { short='v' ; long="verbose" ; opt=Optional ;
-        doc="Prints the transfer speed." ;
-        arg=Without_arg; } ;
-
      anonymous
        "(EZFIO_DIR|ADDRESS)"
         Mandatory
@ -150,45 +146,6 @@ let () =
        Zmq.Socket.subscribe  socket_in  "";


-    (*
-    let action = 
-      if verbose then
-        begin
-          match req_or_sub with
-          | REQ -> (fun () ->
-                    let msg = 
-                      Zmq.Socket.recv_all  socket_in
-                    in
-                    let t0 = Unix.gettimeofday () in
-                    Zmq.Socket.send_all socket_out  msg;
-                    let in_size =
-                      float_of_int ( List.fold_left (fun accu x -> accu + String.length x) 0 msg )
-                      /. 8192. /. 1024.
-                    in
-                    let msg = 
-                      Zmq.Socket.recv_all  socket_out
-                    in
-                    let t1 = Unix.gettimeofday () in
-                    Zmq.Socket.send_all  socket_in msg;
-                    let in_time = t1 -. t0 in
-                    in_time_sum := !in_time_sum +. in_time;
-                    in_size_sum := !in_size_sum +. in_size;
-                    Printf.printf " %16.2f MiB/s  --  %16.2f MiB/s\n%!" (in_size /. in_time) (!in_size_sum /. !in_time_sum);
-                    )
-          | SUB -> (fun () ->
-                    Zmq.Socket.recv_all  socket_in  |> Zmq.Socket.send_all  socket_out)
-        end
-      else
-        begin
-          match req_or_sub with
-          | REQ -> (fun () ->
-                    Zmq.Socket.recv_all  socket_in  |> Zmq.Socket.send_all  socket_out;
-                    Zmq.Socket.recv_all  socket_out |> Zmq.Socket.send_all  socket_in )
-          | SUB -> (fun () ->
-                    Zmq.Socket.recv_all  socket_in  |> Zmq.Socket.send_all  socket_out)
-        end
-    in
-    *)

   let action_in = 
      match req_or_sub with
--- a/ocaml/qptypes_generator.ml
+++ b/ocaml/qptypes_generator.ml
@ -219,22 +219,19 @@ module Perturbation : sig
 end = struct
  type t =
  | EN
-  | Barycentric
-  | Variance
+  | HF
  | SOP
  [@@deriving sexp]

  let to_string = function
  | EN -> \"EN\"
-  | Variance -> \"Variance\"
-  | Barycentric -> \"Barycentric\"
+  | HF -> \"HF\"
  | SOP -> \"SOP\"
  let of_string  s =
    match (String.lowercase_ascii s) with
    | \"sop\" -> SOP
    | \"en\"  -> EN
-    | \"variance\"  -> Variance
-    | \"barycentric\" -> Barycentric
+    | \"hf\"  -> HF
    | _ -> raise (Invalid_argument (\"Wrong Perturbation type : \"^s))
 end
 "
--- a/scripts/compilation/cache_compile.py
+++ b/scripts/compilation/cache_compile.py
@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
 """
 Save the .o from a .f90
 and is the .o is asked a second time, retur it
@ -13,9 +13,9 @@ import re
 import shutil
 import subprocess

-r = re.compile(ur'-c\s+(\S+\.[fF]90)\s+-o\s+(\S+\.o)')
-p = re.compile(ur'-I IRPF90_temp/\S*\s+')
-mod = re.compile(ur'module\s+(?P<mod>\S+).+end\s?module\s+(?P=mod)?',
+r = re.compile(r'-c\s+(\S+\.[fF]90)\s+-o\s+(\S+\.o)')
+p = re.compile(r'-I IRPF90_temp/\S*\s+')
+mod = re.compile(r'module\s+(?P<mod>\S+).+end\s?module\s+(?P=mod)?',
                 re.MULTILINE | re.IGNORECASE)

 tmpdir_root = os.environ.get("TMPDIR", failobj="/dev/shm")
--- a/scripts/compilation/qp_create_ninja
+++ b/scripts/compilation/qp_create_ninja
@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
 # -*- coding: utf-8 -*-
 """
 Usage: qp_create_ninja create <config_file> (--development | --production)
@ -24,7 +24,7 @@ except ImportError:
                                      "..",
                                      "quantum_package.rc"))

-    print "\n".join(["", "Error:", "source %s" % f, ""])
+    print("\n".join(["", "Error:", "source %s" % f, ""]))
    sys.exit(1)

 # Compress path
@ -124,7 +124,7 @@ def dict_module_genelogy_path(d_module_genelogy):
    d_module_genelogy
    """
    d = dict()
-    for module_rel, l_children_rel in d_module_genelogy.iteritems():
+    for module_rel, l_children_rel in d_module_genelogy.items():
        module_abs = real_join(QP_SRC, module_rel)

        p = Path(module_abs, module_rel)
@ -235,11 +235,11 @@ def ninja_ezfio_cfg_build(l_util):
    """
    l_string = []

-    for m in l_util.itervalues():
+    for m in l_util.values():

        str_ = "build {1} {2}: build_ezfio_interface {0}"
-        l_string += [str_.format(*map(comp_path,(m.ez_cfg.abs, m.ez_interface.abs,
-                                 m.ez_config.abs)))]
+        l_string += [str_.format(*list(map(comp_path,(m.ez_cfg.abs, m.ez_interface.abs,
+                                 m.ez_config.abs))))]

        l_string += ["   sub_module = {0}".format(comp_path(m.ez_module.abs))]
        l_string += [""]
@ -257,8 +257,8 @@ def ninja_ezfio_config_build(l_ezfio_config):
        file_source = m.path_in_module
        file_create = m.path_in_ezfio

-        l_string += ["build {0}: build_ezfio_config {1}".format(*map(comp_path,(file_create,
-                                                                file_source)))]
+        l_string += ["build {0}: build_ezfio_config {1}".format(*list(map(comp_path,(file_create,
+                                                                file_source))))]
        l_string += [""]

    return l_string
@ -291,7 +291,7 @@ def ninja_ezfio_build(l_ezfio_config, l_util):
    """

    l_ezfio_config = [i.path_in_ezfio for i in l_ezfio_config]
-    l_ezfio_from_cfg = [i.ez_config.abs for i in l_util.itervalues()]
+    l_ezfio_from_cfg = [i.ez_config.abs for i in l_util.values()]

    str_ = " ".join(map(comp_path,(l_ezfio_config + l_ezfio_from_cfg)))
    l_string = ["build {0}: build_ezfio {1}".format(EZFIO_LIB, str_), ""]
@ -335,7 +335,7 @@ def ninja_symlink_build(path_module, l_symlink):
                ""]

    for symlink in l_symlink:
-        l_string += ["build {0}: build_symlink {1}".format(*map(comp_path,(symlink.destination, symlink.source))), ""]
+        l_string += ["build {0}: build_symlink {1}".format(*list(map(comp_path,(symlink.destination, symlink.source)))), ""]

    return l_string

@ -360,7 +360,7 @@ def ninja_gitignore_build(path_module, d_binaries, l_symlink):

    path_gitignore = comp_path(join(path_module.abs, ".gitignore"))

-    l_b = map(comp_path,[i.abs for i in d_binaries[path_module]])
+    l_b = list(map(comp_path,[i.abs for i in d_binaries[path_module]]))

    root = "build {0}: build_gitignore {1}".format(path_gitignore,
                                                   " ".join(l_b))
@ -420,9 +420,9 @@ def get_file_dependency(d_info_module):
    """
    d_irp = defaultdict(dict)

-    for module, l_children in d_info_module.iteritems():
+    for module, l_children in d_info_module.items():

-        for key, values in get_l_file_for_module(module).iteritems():
+        for key, values in get_l_file_for_module(module).items():
            if key in ["l_src"]:
                values = [join(module.abs, o) for o in values]
            if key in ["l_obj"]:
@ -431,7 +431,7 @@ def get_file_dependency(d_info_module):
            d_irp[module][key] = values

        for children in l_children:
-            for key, values in get_l_file_for_module(children).iteritems():
+            for key, values in get_l_file_for_module(children).items():
                if key in ["l_src"]:
                    values = [join(module.abs, children.rel, o)
                              for o in values]
@ -495,10 +495,10 @@ def ninja_irpf90_make_build(path_module, l_needed_molule, d_irp):
    # D e p e n d a n c y #
    # ~#~#~#~#~#~#~#~#~#~ #

-    l_depend = map(comp_path,d_irp[path_module]["l_depend"])
-    l_src = map(comp_path,d_irp[path_module]["l_src"])
-    l_obj = map(comp_path,d_irp[path_module]["l_obj"])
-    l_template = map(comp_path,d_irp[path_module]["l_template"])
+    l_depend = list(map(comp_path,d_irp[path_module]["l_depend"]))
+    l_src = list(map(comp_path,d_irp[path_module]["l_src"]))
+    l_obj = list(map(comp_path,d_irp[path_module]["l_obj"]))
+    l_template = list(map(comp_path,d_irp[path_module]["l_template"]))

    if l_needed_molule:
        l_symlink = ["l_symlink_{0}".format(path_module.rel)]
@ -511,7 +511,7 @@ def ninja_irpf90_make_build(path_module, l_needed_molule, d_irp):
    # N i n j a _ b u i l d #
    # ~#~#~#~#~#~#~#~#~#~#~ #

-    l_include_dir = ["-I {0}".format(m.rel) for m in l_needed_molule]
+    l_include_dir  = ["-I {0}".format(m.rel) for m in l_needed_molule]

    l_string = [
        "build {0}: build_irpf90.ninja {1}".format(str_creation, str_depend),
@ -544,6 +544,7 @@ def get_binaries(path_module):
                                   stdout=subprocess.PIPE,
                                   stderr=subprocess.PIPE)
        stdout, stderr = process.communicate()
+        stdout = stdout.decode()
    except OSError:
        return []
    else:
@ -641,7 +642,7 @@ def ninja_binaries_build(path_module, l_children, d_binaries):
    # ~#~#~ #

    ninja_module_path = join(comp_path(path_module.abs), "IRPF90_temp/build.ninja")
-    l_abs_bin = map(comp_path,[binary.abs for binary in d_binaries[path_module]])
+    l_abs_bin = list(map(comp_path,[binary.abs for binary in d_binaries[path_module]]))

    # ~#~#~#~#~#~ #
    # s t r i n g #
@ -658,7 +659,7 @@ def ninja_binaries_build(path_module, l_children, d_binaries):

 def ninja_module_build(path_module, d_binaries):

-    l_abs_bin = map(comp_path,[binary.abs for binary in d_binaries[path_module]])
+    l_abs_bin = list(map(comp_path,[binary.abs for binary in d_binaries[path_module]]))

    path_readme = os.path.join(comp_path(path_module.abs), "README.rst")

@ -829,14 +830,14 @@ if __name__ == "__main__":
    dict_root = module_instance.dict_root
    dict_root_path = dict_module_genelogy_path(dict_root)

-    l_all_module = d_genealogy_path.keys()
+    l_all_module = list(d_genealogy_path.keys())

    # ~#~#~#~#~#~#~#~#~#~#~#~#~ #
    # M o d u l e _ t o _ i r p #
    # ~#~#~#~#~#~#~#~#~#~#~#~#~ #

    d_binaries = get_dict_binaries(l_all_module, mode="development")
-    l_module = d_binaries.keys()
+    l_module = list(d_binaries.keys())


    # ~#~#~#~#~#~#~#~#~#~#~#~ #
--- a/scripts/compilation/read_compilation_cfg.py
+++ b/scripts/compilation/read_compilation_cfg.py
@ -1,8 +1,8 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
 # -*- coding: utf-8 -*-

 import os, sys
-import ConfigParser
+import configparser


 def get_l_option_section(config):
@ -17,10 +17,10 @@ def get_compilation_option(pwd_cfg, flag_name):
    Return the flag compilation of a compile.cfg located in pwd_cfg
    """
    if not os.path.isfile(pwd_cfg):
-        print "Configuration file %s not found"%(pwd_cfg)
+        print("Configuration file %s not found"%(pwd_cfg))
        sys.exit(1)

-    config = ConfigParser.ConfigParser()
+    config = configparser.ConfigParser(inline_comment_prefixes=(';','#'))
    config.read(pwd_cfg)

    if flag_name == "FC" and config.getboolean("OPTION","CACHE"):
@ -33,7 +33,7 @@ def get_compilation_option(pwd_cfg, flag_name):
    for section in ["COMMON"] + l_option_section:
        try:
            l.extend(config.get(section, flag_name).split())
-        except ConfigParser.NoOptionError:
+        except configparser.NoOptionError:
            pass

    return " ".join(l)
@ -43,5 +43,5 @@ if __name__ == '__main__':
    qpackage_root = os.environ['QP_ROOT']
    pwd_cfg = os.path.join(qpackage_root, "config/ifort_gpi2.cfg")

-    print get_compilation_option(pwd_cfg, "FC")
-    print get_compilation_option(pwd_cfg, "FCFLAGS")
+    print(get_compilation_option(pwd_cfg, "FC"))
+    print(get_compilation_option(pwd_cfg, "FCFLAGS"))
--- a/scripts/ezfio_interface/ei_handler.py
+++ b/scripts/ezfio_interface/ei_handler.py
@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
 # -*- coding: utf-8 -*-
 """
 Welcome to the ei_handler.
@ -72,7 +72,7 @@ import sys
 import os
 import os.path

-import ConfigParser
+import configparser

 from collections import defaultdict
 from collections import namedtuple
@ -220,8 +220,8 @@ def get_dict_config_file(module_obj):
    # L o a d _ C o n f i g #
    # ~#~#~#~#~#~#~#~#~#~#~ #

-    config_file = ConfigParser.ConfigParser()
-    config_file.readfp(open(module_obj.path))
+    config_file = configparser.ConfigParser()
+    config_file.read_file(open(module_obj.path))

    # ~#~#~#~#~#~#~#~#~ #
    # F i l l _ d i c t #
@ -229,7 +229,7 @@ def get_dict_config_file(module_obj):

    def error(o, p, c):
        "o option ; p provider_name ;c module_obj.path"
-        print "You need a {0} for {1} in {2}".format(o, p, c)
+        print("You need a {0} for {1} in {2}".format(o, p, c))

    for section in config_file.sections():
        # pvd = provider
@ -245,13 +245,13 @@ def get_dict_config_file(module_obj):
        # Check if type is avalaible
        try:
            type_ = config_file.get(section, "type").strip()
-        except ConfigParser.NoOptionError:
+        except configparser.NoOptionError:
            error("type", pvd, module_obj.path)
            sys.exit(1)

        if type_ not in type_dict:
-            print "{0} not avalaible. Choose in:".format(type_).strip()
-            print ", ".join(sorted([i for i in type_dict]))
+            print("{0} not avalaible. Choose in:".format(type_).strip())
+            print(", ".join(sorted([i for i in type_dict])))
            sys.exit(1)
        else:
            d[pvd]["type"] = type_dict[type_]
@ -259,18 +259,18 @@ def get_dict_config_file(module_obj):
        # Fill the dict with REQUIRED information
        try:
            d[pvd]["doc"] = config_file.get(section, "doc")
-        except ConfigParser.NoOptionError:
+        except configparser.NoOptionError:
            error("doc", pvd, module_obj.path)
            sys.exit(1)

        try:
            interface = [i.lower().strip() for i in config_file.get(section, "interface").split(",")]
-        except ConfigParser.NoOptionError:
+        except configparser.NoOptionError:
            error("doc", pvd, module_obj.path)
            sys.exit(1)
        else:
            if not any(i in ["ezfio", "provider", "ocaml"] for i in interface):
-                print "Bad keyword for interface for {0}".format(pvd)
+                print("Bad keyword for interface for {0}".format(pvd))
                sys.exit(1)
            else:
                d[pvd]["interface"] = interface
@ -279,7 +279,7 @@ def get_dict_config_file(module_obj):
        for option in l_info_optional:
            try:
                d[pvd][option] = config_file.get(section, option).lower()
-            except ConfigParser.NoOptionError:
+            except configparser.NoOptionError:
                if option in d_default:
                    d[pvd][option] = d_default[option]

@ -287,7 +287,7 @@ def get_dict_config_file(module_obj):

        try:
            default_raw = config_file.get(section, "default")
-        except ConfigParser.NoOptionError:
+        except configparser.NoOptionError:
            if "ocaml" in d[pvd]["interface"]:
                error("default", pvd, module_obj.path)
                sys.exit(1)
@ -322,7 +322,7 @@ def create_ezfio_provider(dict_ezfio_cfg):
    dict_code_provider = dict()

    ez_p = EZFIO_Provider()
-    for provider_name, dict_info in dict_ezfio_cfg.iteritems():
+    for provider_name, dict_info in dict_ezfio_cfg.items():
        if "provider" in dict_info["interface"]:
            ez_p.set_type(dict_info['type'].fortran)
            ez_p.set_name(provider_name)
@ -364,7 +364,7 @@ def save_ezfio_provider(path_head, dict_code_provider):
                "! from file {0}/EZFIO.cfg".format(path_head),
                "\n"]

-    l_output += [code for code in dict_code_provider.values()]
+    l_output += [code for code in list(dict_code_provider.values())]

    output = "\n".join(l_output)

@ -381,22 +381,22 @@ def create_ezfio_stuff(dict_ezfio_cfg, config_or_default="config"):
    def size_format_to_ezfio(size_raw):
        """
        If size_raw == "=" is a formula -> do nothing; return
-        Else convert the born of a multidimential array
+        Else convert the range of a multidimential array
           (12,begin:end) into (12,begin+end+1) for example
-        If the value are between parenthses ->  do nothing; return
+        If the values are between parenthses ->  do nothing; return
        """

        size_raw = str(size_raw)
        if size_raw.startswith('='):
            size_convert = size_raw.replace('.', '_')
        else:
-            size_raw = provider_info["size"].translate(None, "()")
+            size_raw = provider_info["size"].translate(str.maketrans("","","()"))
            size_raw = size_raw.replace('.', '_')

            a_size_raw = []
            for dim in size_raw.split(","):
                try:
-                    (begin, end) = map(str.strip, dim.split(":"))
+                    (begin, end) = list(map(str.strip, dim.split(":")))
                except ValueError:
                    a_size_raw.append(dim)
                else:
@ -423,7 +423,7 @@ def create_ezfio_stuff(dict_ezfio_cfg, config_or_default="config"):

    lenmax_name = max([len(i) for i in dict_ezfio_cfg])
    lenmax_type = max([len(i["type"].fortran)
-                       for i in dict_ezfio_cfg.values()])
+                       for i in list(dict_ezfio_cfg.values())])

    str_name_format = create_format_string(lenmax_name + 2)
    str_type_format = create_format_string(lenmax_type + 2)
@ -433,15 +433,15 @@ def create_ezfio_stuff(dict_ezfio_cfg, config_or_default="config"):
    # ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~# #

    # Checking is many ezfio_dir provided
-    l_ezfio_dir = [d['ezfio_dir'] for d in dict_ezfio_cfg.values()]
+    l_ezfio_dir = [d['ezfio_dir'] for d in list(dict_ezfio_cfg.values())]

    if not l_ezfio_dir.count(l_ezfio_dir[0]) == len(l_ezfio_dir):
-        print >> sys.stderr, "You have many ezfio_dir. Not supported yet"
+        print("You have many ezfio_dir. Not supported yet", file=sys.stderr)
        raise TypeError
    else:
        result = [l_ezfio_dir[0]]

-    for provider_name, provider_info in sorted(dict_ezfio_cfg.iteritems()):
+    for provider_name, provider_info in sorted(dict_ezfio_cfg.items()):

        # Get the value from dict
        name_raw = provider_info["ezfio_name"].lower()
@ -532,7 +532,7 @@ def create_ocaml_input(dict_ezfio_cfg, module_lower):
    l_type = []
    l_doc = []

-    for k, v in dict_ezfio_cfg.iteritems():
+    for k, v in dict_ezfio_cfg.items():
        if "ocaml" in v['interface']:
            l_ezfio_name.append(v['ezfio_name'])
            l_type.append(v["type"])
@ -580,7 +580,7 @@ def create_ocaml_input(dict_ezfio_cfg, module_lower):
                 '(* =~=~=~==~=~~=~=~=~=~=~=~=~ *)',
                 ""]

-    for provider_name, d_val in sorted(dict_ezfio_cfg.iteritems()):
+    for provider_name, d_val in sorted(dict_ezfio_cfg.items()):

        if 'default' not in d_val:
            continue
@ -655,7 +655,7 @@ def get_l_module_with_auto_generate_ocaml_lower():

    l_module_lower = []
    import re
-    p = re.compile(ur'interface:.*ocaml')
+    p = re.compile(r'interface:.*ocaml')

    for f in l_folder:
        path = "{0}/{1}/EZFIO.cfg".format(QP_SRC, f)
@ -782,7 +782,7 @@ if __name__ == "__main__":
    #
    if arguments["list_supported_types"]:
        for i in sorted(get_type_dict()):
-            print i
+            print(i)
        sys.exit(0)

    if arguments["ocaml_global"]:
--- a/scripts/ezfio_interface/ezfio_generate_ocaml.py
+++ b/scripts/ezfio_interface/ezfio_generate_ocaml.py
@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
 """
 This program generates all the
 OCaml templates needed by qp_edit
@ -17,12 +17,12 @@ class EZFIO_ocaml(object):

    def __init__(self, **kwargs):

-        for k, v in kwargs.iteritems():
+        for k, v in kwargs.items():

            try:
-                exec "self.{0} = {1}".format(k, v)
+                exec("self.{0} = {1}".format(k, v))
            except NameError:
-                exec "self.{0} = '{1}'".format(k, v)
+                exec("self.{0} = '{1}'".format(k, v))

    @property
    def Ocaml_type(self):
@ -39,7 +39,7 @@ class EZFIO_ocaml(object):
    def check_if_init(self, l_arg, name):
        for i in l_arg:
            try:
-                exec "self.{0}".format(i)
+                exec("self.{0}".format(i))
            except AttributeError:
                msg = "You need to provide a '{0}' for creating {1}"
                raise KeyError(msg.format(i, name))
--- a/scripts/ezfio_interface/ezfio_generate_provider.py
+++ b/scripts/ezfio_interface/ezfio_generate_provider.py
@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3

 __author__ = "Applencourt PEP8"
 __date__ = "jeudi 26 mars 2015, 12:49:35 (UTC+0100)"
@ -88,7 +88,7 @@ END_PROVIDER
    def __init__(self):
        self.values = "type doc name ezfio_dir ezfio_name write output".split()
        for v in self.values:
-            exec "self.{0} = None".format(v)
+            exec("self.{0} = None".format(v))

    def __repr__(self):
        self.set_write()
@ -96,7 +96,7 @@ END_PROVIDER
        for v in self.values:
            if not v:
                msg = "Error : %s is not set in EZFIO.cfg" % (v)
-                print >>sys.stderr, msg
+                print(msg, file=sys.stderr)
                sys.exit(1)
        if "size" not in self.__dict__:
            self.__dict__["size"] = ""
@ -167,7 +167,7 @@ def test_module():
    T.set_ezfio_dir("Hartree_Fock")
    T.set_ezfio_name("thresh_SCF")
    T.set_output("output_Hartree_Fock")
-    print T
+    print(T)

 if __name__ == '__main__':
    test_module()
--- a/scripts/generate_h_apply.py
+++ b/scripts/generate_h_apply.py
@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3

 import os

@ -105,7 +105,6 @@ class H_apply(object):
    s["do_mono_excitations"] = d[do_mono_exc]
    s["do_double_excitations"] = d[do_double_exc]
    s["keys_work"]  += "call fill_H_apply_buffer_no_selection(key_idx,keys_out,N_int,iproc)"
-
    s["filter_integrals"] = "array_pairs = .True."
    if SingleRef:
      s["filter_integrals"] = """
@ -156,7 +155,7 @@ class H_apply(object):

  def __repr__(self):
    buffer = self.template
-    for key,value in self.data.items():
+    for key,value in list(self.data.items()):
      buffer = buffer.replace('$'+key, value)
    return buffer

--- a/scripts/hello.py
+++ b/scripts/hello.py
@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3

 import random

@ -131,8 +131,8 @@ _  __ `/___  __ \__  ___/__  __ \

 """ ]

-  print random.choice(hello)
-  print "\n   -- Quantum  Package  Shell --\n"
+  print(random.choice(hello))
+  print("\n   -- Quantum  Package  Shell --\n")



--- a/scripts/module/module_handler.py
+++ b/scripts/module/module_handler.py
@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
 # -*- coding: utf-8 -*-
 """
 Module utilitary
@ -25,7 +25,7 @@ try:
    from docopt import docopt
    from qp_path import QP_SRC, QP_ROOT, QP_PLUGINS, QP_EZFIO
 except ImportError:
-    print "source .quantum_package.rc"
+    print("source .quantum_package.rc")
    raise


@ -50,6 +50,7 @@ def get_binaries(path_module):
                                   stdout=subprocess.PIPE,
                                   stderr=subprocess.PIPE)
        stdout, stderr = process.communicate()
+        stdout = stdout.decode()
    except OSError:
        return []
    else:
@ -106,9 +107,9 @@ def get_l_module_descendant(d_child, l_module):
            try:
                l.extend(get_l_module_descendant(d_child, d_child[module]))
            except KeyError:
-                print >> sys.stderr, "Error: "
-                print >> sys.stderr, "`{0}` is not a submodule".format(module)
-                print >> sys.stderr, "Check the typo (spelling, case, '/', etc.) "
+                print("Error: ", file=sys.stderr)
+                print("`{0}` is not a submodule".format(module), file=sys.stderr)
+                print("Check the typo (spelling, case, '/', etc.) ", file=sys.stderr)
                sys.exit(1)

    return list(set(l))
@ -120,7 +121,7 @@ class ModuleHandler():

    @property
    def l_module(self):
-        return self.dict_child.keys()
+        return list(self.dict_child.keys())

    @property
    def dict_parent(self):
@ -132,7 +133,7 @@ class ModuleHandler():
        d = {}

        for module_name in d_child:
-            d[module_name] = [i for i in d_child.keys()
+            d[module_name] = [i for i in list(d_child.keys())
                              if module_name in d_child[i]]

        return d
@ -151,8 +152,8 @@ class ModuleHandler():
                d[module_name] = get_l_module_descendant(d_child,
                                                         d_child[module_name])
            except KeyError:
-                print "Check NEED for {0}".format(
-                    module_name)
+                print("Check NEED for {0}".format(
+                    module_name))
                sys.exit(1)

        return d
@ -185,7 +186,7 @@ class ModuleHandler():
            for e in d_desc[module]:
                d[e] = 1

-        return d.keys()
+        return list(d.keys())

    def l_reduce_tree(self, l_module):
        """For a list of module in input return only the root"""
@ -218,8 +219,8 @@ if __name__ == '__main__':

    for module in l_module:
        if not is_module(module):
-            print "{0} is not a valid module. Abort".format(module)
-            print "No NEED in it"
+            print("{0} is not a valid module. Abort".format(module))
+            print("No NEED in it")
            sys.exit(1)

    m = ModuleHandler()
@ -227,7 +228,7 @@ if __name__ == '__main__':
    if arguments['print_descendant']:

        for module in l_module:
-            print " ".join(sorted(m.l_descendant_unique([module])))
+            print(" ".join(sorted(m.l_descendant_unique([module]))))

    if arguments["clean"]:

--- a/scripts/perturbation.py
+++ b/scripts/perturbation.py
@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3

 import os
 from qp_path import QP_SRC
@ -7,7 +7,7 @@ Pert_dir = os.path.join(QP_SRC,"perturbation")

 perturbations = []

-for filename in filter(lambda x: x.endswith(".irp.f"), os.listdir(Pert_dir)):
+for filename in [x for x in os.listdir(Pert_dir) if x.endswith(".irp.f")]:

  filename = os.path.join(Pert_dir,filename)
  file = open(filename,'r')
@ -22,6 +22,6 @@ for filename in filter(lambda x: x.endswith(".irp.f"), os.listdir(Pert_dir)):


 if __name__ == '__main__':
-  print 'Perturbations:'
+  print('Perturbations:')
  for k in perturbations:
-    print '* ', k
+    print('* ', k)
--- a/scripts/utility/get_groups
+++ b/scripts/utility/get_groups
@ -1,7 +1,7 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
 # -*- coding: utf-8 -*-

-import urllib
+import urllib.request, urllib.parse, urllib.error
 import sys
 from bs4 import BeautifulSoup

@ -35,11 +35,11 @@ def clean_up(text):
        return False
      else:
        return y[0] in irred
-    data = filter(f,data)[:len(irred)]
+    data = list(filter(f,data))[:len(irred)]
    for line in data:
       s = line.replace('*','').split()
       l = irred[s[0]]
-       data[l] = map(float,s[1:len(irred)+1])
+       data[l] = list(map(float,s[1:len(irred)+1]))

    d = {}
    e = {}
@ -48,23 +48,23 @@ def clean_up(text):
    for k in sop:
      e[sop[k]] = k
    n = len(irred)
-    print "Group\t", group, "\nn\t", n
-    print "\n     \tIrred     \tOperation"
+    print("Group\t", group, "\nn\t", n)
+    print("\n     \tIrred     \tOperation")
    for i in range(n):
-      print "%4d \t %s \t %s"%(i+1, d[i].ljust(10), e[i].ljust(10))
+      print("%4d \t %s \t %s"%(i+1, d[i].ljust(10), e[i].ljust(10)))

-    print "\nTable\n     ",
+    print("\nTable\n     ", end=' ')
    for j in range(n):
-        print "%8s "%(str(j+1).center(8)),
+        print("%8s "%(str(j+1).center(8)), end=' ')
    for i in range(n):
-      print "\n%4d "%(i+1), 
+      print("\n%4d "%(i+1), end=' ') 
      for j in range(n):
-        print "%8.5f "%(data[i][j]), 
-    print "\n"
+        print("%8.5f "%(data[i][j]), end=' ') 
+    print("\n")

 def main():
    for group in sys.argv[1:]:
-      f = urllib.urlopen(address%(group))
+      f = urllib.request.urlopen(address%(group))
      html = f.read().split('\n',1)[1]
      text = clean_up(html)

--- a/scripts/utility/qp_bitmasks.py
+++ b/scripts/utility/qp_bitmasks.py
@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3

 BIT_KIND_SIZE=64

--- a/scripts/utility/qp_path.py
+++ b/scripts/utility/qp_path.py
@ -1,13 +1,14 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
 # -*- coding: utf-8 -*-

+
 import os
 import sys

 try:
    QP_ROOT = os.environ['QP_ROOT']
 except:
-    print "source quantum_package.rc"
+    print("source quantum_package.rc")
    sys.exit(1)
 else:
    QP_EZFIO   = os.environ["QP_EZFIO"]
--- a/src/cipsi/cipsi.irp.f
+++ b/src/cipsi/cipsi.irp.f
@ -108,6 +108,7 @@ subroutine run_cipsi
    n_det_before = N_det
    to_select = int(sqrt(dble(N_states))*dble(N_det)*selection_factor)
    to_select = max(N_states_diag, to_select)
+    to_select = max(to_select,1)
    call ZMQ_selection(to_select, pt2, variance, norm)

    PROVIDE  psi_coef
--- a/src/cipsi/energy.irp.f
+++ b/src/cipsi/energy.irp.f
@ -22,8 +22,6 @@ BEGIN_PROVIDER [ double precision, pt2_E0_denominator, (N_states) ]
     enddo
   else if (h0_type == "Barycentric") then
     pt2_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states)
-   else if (h0_type == "Variance") then
-     pt2_E0_denominator(1:N_states) = psi_energy(1:N_states) !1.d0-nuclear_repulsion
   else if (h0_type == "SOP") then
     pt2_E0_denominator(1:N_states) = psi_energy(1:N_states)
   else
--- a/src/cipsi/selection.irp.f
+++ b/src/cipsi/selection.irp.f
@ -13,7 +13,7 @@ END_PROVIDER
 BEGIN_PROVIDER [ double precision, variance_match_weight, (N_states) ]
 implicit none
 BEGIN_DOC
- ! Weights adjusted along the selection to make the variances 
+ ! Weights adjusted along the selection to make the variances
 ! of each state coincide.
 END_DOC
 variance_match_weight(:) = 1.d0
@ -46,10 +46,10 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
    i_iter = 1
  endif

-  dt = 4.d0 
+  dt = 4.d0

  do k=1,N_st
-    rpt2(k) = pt2(k)/(1.d0 + norm(k))                                                     
+    rpt2(k) = pt2(k)/(1.d0 + norm(k))
  enddo

  avg = sum(rpt2(1:N_st)) / dble(N_st)
@ -90,7 +90,7 @@ BEGIN_PROVIDER [ double precision, selection_weight, (N_states) ]

     case (1)
      print *,  'Using 1/c_max^2 weight in selection'
-      selection_weight(1:N_states) = c0_weight(1:N_states) 
+      selection_weight(1:N_states) = c0_weight(1:N_states)

     case (2)
      print *,  'Using pt2-matching weight in selection'
@ -114,7 +114,7 @@ BEGIN_PROVIDER [ double precision, selection_weight, (N_states) ]
      print *, '# var weight ', real(variance_match_weight(:),4)

     case (6)
-      print *,  'Using CI coefficient-based selection' 
+      print *,  'Using CI coefficient-based selection'
      selection_weight(1:N_states) = c0_weight(1:N_states)

     case (7)
@ -289,34 +289,34 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d

  monoAdo = .true.
  monoBdo = .true.
-  
-  
+
+
  do k=1,N_int
    hole    (k,1) = iand(psi_det_generators(k,1,i_generator), hole_mask(k,1))
    hole    (k,2) = iand(psi_det_generators(k,2,i_generator), hole_mask(k,2))
    particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), particle_mask(k,1))
    particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), particle_mask(k,2))
  enddo
-  
-  
+
+
  integer                        :: N_holes(2), N_particles(2)
  integer                        :: hole_list(N_int*bit_kind_size,2)
  integer                        :: particle_list(N_int*bit_kind_size,2)
-  
+
  call bitstring_to_list_ab(hole    , hole_list    , N_holes    , N_int)
  call bitstring_to_list_ab(particle, particle_list, N_particles, N_int)
-  
+
  integer                        :: l_a, nmax, idx
  integer, allocatable           :: indices(:), exc_degree(:), iorder(:)
  allocate (indices(N_det),                                          &
      exc_degree(max(N_det_alpha_unique,N_det_beta_unique)))
-  
+
  k=1
  do i=1,N_det_alpha_unique
    call get_excitation_degree_spin(psi_det_alpha_unique(1,i),       &
        psi_det_generators(1,1,i_generator), exc_degree(i), N_int)
  enddo
-  
+
  do j=1,N_det_beta_unique
    call get_excitation_degree_spin(psi_det_beta_unique(1,j),        &
        psi_det_generators(1,2,i_generator), nt, N_int)
@ -332,12 +332,12 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
      endif
    enddo
  enddo
-  
+
  do i=1,N_det_beta_unique
    call get_excitation_degree_spin(psi_det_beta_unique(1,i),        &
        psi_det_generators(1,2,i_generator), exc_degree(i), N_int)
  enddo
-  
+
  do j=1,N_det_alpha_unique
    call get_excitation_degree_spin(psi_det_alpha_unique(1,j),       &
        psi_det_generators(1,1,i_generator), nt, N_int)
@ -356,7 +356,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
      endif
    enddo
  enddo
-  
+
  deallocate(exc_degree)
  nmax=k-1

@ -366,18 +366,18 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
  enddo
  call isort(indices,iorder,nmax)
  deallocate(iorder)
-  
+
  ! Start with 32 elements. Size will double along with the filtering.
  allocate(preinteresting(0:32), prefullinteresting(0:32),     &
      interesting(0:32), fullinteresting(0:32))
  preinteresting(:) = 0
  prefullinteresting(:) = 0
-  
+
  do i=1,N_int
    negMask(i,1) = not(psi_det_generators(i,1,i_generator))
    negMask(i,2) = not(psi_det_generators(i,2,i_generator))
  end do
-  
+
  do k=1,nmax
    i = indices(k)
    mobMask(1,1) = iand(negMask(1,1), psi_det_sorted(1,1,i))
@ -388,10 +388,10 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
      mobMask(j,2) = iand(negMask(j,2), psi_det_sorted(j,2,i))
      nt = nt + popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
    end do
-    
+
    if(nt <= 4) then
      if(i <= N_det_selectors) then
-        sze = preinteresting(0) 
+        sze = preinteresting(0)
        if (sze+1 == size(preinteresting)) then
          allocate (tmp_array(0:sze))
          tmp_array(0:sze) = preinteresting(0:sze)
@ -403,7 +403,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
        preinteresting(0) = sze+1
        preinteresting(sze+1) = i
      else if(nt <= 2) then
-        sze = prefullinteresting(0) 
+        sze = prefullinteresting(0)
        if (sze+1 == size(prefullinteresting)) then
          allocate (tmp_array(0:sze))
          tmp_array(0:sze) = prefullinteresting(0:sze)
@ -422,17 +422,17 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
 !  !$OMP CRITICAL
 !  print *,  'Step1: ', i_generator, preinteresting(0)
 !  !$OMP END CRITICAL
-    
+
  allocate(banned(mo_num, mo_num,2), bannedOrb(mo_num, 2))
  allocate (mat(N_states, mo_num, mo_num))
  maskInd = -1
-  
+
  integer                        :: nb_count, maskInd_save
  logical                        :: monoBdo_save
  logical                        :: found
  do s1=1,2
    do i1=N_holes(s1),1,-1   ! Generate low excitations first
-      
+
      found = .False.
      monoBdo_save = monoBdo
      maskInd_save = maskInd
@ -447,21 +447,21 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
        enddo
        if(s1 /= s2) monoBdo = .false.
      enddo
-      
+
      if (.not.found) cycle
      monoBdo = monoBdo_save
      maskInd = maskInd_save
-      
+
      h1 = hole_list(i1,s1)
      call apply_hole(psi_det_generators(1,1,i_generator), s1,h1, pmask, ok, N_int)
-      
+
      negMask = not(pmask)
-      
+
      interesting(0) = 0
      fullinteresting(0) = 0
-      
+
      do ii=1,preinteresting(0)
-        i = preinteresting(ii) 
+        i = preinteresting(ii)
        select case (N_int)
          case (1)
            mobMask(1,1) = iand(negMask(1,1), psi_det_sorted(1,1,i))
@ -515,9 +515,9 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
              endif
            end do
        end select
-        
+
        if(nt <= 4) then
-          sze = interesting(0) 
+          sze = interesting(0)
          if (sze+1 == size(interesting)) then
            allocate (tmp_array(0:sze))
            tmp_array(0:sze) = interesting(0:sze)
@ -529,7 +529,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
          interesting(0) = sze+1
          interesting(sze+1) = i
          if(nt <= 2) then
-            sze = fullinteresting(0) 
+            sze = fullinteresting(0)
            if (sze+1 == size(fullinteresting)) then
              allocate (tmp_array(0:sze))
              tmp_array(0:sze) = fullinteresting(0:sze)
@ -542,9 +542,9 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
            fullinteresting(sze+1) = i
          end if
        end if
-        
+
      end do
-      
+
      do ii=1,prefullinteresting(0)
        i = prefullinteresting(ii)
        nt = 0
@ -560,7 +560,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
        end do

        if(nt <= 2) then
-          sze = fullinteresting(0) 
+          sze = fullinteresting(0)
          if (sze+1 == size(fullinteresting)) then
            allocate (tmp_array(0:sze))
            tmp_array(0:sze) = fullinteresting(0:sze)
@ -577,7 +577,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
      allocate (fullminilist (N_int, 2, fullinteresting(0)), &
                    minilist (N_int, 2,     interesting(0)) )
      if(pert_2rdm)then
-        allocate(coef_fullminilist_rev(N_states,fullinteresting(0))) 
+        allocate(coef_fullminilist_rev(N_states,fullinteresting(0)))
        do i=1,fullinteresting(0)
          do j = 1, N_states
            coef_fullminilist_rev(j,i) = psi_coef_sorted(fullinteresting(i),j)
@ -588,7 +588,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
      do i=1,fullinteresting(0)
        fullminilist(1:N_int,1:2,i) = psi_det_sorted(1:N_int,1:2,fullinteresting(i))
      enddo
-      
+
      do i=1,interesting(0)
        minilist(1:N_int,1:2,i) = psi_det_sorted(1:N_int,1:2,interesting(i))
      enddo
@ -624,21 +624,21 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
              monoAdo = .false.
            end if
          end if
-          
+
          maskInd = maskInd + 1
          if(mod(maskInd, csubset) == (subset-1)) then
-            
+
            call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting)
            if(fullMatch) cycle
 ! !$OMP CRITICAL
 !  print *,  'Step3: ', i_generator, h1, interesting(0)
 ! !$OMP END CRITICAL
-            
+
            call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting)
-            
+
            if(.not.pert_2rdm)then
             call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm, mat, buf)
-            else 
+            else
             call fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm, mat, buf,fullminilist, coef_fullminilist_rev, fullinteresting(0))
            endif
          end if
@ -682,7 +682,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
  double precision, allocatable :: values(:)
  integer, allocatable          :: keys(:,:)
  integer                       :: nkeys
-  
+

  if(sp == 3) then
    s1 = 1
@ -712,7 +712,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
 ! to a determinant of the future. In that case, the determinant will be
 ! detected as already generated when generating in the future with a
 ! double excitation.
-!     
+!
 !      if (.not.do_singles) then
 !        if ((h1 == p1) .or. (h2 == p2)) then
 !          cycle
@ -783,6 +783,8 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
        norm(istate) = norm(istate) + coef * coef

 !!!DEBUG
+!        pt2(istate) = pt2(istate) - e_pert + alpha_h_psi**2/delta_E
+!
 !        integer :: k
 !        double precision :: alpha_h_psi_2,hij
 !        alpha_h_psi_2 = 0.d0
@ -792,7 +794,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
 !        enddo
 !        if(dabs(alpha_h_psi_2 - alpha_h_psi).gt.1.d-12)then
 !         call debug_det(psi_det_generators(1,1,i_generator),N_int)
-!         call debug_det(det,N_int)                                                                                        
+!         call debug_det(det,N_int)
 !         print*,'alpha_h_psi,alpha_h_psi_2 = ',alpha_h_psi,alpha_h_psi_2
 !         stop
 !        endif
@ -816,7 +818,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d


      if(pseudo_sym)then
-        if(dabs(mat(1, p1, p2)).lt.thresh_sym)then 
+        if(dabs(mat(1, p1, p2)).lt.thresh_sym)then
          w = 0.d0
        endif
      endif
@ -857,7 +859,7 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
    negMask(i,2) = not(mask(i,2))
  end do

-  do i=1, N_sel 
+  do i=1, N_sel
    if (interesting(i) < 0) then
      stop 'prefetch interesting(i) and det(i)'
    endif
@ -1210,7 +1212,7 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
        endif
      end if
 !    enddo
-!      
+!
      putj = p2
 !    do puti=1,mo_num !HOT
      if(.not. banned(putj,puti,bant)) then
@ -1573,15 +1575,15 @@ subroutine get_d0_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
  double precision, intent(in) :: coefs(N_states)
  double precision, intent(inout) :: mat(N_states, mo_num, mo_num)
  integer, intent(in) :: h(0:2,2), p(0:4,2), sp
-  
+
  integer :: i, j, s, h1, h2, p1, p2, puti, putj
  double precision :: hij, phase
  double precision, external :: get_phase_bi, mo_two_e_integral
  logical :: ok
-  
+
  integer :: bant
  bant = 1
-  
+

  if(sp == 3) then ! AB
    h1 = p(1,1)
@ -1619,7 +1621,7 @@ subroutine get_d0_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
      end do
    end do
  end if
-end 
+end

 subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
  use bitmasks
@ -1639,27 +1641,27 @@ subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
  logical, allocatable           :: lbanned(:,:)
  integer                        :: puti, putj, ma, mi, s1, s2, i, i1, i2, j
  integer                        :: hfix, pfix, h1, h2, p1, p2, ib
-  
+
  integer, parameter             :: turn2(2) = (/2,1/)
  integer, parameter             :: turn3(2,3) = reshape((/2,3,  1,3, 1,2/), (/2,3/))
-  
+
  integer                        :: bant
-  
-  
+
+
  allocate (lbanned(mo_num, 2))
  lbanned = bannedOrb
-    
+
  do i=1, p(0,1)
    lbanned(p(i,1), 1) = .true.
  end do
  do i=1, p(0,2)
    lbanned(p(i,2), 2) = .true.
  end do
-  
+
  ma = 1
  if(p(0,2) >= 2) ma = 2
  mi = turn2(ma)
-  
+
  bant = 1

  if(sp == 3) then
@ -1682,7 +1684,7 @@ subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
        tmp_row(1:N_states,putj) += hij * coefs(1:N_states)
      end do

-      if(ma == 1) then           
+      if(ma == 1) then
        mat(1:N_states,1:mo_num,puti) += tmp_row(1:N_states,1:mo_num)
      else
        mat(1:N_states,puti,1:mo_num) += tmp_row(1:N_states,1:mo_num)
@ -1701,14 +1703,14 @@ subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
        hij = mo_two_e_integral(p2,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix, N_int)
        tmp_row(:,puti) += hij * coefs(:)
      end if
-      
+
      putj = p2
      if(.not. banned(putj,puti,bant)) then
        hij = mo_two_e_integral(p1,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix, N_int)
        tmp_row2(:,puti) += hij * coefs(:)
      end if
    end do
-    
+
    if(mi == 1) then
      mat(:,:,p1) += tmp_row(:,:)
      mat(:,:,p2) += tmp_row2(:,:)
@ -1752,7 +1754,7 @@ subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
          hij = mo_two_e_integral(pfix, p1, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1, N_int)
          tmp_row(:,puti) += hij * coefs(:)
        end if
-        
+
        putj = p1
        if(.not. banned(puti,putj,1)) then
          hij = mo_two_e_integral(pfix, p2, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2, N_int)
@ -1788,7 +1790,7 @@ subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
        mat(:, p1, p2) += coefs(:) * hij
      end do
    end do
-end 
+end

 subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
  use bitmasks
@ -1800,30 +1802,30 @@ subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
  double precision, intent(in) :: coefs(N_states)
  double precision, intent(inout) :: mat(N_states, mo_num, mo_num)
  integer, intent(in) :: h(0:2,2), p(0:4,2), sp
-  
+
  double precision, external :: get_phase_bi, mo_two_e_integral
-  
+
  integer :: i, j, tip, ma, mi, puti, putj
  integer :: h1, h2, p1, p2, i1, i2
  double precision :: hij, phase
-  
+
  integer, parameter:: turn2d(2,3,4) = reshape((/0,0, 0,0, 0,0,  3,4, 0,0, 0,0,  2,4, 1,4, 0,0,  2,3, 1,3, 1,2 /), (/2,3,4/))
  integer, parameter :: turn2(2) = (/2, 1/)
  integer, parameter :: turn3(2,3) = reshape((/2,3,  1,3, 1,2/), (/2,3/))
-  
+
  integer :: bant
  bant = 1

  tip = p(0,1) * p(0,2)
-  
+
  ma = sp
  if(p(0,1) > p(0,2)) ma = 1
  if(p(0,1) < p(0,2)) ma = 2
  mi = mod(ma, 2) + 1
-  
+
  if(sp == 3) then
    if(ma == 2) bant = 2
-    
+
    if(tip == 3) then
      puti = p(1, mi)
      do i = 1, 3
@ -1835,7 +1837,7 @@ subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
        p2 = p(i2, ma)
        h1 = h(1, ma)
        h2 = h(2, ma)
-        
+
        hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int)
        if(ma == 1) then
          mat(:, putj, puti) += coefs(:) * hij
@ -1851,10 +1853,10 @@ subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
        p2 = p(turn2(j), 2)
        do i = 1,2
          puti = p(i, 1)
-          
+
          if(banned(puti,putj,bant)) cycle
          p1 = p(turn2(i), 1)
-          
+
          hij = mo_two_e_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2,N_int)
          mat(:, puti, putj) += coefs(:) * hij
        end do
@ -1870,7 +1872,7 @@ subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
      do j=i+1,4
        putj = p(j, ma)
        if(banned(puti,putj,1)) cycle
-        
+
        i1 = turn2d(1, i, j)
        i2 = turn2d(2, i, j)
        p1 = p(i1, ma)
@ -1888,7 +1890,7 @@ subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
        putj = p(turn3(2,i), ma)
        if(banned(puti,putj,1)) cycle
        p2 = p(i, ma)
-        
+
        hij = mo_two_e_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2,N_int)
        mat(:, min(puti, putj), max(puti, putj)) += coefs(:) * hij
      end do
@ -1905,6 +1907,6 @@ subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
      end if
    end if
  end if
-end 
+end


--- a/src/cis/20.cis.bats
+++ b/src/cis/20.cis.bats
@ -64,7 +64,7 @@ function run() {

@test "SO" { # 1.9667s 2.91234s
  [[ -n $TRAVIS ]] && skip
-  run so.ezfio -25.7502102903664 -25.586265109319484 -25.582920204099572
+  run so.ezfio -25.750224071640112 -25.586278842164113 -25.582933929660470
 }

@test "OH" { # 2.201s 2.65573s
--- a/src/cis/h_apply.irp.f
+++ b/src/cis/h_apply.irp.f
@ -1,14 +1,14 @@
 ! Generates subroutine H_apply_cis
 ! --------------------------------

-BEGIN_SHELL [ /usr/bin/env python2 ]
+BEGIN_SHELL [ /usr/bin/env python3 ]
 from generate_h_apply import H_apply
 H = H_apply("cis",do_double_exc=False)
-print H
+print(H)

 H = H_apply("cis_sym",do_double_exc=False)
 H.filter_only_connected_to_hf()
-print H
+print(H)

 END_SHELL

--- a/src/cisd/h_apply.irp.f
+++ b/src/cisd/h_apply.irp.f
@ -1,13 +1,13 @@
 ! Generates subroutine H_apply_cisd
 ! ----------------------------------

-BEGIN_SHELL [ /usr/bin/env python2 ]
+BEGIN_SHELL [ /usr/bin/env python3 ]
 from generate_h_apply import H_apply
 H = H_apply("cisd",do_double_exc=True)
-print H
+print(H)

 H = H_apply("cisd_sym",do_double_exc=True)
 H.filter_only_connected_to_hf()
-print H
+print(H)
 END_SHELL

--- a/src/davidson/diagonalize_ci.irp.f
+++ b/src/davidson/diagonalize_ci.irp.f
@ -118,22 +118,22 @@ END_PROVIDER
       call u_0_S2_u_0(s2_eigvalues,eigenvectors,N_det,psi_det,N_int,&
         N_det,size(eigenvectors,1))
       if (only_expected_s2) then
-          do j=1,N_det
-            ! Select at least n_states states with S^2 values closed to "expected_s2"
-            if(dabs(s2_eigvalues(j)-expected_s2).le.0.5d0)then
-              i_state +=1
-              index_good_state_array(i_state) = j
-              good_state_array(j) = .True.
-            endif
-            if(i_state.eq.N_states) then
-              exit
-            endif
-          enddo
-       else
-          do j=1,N_det
-             index_good_state_array(j) = j
+         do j=1,N_det
+           ! Select at least n_states states with S^2 values closed to "expected_s2"
+           if(dabs(s2_eigvalues(j)-expected_s2).le.0.5d0)then
+             i_state +=1
+             index_good_state_array(i_state) = j
             good_state_array(j) = .True.
-          enddo
+           endif
+           if(i_state.eq.N_states) then
+             exit
+           endif
+         enddo
+       else
+         do j=1,N_det
+           index_good_state_array(j) = j
+           good_state_array(j) = .True.
+         enddo
       endif
       if(i_state .ne.0)then
         ! Fill the first "i_state" states that have a correct S^2 value
@ -163,7 +163,7 @@ END_PROVIDER
         print*,'!!!!!!!!   WARNING  !!!!!!!!!'
         print*,'  Within the ',N_det,'determinants selected'
         print*,'  and the ',N_states_diag,'states requested'
-         print*,'  We did not find any state with S^2 values close to ',expected_s2
+         print*,'  We did not find only states with S^2 values close to ',expected_s2
         print*,'  We will then set the first N_states eigenvectors of the H matrix'
         print*,'  as the CI_eigenvectors'
         print*,'  You should consider more states and maybe ask for s2_eig to be .True. or just enlarge the CI space'
@ -179,11 +179,11 @@ END_PROVIDER
       deallocate(index_good_state_array,good_state_array)
       deallocate(s2_eigvalues)
     else
-       call lapack_diag(eigenvalues,eigenvectors,                      &
+       call lapack_diag(eigenvalues,eigenvectors,                    &
           H_matrix_all_dets,size(H_matrix_all_dets,1),N_det)
       CI_electronic_energy(:) = 0.d0
-       call u_0_S2_u_0(CI_s2,eigenvectors,N_det,psi_det,N_int,&
-          min(N_det,N_states_diag),size(eigenvectors,1))
+       call u_0_S2_u_0(CI_s2,eigenvectors,N_det,psi_det,N_int,       &
+           min(N_det,N_states_diag),size(eigenvectors,1))
       ! Select the "N_states_diag" states of lowest energy
       do j=1,min(N_det,N_states_diag)
         do i=1,N_det
@ -213,7 +213,7 @@ subroutine diagonalize_CI
 !  Replace the coefficients of the |CI| states by the coefficients of the
 !  eigenstates of the |CI| matrix.
  END_DOC
-  integer :: i,j
+  integer                        :: i,j
  do j=1,N_states
    do i=1,N_det
      psi_coef(i,j) = CI_eigenvectors(i,j)
--- a/src/density_for_dft/EZFIO.cfg
+++ b/src/density_for_dft/EZFIO.cfg
@ -1,25 +1,23 @@
 [density_for_dft]
 type: character*(32)
-doc: Type of density used for DFT calculation. If set to WFT , it uses the density of the wave function stored in (psi_det,psi_coef). If set to input_density it uses the one-body dm stored in aux_quantities/ . If set to damping_rs_dft it uses the damped density between WFT and input_density. In the ks_scf and rs_ks_scf programs, it is set to WFT. 
+doc: Type of density used for DFT calculation. If set to WFT , it uses the density of the wave function stored in (psi_det,psi_coef). If set to input_density it uses the one-body dm stored in aux_quantities/ . If set to damping_rs_dft it uses the damped density between WFT and input_density. In the ks_scf and rs_ks_scf programs, it is set to WFT.
 interface: ezfio, provider, ocaml
-default: WFT 
+default: WFT

 [damping_for_rs_dft]
 type: double precision
-doc: damping factor for the density used in RSFT. 
+doc: damping factor for the density used in RSFT.
 interface: ezfio,provider,ocaml
 default: 0.5

 [no_core_density]
 type: character*(32)
-doc: Type of density
-doc: if [no_core_dm] then all elements of the density matrix involving at least one orbital set as core are set to zero
+doc: Type of density. If [no_core_dm] then all elements of the density matrix involving at least one orbital set as core are set to zero
 interface: ezfio, provider, ocaml
 default: full_density

 [normalize_dm]
 type: logical
-doc: Type of density
-doc: if .True., then you normalize the no_core_dm to elec_alpha_num - n_core_orb  and elec_beta_num - n_core_orb
+doc: Type of density. If .True., then you normalize the no_core_dm to elec_alpha_num - n_core_orb  and elec_beta_num - n_core_orb
 interface: ezfio, provider, ocaml
 default: True
--- a/src/determinants/EZFIO.cfg
+++ b/src/determinants/EZFIO.cfg
@ -76,7 +76,6 @@ type: integer
 interface: ezfio
 doc: Number of determinants to print in qp_edit
 type: integer
-interface: ezfio

 [psi_coef]
 interface: ezfio
--- a/src/determinants/h_apply.irp.f
+++ b/src/determinants/h_apply.irp.f
@ -342,139 +342,3 @@ subroutine fill_H_apply_buffer_no_selection(n_selected,det_buffer,Nint,iproc)
  call omp_unset_lock(H_apply_buffer_lock(1,iproc))
 end

-subroutine push_pt2(zmq_socket_push,pt2,norm_pert,H_pert_diag,i_generator,N_st,task_id)
-  use f77_zmq
-  implicit none
-  BEGIN_DOC
-! Push |PT2| calculation to the collector
-  END_DOC
-  integer(ZMQ_PTR), intent(in)   :: zmq_socket_push
-  integer, intent(in)            :: N_st, i_generator
-  double precision, intent(in)   :: pt2(N_st), norm_pert(N_st), H_pert_diag(N_st)
-  integer, intent(in)            :: task_id
-  integer :: rc
-
-  rc = f77_zmq_send( zmq_socket_push, 1, 4, ZMQ_SNDMORE)
-  if (rc /= 4) then
-    print *, irp_here,  'f77_zmq_send( zmq_socket_push, 1, 4, ZMQ_SNDMORE)'
-    stop 'error'
-  endif
-
-  rc = f77_zmq_send( zmq_socket_push, pt2, 8*N_st, ZMQ_SNDMORE)
-  if (rc /= 8*N_st) then
-    print *, irp_here,  'f77_zmq_send( zmq_socket_push, pt2, 8*N_st, ZMQ_SNDMORE)'
-    stop 'error'
-  endif
-
-  rc = f77_zmq_send( zmq_socket_push, norm_pert, 8*N_st, ZMQ_SNDMORE)
-  if (rc /= 8*N_st) then
-    print *, irp_here,  'f77_zmq_send( zmq_socket_push, norm_pert, 8*N_st, ZMQ_SNDMORE)'
-    stop 'error'
-  endif
-
-  rc = f77_zmq_send( zmq_socket_push, H_pert_diag, 8*N_st, ZMQ_SNDMORE)
-  if (rc /= 8*N_st) then
-    print *, irp_here,  'f77_zmq_send( zmq_socket_push, H_pert_diag, 8*N_st, ZMQ_SNDMORE)'
-    stop 'error'
-  endif
-
-  rc = f77_zmq_send( zmq_socket_push, i_generator, 4, ZMQ_SNDMORE)
-  if (rc /= 4) then
-    print *, irp_here,  'f77_zmq_send( zmq_socket_push, i_generator, 4, 0)'
-    stop 'error'
-  endif
-
-  rc = f77_zmq_send( zmq_socket_push, task_id, 4, 0)
-  if (rc /= 4) then
-    print *, irp_here,  'f77_zmq_send( zmq_socket_push, task_id, 4, 0)'
-    stop 'error'
-  endif
-
-! Activate if zmq_socket_push is a REQ
-IRP_IF ZMQ_PUSH
-IRP_ELSE
-  integer :: idummy
-  rc = f77_zmq_recv( zmq_socket_push, idummy, 4, 0)
-  if (rc /= 4) then
-    print *, irp_here, 'f77_zmq_send( zmq_socket_push, idummy, 4, 0)'
-    stop 'error'
-  endif
-IRP_ENDIF
-
-end
-
-subroutine pull_pt2(zmq_socket_pull,pt2,norm_pert,H_pert_diag,i_generator,N_st,n,task_id)
-  use f77_zmq
-  implicit none
-  BEGIN_DOC
-! Pull |PT2| calculation in the collector
-  END_DOC
-  integer(ZMQ_PTR), intent(in)   :: zmq_socket_pull
-  integer, intent(in)            :: N_st
-  double precision, intent(out)  :: pt2(N_st), norm_pert(N_st), H_pert_diag(N_st)
-  integer, intent(out)           :: task_id
-  integer, intent(out)           :: n, i_generator
-  integer                        :: rc
-
-  n=0
-  rc = f77_zmq_recv( zmq_socket_pull, n, 4, 0)
-  if (rc == -1) then
-    n=9
-    return
-  endif
-  if (rc /= 4) then
-    print *, irp_here,  'f77_zmq_recv( zmq_socket_pull, n, 4, 0)'
-    stop 'error'
-  endif
-
-  if (n > 0) then
-
-    rc = f77_zmq_recv( zmq_socket_pull, pt2(1), 8*N_st, 0)
-    if (rc /= 8*N_st) then
-      print *,  ''
-      print *,  ''
-      print *,  ''
-      print *, irp_here,  'f77_zmq_recv( zmq_socket_pull, pt2(1) , 8*N_st, 0)'
-      print *,  rc
-      stop 'error'
-    endif
-
-    rc = f77_zmq_recv( zmq_socket_pull, norm_pert(1), 8*N_st, 0)
-    if (rc /= 8*N_st) then
-      print *, irp_here,  'f77_zmq_recv( zmq_socket_pull, norm_pert(1,1), 8*N_st)'
-      stop 'error'
-    endif
-
-    rc = f77_zmq_recv( zmq_socket_pull, H_pert_diag(1), 8*N_st, 0)
-    if (rc /= 8*N_st) then
-      print *, irp_here,  'f77_zmq_recv( zmq_socket_pull, H_pert_diag(1,1), 8*N_st)'
-      stop 'error'
-    endif
-
-    rc = f77_zmq_recv( zmq_socket_pull, i_generator, 4, 0)
-    if (rc /= 4) then
-      print *, irp_here,  'f77_zmq_recv( zmq_socket_pull, i_generator, 4, 0)'
-      stop 'error'
-    endif
-
-    rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)
-    if (rc /= 4) then
-      print *, irp_here,  'f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)'
-      stop 'error'
-    endif
-
-  endif
-
-! Activate if zmq_socket_pull is a REP
-IRP_IF ZMQ_PUSH
-IRP_ELSE
-  rc = f77_zmq_send( zmq_socket_pull, 0, 4, 0)
-  if (rc /= 4) then
-    print *, irp_here,  'f77_zmq_send( zmq_socket_pull, 0, 4, 0)'
-    stop 'error'
-  endif
-IRP_ENDIF
-
-end
-
-
--- a/src/determinants/h_apply.template.f
+++ b/src/determinants/h_apply.template.f
@ -243,7 +243,7 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl
      ! Build array of the non-zero integrals of second excitation
      $filter_integrals

-      if (ispin == 1) then
+        if (ispin == 1) then
        integer                        :: jjj

        i=0
@ -285,7 +285,7 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl
          $only_1h_double
          $only_1p_double
          $only_2h1p_double
-          $filter_only_connected_to_hf_double 
+          $filter_only_connected_to_hf_double
          key_idx += 1
          do k=1,N_int
            keys_out(k,1,key_idx) = key(k,1)
@ -497,7 +497,7 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generato
      $filter_only_1h1p_single
      $filter_only_1h2p_single
      $filter_only_2h2p_single
-      $filter_only_connected_to_hf_single 
+      $filter_only_connected_to_hf_single
      key_idx += 1
      do k=1,N_int
        keys_out(k,1,key_idx) = hole(k,1)
--- a/src/determinants/h_apply_zmq.template.f
+++ b/src/determinants/h_apply_zmq.template.f
@ -1,289 +0,0 @@
-subroutine $subroutine($params_main)
-  implicit none
-  use omp_lib
-  use bitmasks
-  use f77_zmq
-  BEGIN_DOC
-  ! Calls H_apply on the |HF| determinant and selects all connected single and double
-  ! excitations (of the same symmetry). Auto-generated by the :file:`generate_h_apply` script.
-  END_DOC
-
-  $decls_main
-
-  integer                        :: i
-  integer                        :: i_generator
-  double precision               :: wall_0, wall_1
-  integer(bit_kind), allocatable :: mask(:,:,:)
-  integer                        :: ispin, k
-  integer                        :: rc
-  character*(512)                :: task
-  double precision, allocatable  :: fock_diag_tmp(:,:)
-
-  $initialization
-  PROVIDE H_apply_buffer_allocated mo_two_e_integrals_in_map psi_det_generators psi_coef_generators
-
-  integer(ZMQ_PTR), external     :: new_zmq_pair_socket
-  integer(ZMQ_PTR)               :: zmq_socket_pair, zmq_socket_pull
-
-  integer(ZMQ_PTR) :: zmq_to_qp_run_socket
-  double precision, allocatable :: pt2_generators(:,:), norm_pert_generators(:,:)
-  double precision, allocatable :: H_pert_diag_generators(:,:)
-  double precision              :: energy(N_st)
-
-  call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'$subroutine')
-  zmq_socket_pair = new_zmq_pair_socket(.True.)
-
-  integer, external              :: zmq_put_psi
-  integer, external              :: zmq_put_N_det_generators
-  integer, external              :: zmq_put_N_det_selectors
-  integer, external              :: zmq_put_dvector
-
-  if (zmq_put_psi(zmq_to_qp_run_socket,1) == -1) then
-    stop 'Unable to put psi on ZMQ server'
-  endif
-  if (zmq_put_N_det_generators(zmq_to_qp_run_socket, 1) == -1) then
-    stop 'Unable to put N_det_generators on ZMQ server'
-  endif
-  if (zmq_put_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) then
-    stop 'Unable to put N_det_selectors on ZMQ server'
-  endif
-  if (zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',energy,size(energy)) == -1) then
-    stop 'Unable to put energy on ZMQ server'
-  endif
-
-  do i_generator=1,N_det_generators
-    $skip
-    write(task,*) i_generator
-    integer, external :: add_task_to_taskserver
-    if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task)) == -1) then
-      stop 'Unable to add task to taskserver'
-    endif
-  enddo
-
-  allocate ( pt2_generators(N_states,N_det_generators), &
-       norm_pert_generators(N_states,N_det_generators), &
-     H_pert_diag_generators(N_states,N_det_generators) )
-
-  PROVIDE nproc N_states
-  !$OMP PARALLEL DEFAULT(NONE) &
-  !$OMP PRIVATE(i) &
-  !$OMP SHARED(zmq_socket_pair,N_states, pt2_generators, norm_pert_generators, H_pert_diag_generators, n, task_id, i_generator,zmq_socket_pull)  &
-  !$OMP num_threads(nproc+1)
-      i = omp_get_thread_num()
-      if (i == 0) then
-        call  $subroutine_collector(zmq_socket_pull)
-        integer :: n, task_id
-        call pull_pt2(zmq_socket_pair, pt2_generators, norm_pert_generators, H_pert_diag_generators, i_generator, size(pt2_generators), n, task_id)
-      else
-        call $subroutine_slave_inproc(i)
-      endif
-  !$OMP END PARALLEL
-
-
-  call end_zmq_pair_socket(zmq_socket_pair)
-  call end_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'$subroutine')
-
-
-  $copy_buffer
-  $generate_psi_guess
-
-  deallocate ( pt2_generators, norm_pert_generators, H_pert_diag_generators)
-end
-
-subroutine $subroutine_slave_tcp(iproc)
-  implicit none
-  integer, intent(in) :: iproc
-  BEGIN_DOC
-! Computes a buffer over the network
-  END_DOC
-  call $subroutine_slave(0,iproc)
-end
-
-subroutine $subroutine_slave_inproc(iproc)
-  implicit none
-  integer, intent(in) :: iproc
-  BEGIN_DOC
-! Computes a buffer using threads
-  END_DOC
-  call $subroutine_slave(1,iproc)
-end
-
-
-subroutine $subroutine_slave(thread, iproc)
-  implicit none
-  use omp_lib
-  use bitmasks
-  use f77_zmq
-  integer, intent(in)            :: thread
-  BEGIN_DOC
-  ! Calls H_apply on the HF determinant and selects all connected single and double
-  ! excitations (of the same symmetry). Auto-generated by the :file:`generate_h_apply` script.
-  END_DOC
-
-  integer, intent(in)            :: iproc
-  integer                        :: i_generator
-  double precision               :: wall_0, wall_1
-  integer(bit_kind), allocatable :: mask(:,:,:)
-  integer                        :: ispin, k
-  double precision, allocatable  :: fock_diag_tmp(:,:)
-  double precision, allocatable  :: pt2(:), norm_pert(:), H_pert_diag(:)
-
-  integer                        :: worker_id, task_id, rc, N_st
-  character*(512)                :: task
-  integer(ZMQ_PTR),external      :: new_zmq_to_qp_run_socket
-  integer(ZMQ_PTR)               :: zmq_to_qp_run_socket
-  integer(ZMQ_PTR),external      :: new_zmq_push_socket
-  integer(ZMQ_PTR)               :: zmq_socket_push
-
-  zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
-
-  integer, external              :: connect_to_taskserver
-  if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then
-    call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
-    return
-  endif
-
-  zmq_socket_push = new_zmq_push_socket(thread)
-
-  N_st = N_states
-  allocate( pt2(N_st), norm_pert(N_st), H_pert_diag(N_st), &
-            mask(N_int,2,6), fock_diag_tmp(2,mo_num+1) )
-
-  do
-    integer, external :: get_task_from_taskserver
-    if (get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task) == -1) then
-      exit
-    endif
-    if (task_id == 0) exit
-    read(task,*) i_generator
-
-    ! Compute diagonal of the Fock matrix
-    call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int)
-
-    pt2 = 0.d0
-    norm_pert = 0.d0
-    H_pert_diag = 0.d0
-
-    ! Create bit masks for holes and particles
-    do ispin=1,2
-      do k=1,N_int
-        mask(k,ispin,s_hole) =                                      &
-            iand(generators_bitmask(k,ispin,s_hole,i_bitmask_gen),  &
-            psi_det_generators(k,ispin,i_generator) )
-        mask(k,ispin,s_part) =                                      &
-            iand(generators_bitmask(k,ispin,s_part,i_bitmask_gen),  &
-            not(psi_det_generators(k,ispin,i_generator)) )
-        mask(k,ispin,d_hole1) =                                      &
-            iand(generators_bitmask(k,ispin,d_hole1,i_bitmask_gen),  &
-            psi_det_generators(k,ispin,i_generator) )
-        mask(k,ispin,d_part1) =                                      &
-            iand(generators_bitmask(k,ispin,d_part1,i_bitmask_gen),  &
-            not(psi_det_generators(k,ispin,i_generator)) )
-        mask(k,ispin,d_hole2) =                                      &
-            iand(generators_bitmask(k,ispin,d_hole2,i_bitmask_gen),  &
-            psi_det_generators(k,ispin,i_generator) )
-        mask(k,ispin,d_part2) =                                      &
-            iand(generators_bitmask(k,ispin,d_part2,i_bitmask_gen),  &
-            not (psi_det_generators(k,ispin,i_generator)) )
-      enddo
-    enddo
-
-    if($do_double_excitations)then
-      call $subroutine_diexc(psi_det_generators(1,1,i_generator),    &
-        psi_det_generators(1,1,1),                                   &
-        mask(1,1,d_hole1), mask(1,1,d_part1),                        &
-        mask(1,1,d_hole2), mask(1,1,d_part2),                        &
-        fock_diag_tmp, i_generator, iproc $params_post)
-    endif
-    if($do_mono_excitations)then
-      call $subroutine_monoexc(psi_det_generators(1,1,i_generator),  &
-        mask(1,1,s_hole ), mask(1,1,s_part ),                        &
-        fock_diag_tmp, i_generator, iproc $params_post)
-    endif
-
-    integer, external :: task_done_to_taskserver
-    if (task_done_to_taskserver(zmq_to_qp_run_socket, worker_id, task_id) == -1) then
-        print *,  irp_here, ': Unable to send task_done'
-    endif
-    call push_pt2(zmq_socket_push,pt2,norm_pert,H_pert_diag,i_generator,N_st,task_id)
-
-  enddo
-
-  deallocate( mask, fock_diag_tmp, pt2, norm_pert, H_pert_diag )
-
-
-  integer, external              :: disconnect_from_taskserver
-  if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) == -1) then
-    continue
-  endif
-  call end_zmq_push_socket(zmq_socket_push,thread)
-  call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
-
-end
-
-subroutine $subroutine_collector(zmq_socket_pull)
-  use f77_zmq
-  implicit none
-  BEGIN_DOC
-! Collects results from the selection in an array of generators
-  END_DOC
-
-  integer :: k, rc
-
-  integer(ZMQ_PTR), external     :: new_zmq_pull_socket
-  integer(ZMQ_PTR), intent(in)   :: zmq_socket_pull
-  integer*8                      :: control, accu
-  integer                        :: n, more, task_id, i_generator
-
-  integer(ZMQ_PTR),external      :: new_zmq_to_qp_run_socket
-  integer(ZMQ_PTR)               :: zmq_to_qp_run_socket
-
-  zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
-
-  double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
-  double precision, allocatable :: pt2_result(:,:), norm_pert_result(:,:), H_pert_diag_result(:,:)
-  allocate (pt2(N_states), norm_pert(N_states), H_pert_diag(N_states))
-  allocate (pt2_result(N_states,N_det_generators), norm_pert_result(N_states,N_det_generators), &
-            H_pert_diag_result(N_states,N_det_generators))
-
-  pt2_result = 0.d0
-  norm_pert_result = 0.d0
-  H_pert_diag_result = 0.d0
-  accu = 0_8
-  more = 1
-  do while (more == 1)
-
-    call pull_pt2(zmq_socket_pull, pt2, norm_pert, H_pert_diag, i_generator, N_states, n, task_id)
-    if (n > 0) then
-      do k=1,N_states
-        pt2_result(k,i_generator) = pt2(k)
-        norm_pert_result(k,i_generator) = norm_pert(k)
-        H_pert_diag_result(k,i_generator) = H_pert_diag(k)
-      enddo
-      accu = accu + 1_8
-      integer, external :: zmq_delete_task
-      if (zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more) == -1) then
-        stop 'Unable to delete task'
-      endif
-    endif
-
-  enddo
-
-  call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
-
-
-  integer(ZMQ_PTR), external     :: new_zmq_pair_socket
-  integer(ZMQ_PTR)               :: socket_result
-
-  socket_result = new_zmq_pair_socket(.False.)
-
-  call push_pt2(socket_result, pt2_result, norm_pert_result, H_pert_diag_result, i_generator, &
-     N_states*N_det_generators,0)
-
-  deallocate (pt2, norm_pert, H_pert_diag, pt2_result, norm_pert_result, H_pert_diag_result)
-
-  call end_zmq_pair_socket(socket_result)
-
-end
-
-
--- a/src/determinants/occ_pattern.irp.f
+++ b/src/determinants/occ_pattern.irp.f
@ -424,7 +424,7 @@ BEGIN_PROVIDER [ double precision, weight_occ_pattern_average, (N_occ_pattern) ]
 enddo
 END_PROVIDER

- BEGIN_PROVIDER [ double precision, psi_occ_pattern_sorted, (N_int,2,N_occ_pattern) ]
+ BEGIN_PROVIDER [ integer(bit_kind), psi_occ_pattern_sorted, (N_int,2,N_occ_pattern) ]
 &BEGIN_PROVIDER [ double precision, weight_occ_pattern_average_sorted, (N_occ_pattern) ]
 &BEGIN_PROVIDER [ integer, psi_occ_pattern_sorted_order, (N_occ_pattern) ]
 &BEGIN_PROVIDER [ integer, psi_occ_pattern_sorted_order_reverse, (N_occ_pattern) ]
--- a/src/dft_one_e/e_xc_general.irp.f
+++ b/src/dft_one_e/e_xc_general.irp.f
@ -3,8 +3,8 @@ BEGIN_PROVIDER [double precision, energy_x, (N_states)]
  BEGIN_DOC
  ! correlation energies general providers.
  END_DOC
- 
- BEGIN_SHELL [ /usr/bin/env python2 ]
+
+ BEGIN_SHELL [ /usr/bin/env python3 ]
 import os
 import glob
 from qp_path import QP_SRC
@ -13,32 +13,32 @@ os.chdir(funcdir)
 functionals = map(lambda x : x.replace(".irp.f",""), glob.glob("*.irp.f"))
 prefix = ""
 for f in functionals:
-  print """
+  print("""
  %sif (trim(exchange_functional) == '%s') then
-    energy_x = (1.d0 - HF_exchange ) * energy_x_%s"""%(prefix, f, f)
+    energy_x = (1.d0 - HF_exchange ) * energy_x_%s"""%(prefix, f, f))
  prefix = "else "
-print """
+print("""
  else
   print *, 'exchange functional required does not exist ...'
   print *, 'exchange_functional ',exchange_functional
-   stop"""
-print "endif"
+   stop""")
+print("endif")

 END_SHELL
- 
- 
+
+
 END_PROVIDER
- 
- 
- 
- 
+
+
+
+
 BEGIN_PROVIDER [double precision, energy_c, (N_states)]
  implicit none
  BEGIN_DOC
  ! correlation and exchange energies general providers.
  END_DOC
- 
- BEGIN_SHELL [ /usr/bin/env python2 ]
+
+ BEGIN_SHELL [ /usr/bin/env python3 ]
 import os
 import glob
 from qp_path import QP_SRC
@ -47,19 +47,19 @@ os.chdir(funcdir)
 functionals = map(lambda x : x.replace(".irp.f",""), glob.glob("*.irp.f"))
 prefix = ""
 for f in functionals:
-  print """
+  print("""
  %sif (trim(correlation_functional) == '%s') then
-    energy_c = energy_c_%s"""%(prefix, f, f)
+    energy_c = energy_c_%s"""%(prefix, f, f) )
  prefix = "else "

-print """
+print("""
  else
   print*, 'Correlation functional required does not exist ...'
   print*,'correlation_functional ',correlation_functional
-   stop"""
-print "endif"
+   stop""")
+print("endif")

 END_SHELL
- 
+
 END_PROVIDER

--- a/src/dft_one_e/pot_general.irp.f
+++ b/src/dft_one_e/pot_general.irp.f
@ -4,8 +4,8 @@
  BEGIN_DOC
 ! general providers for the alpha/beta exchange potentials on the AO basis
  END_DOC
- 
- BEGIN_SHELL [ /usr/bin/env python2 ]
+
+ BEGIN_SHELL [ /usr/bin/env python3 ]
 import os
 import glob
 from qp_path import QP_SRC
@ -15,33 +15,33 @@ functionals = map(lambda x : x.replace(".irp.f",""), glob.glob("*.irp.f"))

 prefix = ""
 for f in functionals:
-  print """
+  print("""
  %sif (trim(exchange_functional) == '%s') then
    potential_x_alpha_ao = ( 1.d0 - HF_exchange ) * potential_x_alpha_ao_%s
-    potential_x_beta_ao  = ( 1.d0 - HF_exchange ) * potential_x_beta_ao_%s"""%(prefix, f, f, f)
+    potential_x_beta_ao  = ( 1.d0 - HF_exchange ) * potential_x_beta_ao_%s"""%(prefix, f, f, f) )
  prefix = "else "
-print """
+print("""
  else
   print*, 'exchange functional required does not exist ...'
   print*,'exchange_functional ',exchange_functional
-   stop"""
-print "endif"
+   stop""")
+print("endif")

 END_SHELL
- 
- 
+
+
 END_PROVIDER
- 
- 
- 
+
+
+
  BEGIN_PROVIDER [double precision, potential_c_alpha_ao,(ao_num,ao_num,N_states)]
 &BEGIN_PROVIDER [double precision, potential_c_beta_ao,(ao_num,ao_num,N_states)]
  implicit none
  BEGIN_DOC
 ! general providers for the alpha/beta correlation potentials on the AO basis
  END_DOC
- 
- BEGIN_SHELL [ /usr/bin/env python2 ]
+
+ BEGIN_SHELL [ /usr/bin/env python3 ]
 import os
 import glob
 from qp_path import QP_SRC
@ -51,27 +51,27 @@ functionals = map(lambda x : x.replace(".irp.f",""), glob.glob("*.irp.f"))

 prefix = ""
 for f in functionals:
-  print """
+  print("""
  %sif (trim(correlation_functional) == '%s') then
    potential_c_alpha_ao = potential_c_alpha_ao_%s
-    potential_c_beta_ao  = potential_c_beta_ao_%s"""%(prefix, f, f, f)
+    potential_c_beta_ao  = potential_c_beta_ao_%s"""%(prefix, f, f, f) )
  prefix = "else "

-print """
+print("""
  else
   print*, 'Correlation functional required does not exist ...'
   print*,'correlation_functional ',correlation_functional
-   stop"""
-print "endif"
+   stop""" )
+print("endif")

 END_SHELL
- 
+
 END_PROVIDER
- 
- 
- 
- 
- 
+
+
+
+
+
  BEGIN_PROVIDER [double precision, potential_x_alpha_mo,(mo_num,mo_num,N_states)]
 &BEGIN_PROVIDER [double precision, potential_x_beta_mo ,(mo_num,mo_num,N_states)]
  implicit none
@ -86,7 +86,7 @@ print "endif"
         potential_x_alpha_mo(1,1,istate),                                 &
         size(potential_x_alpha_mo,1)                                 &
         )
- 
+
     call ao_to_mo(                                                   &
         potential_x_beta_ao(1,1,istate),                                  &
         size(potential_x_beta_ao,1),                                 &
@ -94,9 +94,9 @@ print "endif"
         size(potential_x_beta_mo,1)                                  &
         )
  enddo
- 
+
 END_PROVIDER
- 
+
  BEGIN_PROVIDER [double precision, potential_c_alpha_mo,(mo_num,mo_num,N_states)]
 &BEGIN_PROVIDER [double precision, potential_c_beta_mo, (mo_num,mo_num,N_states)]
  implicit none
@ -111,7 +111,7 @@ print "endif"
         potential_c_alpha_mo(1,1,istate),                                 &
         size(potential_c_alpha_mo,1)                                 &
         )
- 
+
     call ao_to_mo(                                                   &
         potential_c_beta_ao(1,1,istate),                                  &
         size(potential_c_beta_ao,1),                                 &
@ -119,7 +119,7 @@ print "endif"
         size(potential_c_beta_mo,1)                                  &
         )
  enddo
- 
+
 END_PROVIDER


@ -147,9 +147,9 @@ print "endif"
   enddo
   Trace_v_Hxc(istate) = Trace_v_xc(istate) + Trace_v_H(istate)
  enddo
- 
+
 END_PROVIDER
- 
+
  BEGIN_PROVIDER [double precision, Trace_v_xc_new, (N_states)]
  implicit none
  integer :: i,j,istate
@ -166,14 +166,14 @@ print "endif"
    enddo
   enddo
  enddo
- 
+
 END_PROVIDER
- 
+
  BEGIN_PROVIDER [double precision, potential_xc_alpha_mo,(mo_num,mo_num,N_states)]
 &BEGIN_PROVIDER [double precision, potential_xc_beta_mo,(mo_num,mo_num,N_states)]
  implicit none
  integer :: istate
- 
+
  do istate = 1, N_states
     call ao_to_mo(                                                   &
         potential_xc_alpha_ao(1,1,istate),                                 &
@ -181,7 +181,7 @@ print "endif"
         potential_xc_alpha_mo(1,1,istate),                                 &
         size(potential_xc_alpha_mo,1)                                 &
         )
- 
+
     call ao_to_mo(                                                   &
         potential_xc_beta_ao(1,1,istate),                                  &
         size(potential_xc_beta_ao,1),                                 &
@ -189,18 +189,18 @@ print "endif"
         size(potential_xc_beta_mo,1)                                  &
         )
  enddo
- 
+
 END_PROVIDER
- 
- 
+
+
  BEGIN_PROVIDER [double precision, potential_xc_alpha_ao,(ao_num,ao_num,N_states)]
 &BEGIN_PROVIDER [double precision, potential_xc_beta_ao,(ao_num,ao_num,N_states)]
  implicit none
  BEGIN_DOC
 ! general providers for the alpha/beta exchange/correlation potentials on the AO basis
  END_DOC
- 
- BEGIN_SHELL [ /usr/bin/env python2 ]
+
+ BEGIN_SHELL [ /usr/bin/env python3 ]
 import os
 import glob
 from qp_path import QP_SRC
@ -210,19 +210,19 @@ functionals = map(lambda x : x.replace(".irp.f",""), glob.glob("*.irp.f"))

 prefix = ""
 for f in functionals:
-  print """
+  print("""
  %sif (trim(exchange_functional) == '%s') then
    potential_xc_alpha_ao = potential_xc_alpha_ao_%s
-    potential_xc_beta_ao  = potential_xc_beta_ao_%s"""%(prefix, f, f, f)
+    potential_xc_beta_ao  = potential_xc_beta_ao_%s"""%(prefix, f, f, f) )
  prefix = "else "
-print """
+print("""
  else
   print*, 'exchange functional required does not exist ...'
   print*,'exchange_functional ',exchange_functional
-   stop"""
-print "endif"
+   stop""")
+print("endif")

 END_SHELL
- 
+
 END_PROVIDER

--- a/src/perturbation/perturbation.irp.f
+++ b/src/perturbation/perturbation.irp.f
@ -1,4 +1,4 @@
-BEGIN_SHELL [ /usr/bin/env python2 ]
+BEGIN_SHELL [ /usr/bin/env python3 ]
 from perturbation import perturbations
 import os

@ -8,6 +8,6 @@ template = file.read()
 file.close()

 for p in perturbations:
-  print template.replace("$PERT",p)
+  print(template.replace("$PERT",p))

 END_SHELL
--- a/src/perturbation/perturbation.template.f
+++ b/src/perturbation/perturbation.template.f
@ -1,4 +1,4 @@
-BEGIN_SHELL [ /usr/bin/env python2 ]
+BEGIN_SHELL [ /usr/bin/env python3 ]
 import perturbation
 END_SHELL

--- a/src/scf_utils/diagonalize_fock.irp.f
+++ b/src/scf_utils/diagonalize_fock.irp.f
@ -7,11 +7,11 @@ BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_num)
   integer                        :: i,j
   integer                        :: liwork, lwork, n, info
   integer, allocatable           :: iwork(:)
-   double precision, allocatable  :: work(:), F(:,:), S(:,:)
+   double precision, allocatable  :: work(:), F(:,:), F_save(:,:)
   double precision, allocatable  :: diag(:)


-   allocate( F(mo_num,mo_num) )
+   allocate( F(mo_num,mo_num), F_save(mo_num,mo_num)  )
   allocate (diag(mo_num) )

   do j=1,mo_num
@ -51,6 +51,7 @@ BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_num)
   lwork = -1
   liwork = -1

+   F_save = F
   call dsyevd( 'V', 'U', mo_num, F,                             &
       size(F,1), diag, work, lwork, iwork, liwork, info)

@ -71,6 +72,7 @@ BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_num)


   if (info /= 0) then
+     F = F_save
     call dsyev( 'V', 'L', mo_num, F,                            &
         size(F,1), diag, work, lwork, info)

@ -83,7 +85,7 @@ BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_num)
   call dgemm('N','N',ao_num,mo_num,mo_num, 1.d0,            &
       mo_coef, size(mo_coef,1), F, size(F,1),                       &
       0.d0, eigenvectors_Fock_matrix_mo, size(eigenvectors_Fock_matrix_mo,1))
-   deallocate(work, F, diag)
+   deallocate(work, F, F_save, diag)


 END_PROVIDER
--- a/src/scf_utils/roothaan_hall_scf.irp.f
+++ b/src/scf_utils/roothaan_hall_scf.irp.f
@ -299,6 +299,7 @@ END_DOC
          Fock_matrix_AO_(i,j) = 0.d0
        enddo
        do k=1,dim_DIIS
+          if (dabs(X_vector_DIIS(k)) < 1.d-10) cycle
          do i=1,ao_num
            Fock_matrix_AO_(i,j) = Fock_matrix_AO_(i,j) +            &
                X_vector_DIIS(k)*Fock_matrix_DIIS(i,j,dim_DIIS-k+1)
--- a/src/tools/print_energy.irp.f
+++ b/src/tools/print_energy.irp.f
@ -0,0 +1,34 @@
+program print_energy
+ implicit none
+ BEGIN_DOC
+ ! Prints the energy of the wave function stored in the |EZFIO| directory.
+ END_DOC
+
+ ! this has to be done in order to be sure that N_det, psi_det and
+ ! psi_coef_sorted are the wave function stored in the |EZFIO| directory.
+ read_wf = .True.
+ touch read_wf
+ call run
+end
+
+subroutine run
+ implicit none
+ integer :: i
+ double precision :: i_H_psi_array(N_states)
+ double precision :: E(N_states)
+ double precision :: norm(N_states)
+
+ E(:) = nuclear_repulsion
+ norm(:) = 0.d0
+ do i=1,N_det
+  call i_H_psi(psi_det(1,1,i), psi_det, psi_coef, N_int, N_det, &
+               size(psi_coef,1), N_states, i_H_psi_array)
+  norm(:) += psi_coef(i,:)**2
+  E(:) += i_H_psi_array(:) * psi_coef(i,:)
+ enddo
+
+ print *, 'Energy:'
+ do i=1,N_states
+   print *, E(i)/norm(i)
+ enddo
+end
--- a/src/tools/print_hamiltonian.irp.f
+++ b/src/tools/print_hamiltonian.irp.f
@ -0,0 +1,29 @@
+program print_hamiltonian
+ implicit none
+ BEGIN_DOC
+ ! Prints the Hamiltonian matrix defined in the space of determinants
+ ! present in the |EZFIO| directory.
+ END_DOC
+
+ ! this has to be done in order to be sure that N_det, psi_det and
+ ! psi_coef_sorted are the wave function stored in the |EZFIO| directory.
+ read_wf = .True.
+ touch read_wf
+ call run
+end
+
+subroutine run
+ implicit none
+ integer :: i, j
+ double precision :: hij
+
+ do j=1,N_det
+   do i=1,N_det
+     call i_H_j(psi_det(1,1,i), psi_det(1,1,j), N_int, hij)
+     if (dabs(hij) > 1.d-20) then
+       print *, i, j, hij
+     endif
+   enddo
+ enddo
+
+end
--- a/src/zmq/f77_zmq_free.h
+++ b/src/zmq/f77_zmq_free.h
--- a/src/zmq/f77_zmq_module.f90
+++ b/src/zmq/f77_zmq_module.f90
@ -1,4 +1,4 @@
 module f77_zmq
- include 'f77_zmq.h'
+ include 'f77_zmq_free.h'
 end module

--- a/tests/bats_to_sh.py
+++ b/tests/bats_to_sh.py
@ -1,11 +1,11 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3

 import sys

 with open(sys.argv[1],'r') as f:
  raw_data = f.read()

-print "set -x"
+print("set -x")

 output = []
 inside = False
@ -25,9 +25,9 @@ for i in raw_data:
    level -= 1
  output.append(new_i)

-print "".join(output).replace("@test ",
+print("".join(output).replace("@test ",
 """[[ -z $BATS_TEST_NUMBER ]] && BATS_TEST_NUMBER=0 || ((++BATS_TEST_NUMBER)) ;
-export BATS_TEST_DESCRIPTION=""").replace("skip","return")
+export BATS_TEST_DESCRIPTION=""").replace("skip","return"))