From 65085df0388c72a49d2abdb0a152c3a1c6a46cad Mon Sep 17 00:00:00 2001
From: Thomas Applencourt <t.applencourt@gmail.com>
Date: Wed, 17 Jun 2015 16:16:03 +0200
Subject: [PATCH 01/19] Maj doc

---
 src/CID_selected/README.rst  | 42 ++++++++++++++++++------------------
 src/CISD_selected/README.rst | 42 ++++++++++++++++++------------------
 2 files changed, 42 insertions(+), 42 deletions(-)

diff --git a/src/CID_selected/README.rst b/src/CID_selected/README.rst
index 5a56d57a..ad309857 100644
--- a/src/CID_selected/README.rst
+++ b/src/CID_selected/README.rst
@@ -33,120 +33,120 @@ Documentation
   Assume N_int is already provided.
 
 
-`h_apply_cisd_selection_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L2047>`_
+`h_apply_cisd_selection_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L6631>`_
   Calls H_apply on the HF determinant and selects all connected single and double
   excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
 
 
-`h_apply_cisd_selection_dipole_moment_z_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L1529>`_
+`h_apply_cisd_selection_dipole_moment_z_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L6113>`_
   Generate all double excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_cisd_selection_dipole_moment_z_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L1852>`_
+`h_apply_cisd_selection_dipole_moment_z_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L6436>`_
   Generate all single excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_cisd_selection_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L2811>`_
+`h_apply_cisd_selection_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L5103>`_
   Calls H_apply on the HF determinant and selects all connected single and double
   excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
 
 
-`h_apply_cisd_selection_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L3575>`_
+`h_apply_cisd_selection_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L5867>`_
   Calls H_apply on the HF determinant and selects all connected single and double
   excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
 
 
-`h_apply_cisd_selection_epstein_nesbet_2x2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L3057>`_
+`h_apply_cisd_selection_epstein_nesbet_2x2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L5349>`_
   Generate all double excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_cisd_selection_epstein_nesbet_2x2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L3380>`_
+`h_apply_cisd_selection_epstein_nesbet_2x2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L5672>`_
   Generate all single excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_cisd_selection_epstein_nesbet_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L2293>`_
+`h_apply_cisd_selection_epstein_nesbet_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L4585>`_
   Generate all double excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_cisd_selection_epstein_nesbet_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L2616>`_
+`h_apply_cisd_selection_epstein_nesbet_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L4908>`_
   Generate all single excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_cisd_selection_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L5867>`_
+`h_apply_cisd_selection_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L4339>`_
   Calls H_apply on the HF determinant and selects all connected single and double
   excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
 
 
-`h_apply_cisd_selection_epstein_nesbet_sc2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L5349>`_
+`h_apply_cisd_selection_epstein_nesbet_sc2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L3821>`_
   Generate all double excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_cisd_selection_epstein_nesbet_sc2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L5672>`_
+`h_apply_cisd_selection_epstein_nesbet_sc2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L4144>`_
   Generate all single excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L5103>`_
+`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L3575>`_
   Calls H_apply on the HF determinant and selects all connected single and double
   excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
 
 
-`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L4585>`_
+`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L3057>`_
   Generate all double excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L4908>`_
+`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L3380>`_
   Generate all single excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_cisd_selection_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L4339>`_
+`h_apply_cisd_selection_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L2811>`_
   Calls H_apply on the HF determinant and selects all connected single and double
   excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
 
 
-`h_apply_cisd_selection_epstein_nesbet_sc2_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L3821>`_
+`h_apply_cisd_selection_epstein_nesbet_sc2_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L2293>`_
   Generate all double excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_cisd_selection_epstein_nesbet_sc2_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L4144>`_
+`h_apply_cisd_selection_epstein_nesbet_sc2_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L2616>`_
   Generate all single excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_cisd_selection_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L6631>`_
+`h_apply_cisd_selection_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L2047>`_
   Calls H_apply on the HF determinant and selects all connected single and double
   excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
 
 
-`h_apply_cisd_selection_h_core_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L6113>`_
+`h_apply_cisd_selection_h_core_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L1529>`_
   Generate all double excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_cisd_selection_h_core_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L6436>`_
+`h_apply_cisd_selection_h_core_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L1852>`_
   Generate all single excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
diff --git a/src/CISD_selected/README.rst b/src/CISD_selected/README.rst
index 00ef10bb..230df80c 100644
--- a/src/CISD_selected/README.rst
+++ b/src/CISD_selected/README.rst
@@ -33,120 +33,120 @@ Documentation
   Assume N_int is already provided.
 
 
-`h_apply_cisd_selection_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2047>`_
+`h_apply_cisd_selection_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L6631>`_
   Calls H_apply on the HF determinant and selects all connected single and double
   excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
 
 
-`h_apply_cisd_selection_dipole_moment_z_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1529>`_
+`h_apply_cisd_selection_dipole_moment_z_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L6113>`_
   Generate all double excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_cisd_selection_dipole_moment_z_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1852>`_
+`h_apply_cisd_selection_dipole_moment_z_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L6436>`_
   Generate all single excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_cisd_selection_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2811>`_
+`h_apply_cisd_selection_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5103>`_
   Calls H_apply on the HF determinant and selects all connected single and double
   excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
 
 
-`h_apply_cisd_selection_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3575>`_
+`h_apply_cisd_selection_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5867>`_
   Calls H_apply on the HF determinant and selects all connected single and double
   excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
 
 
-`h_apply_cisd_selection_epstein_nesbet_2x2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3057>`_
+`h_apply_cisd_selection_epstein_nesbet_2x2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5349>`_
   Generate all double excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_cisd_selection_epstein_nesbet_2x2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3380>`_
+`h_apply_cisd_selection_epstein_nesbet_2x2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5672>`_
   Generate all single excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_cisd_selection_epstein_nesbet_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2293>`_
+`h_apply_cisd_selection_epstein_nesbet_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4585>`_
   Generate all double excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_cisd_selection_epstein_nesbet_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2616>`_
+`h_apply_cisd_selection_epstein_nesbet_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4908>`_
   Generate all single excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_cisd_selection_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5867>`_
+`h_apply_cisd_selection_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4339>`_
   Calls H_apply on the HF determinant and selects all connected single and double
   excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
 
 
-`h_apply_cisd_selection_epstein_nesbet_sc2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5349>`_
+`h_apply_cisd_selection_epstein_nesbet_sc2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3821>`_
   Generate all double excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_cisd_selection_epstein_nesbet_sc2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5672>`_
+`h_apply_cisd_selection_epstein_nesbet_sc2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4144>`_
   Generate all single excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5103>`_
+`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3575>`_
   Calls H_apply on the HF determinant and selects all connected single and double
   excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
 
 
-`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4585>`_
+`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3057>`_
   Generate all double excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4908>`_
+`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3380>`_
   Generate all single excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_cisd_selection_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4339>`_
+`h_apply_cisd_selection_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2811>`_
   Calls H_apply on the HF determinant and selects all connected single and double
   excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
 
 
-`h_apply_cisd_selection_epstein_nesbet_sc2_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3821>`_
+`h_apply_cisd_selection_epstein_nesbet_sc2_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2293>`_
   Generate all double excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_cisd_selection_epstein_nesbet_sc2_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4144>`_
+`h_apply_cisd_selection_epstein_nesbet_sc2_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2616>`_
   Generate all single excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_cisd_selection_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L6631>`_
+`h_apply_cisd_selection_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2047>`_
   Calls H_apply on the HF determinant and selects all connected single and double
   excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
 
 
-`h_apply_cisd_selection_h_core_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L6113>`_
+`h_apply_cisd_selection_h_core_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1529>`_
   Generate all double excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_cisd_selection_h_core_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L6436>`_
+`h_apply_cisd_selection_h_core_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1852>`_
   Generate all single excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.

From a0fada5676046a5190f96175db0971e8f40c86aa Mon Sep 17 00:00:00 2001
From: Thomas Applencourt <t.applencourt@gmail.com>
Date: Wed, 17 Jun 2015 18:16:14 +0200
Subject: [PATCH 02/19] Add suport of symlink in src

---
 scripts/compilation/qp_create_ninja.py      |  24 +-
 src/Full_CI/.gitignore                      |  34 --
 src/Full_CI/EZFIO.cfg                       |  10 -
 src/Full_CI/H_apply.irp.f                   |  44 ---
 src/Full_CI/NEEDED_CHILDREN_MODULES         |   1 -
 src/Full_CI/README.rst                      | 167 ---------
 src/Full_CI/full_ci.irp.f                   |  91 -----
 src/Full_CI/full_ci_no_skip.irp.f           |  91 -----
 src/Full_CI/target_pt2.irp.f                |  76 ----
 src/Full_CI/tree_dependency.png             | Bin 102882 -> 0 bytes
 src/Full_CI/var_pt2_ratio.irp.f             |  71 ----
 src/Hartree_Fock/.gitignore                 |  26 --
 src/Hartree_Fock/EZFIO.cfg                  |  22 --
 src/Hartree_Fock/Fock_matrix.irp.f          | 364 --------------------
 src/Hartree_Fock/HF_density_matrix_ao.irp.f |  41 ---
 src/Hartree_Fock/Huckel_guess.irp.f         |   6 -
 src/Hartree_Fock/NEEDED_CHILDREN_MODULES    |   1 -
 src/Hartree_Fock/README.rst                 | 152 --------
 src/Hartree_Fock/SCF.irp.f                  |  52 ---
 src/Hartree_Fock/damping_SCF.irp.f          | 127 -------
 src/Hartree_Fock/diagonalize_fock.irp.f     |  91 -----
 src/Hartree_Fock/huckel.irp.f               |  34 --
 src/Hartree_Fock/tree_dependency.png        | Bin 60461 -> 0 bytes
 23 files changed, 15 insertions(+), 1510 deletions(-)
 delete mode 100644 src/Full_CI/.gitignore
 delete mode 100644 src/Full_CI/EZFIO.cfg
 delete mode 100644 src/Full_CI/H_apply.irp.f
 delete mode 100644 src/Full_CI/NEEDED_CHILDREN_MODULES
 delete mode 100644 src/Full_CI/README.rst
 delete mode 100644 src/Full_CI/full_ci.irp.f
 delete mode 100644 src/Full_CI/full_ci_no_skip.irp.f
 delete mode 100644 src/Full_CI/target_pt2.irp.f
 delete mode 100644 src/Full_CI/tree_dependency.png
 delete mode 100644 src/Full_CI/var_pt2_ratio.irp.f
 delete mode 100644 src/Hartree_Fock/.gitignore
 delete mode 100644 src/Hartree_Fock/EZFIO.cfg
 delete mode 100644 src/Hartree_Fock/Fock_matrix.irp.f
 delete mode 100644 src/Hartree_Fock/HF_density_matrix_ao.irp.f
 delete mode 100644 src/Hartree_Fock/Huckel_guess.irp.f
 delete mode 100644 src/Hartree_Fock/NEEDED_CHILDREN_MODULES
 delete mode 100644 src/Hartree_Fock/README.rst
 delete mode 100644 src/Hartree_Fock/SCF.irp.f
 delete mode 100644 src/Hartree_Fock/damping_SCF.irp.f
 delete mode 100644 src/Hartree_Fock/diagonalize_fock.irp.f
 delete mode 100644 src/Hartree_Fock/huckel.irp.f
 delete mode 100644 src/Hartree_Fock/tree_dependency.png

diff --git a/scripts/compilation/qp_create_ninja.py b/scripts/compilation/qp_create_ninja.py
index 9277b276..ac6f009d 100755
--- a/scripts/compilation/qp_create_ninja.py
+++ b/scripts/compilation/qp_create_ninja.py
@@ -67,6 +67,10 @@ Sym_link = namedtuple('Sym_link', ['source', 'destination'])
 module_instance = ModuleHandler()
 
 
+def real_join(*args):
+    return os.path.realpath(join(*args))
+
+
 #  _
 # |_ ._           _. ._ o  _. |_  |  _   _
 # |_ | | \/   \/ (_| |  | (_| |_) | (/_ _>
@@ -101,13 +105,13 @@ def dict_module_genelogy_path(d_module_genelogy):
     """
     d = dict()
     for module_rel, l_children_rel in d_module_genelogy.iteritems():
-        module_abs = join(QP_ROOT_SRC, module_rel)
+        module_abs = real_join(QP_ROOT_SRC, module_rel)
 
         p = Path(module_abs, module_rel)
         try:
-            d[p] = Path(join(QP_ROOT_SRC, l_children_rel), l_children_rel)
+            d[p] = Path(real_join(QP_ROOT_SRC, l_children_rel), l_children_rel)
         except:
-            d[p] = [Path(join(QP_ROOT_SRC, children), children)
+            d[p] = [Path(real_join(QP_ROOT_SRC, children), children)
                     for children in l_children_rel]
 
     return d
@@ -123,11 +127,10 @@ def get_l_module_with_ezfio_cfg():
     Return all the module who have a EZFIO.cfg
     """
     from os import listdir
-    from os.path import isfile, join
-    qp_src = QP_ROOT_SRC
+    from os.path import isfile
 
-    return [join(qp_src, m) for m in listdir(qp_src)
-            if isfile(join(qp_src, m, "EZFIO.cfg"))]
+    return [real_join(QP_ROOT_SRC, m) for m in listdir(QP_ROOT_SRC)
+            if isfile(real_join(QP_ROOT_SRC, m, "EZFIO.cfg"))]
 
 
 def get_l_ezfio_config():
@@ -139,9 +142,12 @@ def get_l_ezfio_config():
 
     cmd = "{0}/*/*.ezfio_config".format(QP_ROOT_SRC)
     for path_in_module in glob.glob(cmd):
-        name_lower = os.path.split(path_in_module)[1].lower()
+
+        real_path = real_join(path_in_module)
+
+        name_lower = os.path.split(real_path)[1].lower()
         path_in_ezfio = join(QP_ROOT_EZFIO, "config", name_lower)
-        l.append(EZ_config_path(path_in_module, path_in_ezfio))
+        l.append(EZ_config_path(real_path, path_in_ezfio))
 
     return l
 
diff --git a/src/Full_CI/.gitignore b/src/Full_CI/.gitignore
deleted file mode 100644
index df7eac39..00000000
--- a/src/Full_CI/.gitignore
+++ /dev/null
@@ -1,34 +0,0 @@
-#
-# Do not modify this file. Add your ignored files to the gitignore
-# (without the dot at the beginning) file.
-#
-IRPF90_temp
-IRPF90_man
-irpf90.make
-tags
-Makefile.depend
-irpf90_entities
-build.ninja
-.ninja_log
-.ninja_deps
-Generators_full
-Pseudo
-Integrals_Monoelec
-Bitmask
-Integrals_Bielec
-AOs
-Selectors_full
-MOs
-Hartree_Fock
-Perturbation
-Determinants
-Electrons
-Utils
-Properties
-Nuclei
-MOGuess
-Ezfio_files
-target_pt2
-full_ci
-var_pt2_ratio
-full_ci_no_skip
diff --git a/src/Full_CI/EZFIO.cfg b/src/Full_CI/EZFIO.cfg
deleted file mode 100644
index 37f25eda..00000000
--- a/src/Full_CI/EZFIO.cfg
+++ /dev/null
@@ -1,10 +0,0 @@
-[energy]
-type: double precision
-doc: Calculated Selected FCI energy
-interface: output
-
-[energy_pt2]
-type: double precision
-doc: Calculated FCI energy + PT2
-interface: output
-
diff --git a/src/Full_CI/H_apply.irp.f b/src/Full_CI/H_apply.irp.f
deleted file mode 100644
index a755ad4a..00000000
--- a/src/Full_CI/H_apply.irp.f
+++ /dev/null
@@ -1,44 +0,0 @@
-use bitmasks
-BEGIN_SHELL [ /usr/bin/env python ]
-from generate_h_apply import *
-
-s = H_apply("FCI")
-s.set_selection_pt2("epstein_nesbet_2x2")
-print s
-
-s = H_apply("FCI_PT2")
-s.set_perturbation("epstein_nesbet_2x2")
-print s
-
-s = H_apply("FCI_no_skip")
-s.set_selection_pt2("epstein_nesbet_2x2")
-s.unset_skip()
-print s
-
-s = H_apply("FCI_mono")
-s.set_selection_pt2("epstein_nesbet_2x2")
-s.unset_double_excitations()
-print s
-
-
-s = H_apply("select_mono_delta_rho")
-s.unset_double_excitations()
-s.set_selection_pt2("delta_rho_one_point")
-print s
-
-s = H_apply("pt2_mono_delta_rho")
-s.unset_double_excitations()
-s.set_perturbation("delta_rho_one_point")
-print s
-
-s = H_apply("select_mono_di_delta_rho")
-s.set_selection_pt2("delta_rho_one_point")
-print s
-
-s = H_apply("pt2_mono_di_delta_rho")
-s.set_perturbation("delta_rho_one_point")
-print s
-
-
-END_SHELL
-
diff --git a/src/Full_CI/NEEDED_CHILDREN_MODULES b/src/Full_CI/NEEDED_CHILDREN_MODULES
deleted file mode 100644
index 04ce9e78..00000000
--- a/src/Full_CI/NEEDED_CHILDREN_MODULES
+++ /dev/null
@@ -1 +0,0 @@
-Perturbation Selectors_full Generators_full
diff --git a/src/Full_CI/README.rst b/src/Full_CI/README.rst
deleted file mode 100644
index 396fbcd6..00000000
--- a/src/Full_CI/README.rst
+++ /dev/null
@@ -1,167 +0,0 @@
-==============
-Full_CI Module
-==============
-
-Performs a perturbatively selected Full-CI.
-
-Documentation
-=============
-
-.. Do not edit this section. It was auto-generated from the
-.. by the `update_README.py` script.
-
-`full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/full_ci_no_skip.irp.f#L1>`_
-  Undocumented
-
-
-`h_apply_fci <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L519>`_
-  Calls H_apply on the HF determinant and selects all connected single and double
-  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
-
-
-`h_apply_fci_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1>`_
-  Generate all double excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-`h_apply_fci_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2712>`_
-  Calls H_apply on the HF determinant and selects all connected single and double
-  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
-
-
-`h_apply_fci_mono_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2192>`_
-  Generate all double excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-`h_apply_fci_mono_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2515>`_
-  Generate all single excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-`h_apply_fci_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L324>`_
-  Generate all single excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-`h_apply_fci_no_skip <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1974>`_
-  Calls H_apply on the HF determinant and selects all connected single and double
-  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
-
-
-`h_apply_fci_no_skip_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1456>`_
-  Generate all double excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-`h_apply_fci_no_skip_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1779>`_
-  Generate all single excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-`h_apply_fci_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1249>`_
-  Calls H_apply on the HF determinant and selects all connected single and double
-  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
-
-
-`h_apply_fci_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L765>`_
-  Generate all double excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-`h_apply_fci_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1068>`_
-  Generate all single excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-`h_apply_pt2_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4210>`_
-  Calls H_apply on the HF determinant and selects all connected single and double
-  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
-
-
-`h_apply_pt2_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3724>`_
-  Generate all double excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-`h_apply_pt2_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4027>`_
-  Generate all single excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-`h_apply_pt2_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5665>`_
-  Calls H_apply on the HF determinant and selects all connected single and double
-  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
-
-
-`h_apply_pt2_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5181>`_
-  Generate all double excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-`h_apply_pt2_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5484>`_
-  Generate all single excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-`h_apply_select_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3478>`_
-  Calls H_apply on the HF determinant and selects all connected single and double
-  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
-
-
-`h_apply_select_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2958>`_
-  Generate all double excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-`h_apply_select_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3281>`_
-  Generate all single excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-`h_apply_select_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4935>`_
-  Calls H_apply on the HF determinant and selects all connected single and double
-  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
-
-
-`h_apply_select_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4417>`_
-  Generate all double excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-`h_apply_select_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4740>`_
-  Generate all single excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-`var_pt2_ratio_run <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/var_pt2_ratio.irp.f#L1>`_
-  Undocumented
-
-Needed Modules
-==============
-
-.. Do not edit this section. It was auto-generated from the
-.. by the `update_README.py` script.
-
-.. image:: tree_dependency.png
-
-* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
-* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
-* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full>`_
-
diff --git a/src/Full_CI/full_ci.irp.f b/src/Full_CI/full_ci.irp.f
deleted file mode 100644
index e2a9700e..00000000
--- a/src/Full_CI/full_ci.irp.f
+++ /dev/null
@@ -1,91 +0,0 @@
-program full_ci
-  implicit none
-  integer                        :: i,k
-
-  
-  double precision, allocatable  :: pt2(:), norm_pert(:), H_pert_diag(:)
-  integer                        :: N_st, degree
-  N_st = N_states
-  allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
-  character*(64)                 :: perturbation
-  
-  pt2 = 1.d0
-  diag_algorithm = "Lapack"
-  if (N_det > N_det_max) then
-    call diagonalize_CI
-    call save_wavefunction
-    psi_det = psi_det_sorted
-    psi_coef = psi_coef_sorted
-    N_det = N_det_max
-    soft_touch N_det psi_det psi_coef
-    call diagonalize_CI
-    call save_wavefunction
-    print *,  'N_det    = ', N_det
-    print *,  'N_states = ', N_states
-    print *,  'PT2      = ', pt2
-    print *,  'E        = ', CI_energy
-    print *,  'E+PT2    = ', CI_energy+pt2
-    print *,  '-----'
-  endif
-  double precision :: i_H_psi_array(N_states),diag_H_mat_elem,h,i_O1_psi_array(N_states)
-  if(read_wf)then
-   call i_H_psi(psi_det(1,1,N_det),psi_det,psi_coef,N_int,N_det,psi_det_size,N_states,i_H_psi_array)
-   h = diag_H_mat_elem(psi_det(1,1,N_det),N_int)
-   selection_criterion = dabs(psi_coef(N_det,1) *  (i_H_psi_array(1) - h * psi_coef(N_det,1))) * 0.1d0
-   soft_touch selection_criterion
-  endif
-
-
-  integer :: n_det_before
-  print*,'Beginning the selection ...'
-  do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max)
-    n_det_before = N_det
-    call H_apply_FCI(pt2, norm_pert, H_pert_diag,  N_st)
-
-    PROVIDE  psi_coef
-    PROVIDE  psi_det
-    PROVIDE  psi_det_sorted
-
-    if (N_det > N_det_max) then
-       psi_det = psi_det_sorted
-       psi_coef = psi_coef_sorted
-       N_det = N_det_max
-       soft_touch N_det psi_det psi_coef
-    endif
-    call diagonalize_CI
-    call save_wavefunction
-    if(n_det_before == N_det)then
-     selection_criterion = selection_criterion * 0.5d0
-    endif
-    print *,  'N_det    = ', N_det
-    print *,  'N_states = ', N_states
-    print *,  'PT2      = ', pt2
-    print *,  'E        = ', CI_energy
-    print *,  'E+PT2    = ', CI_energy+pt2
-    print *,  '-----'
-    call ezfio_set_full_ci_energy(CI_energy)
-    if (abort_all) then
-      exit
-    endif
-  enddo
-   N_det = min(N_det_max,N_det)
-   touch N_det psi_det psi_coef
-   call diagonalize_CI
-   if(do_pt2_end)then
-    print*,'Last iteration only to compute the PT2'
-    threshold_selectors = 1.d0
-    threshold_generators = 0.999d0
-    call H_apply_FCI_PT2(pt2, norm_pert, H_pert_diag,  N_st)
- 
-    print *,  'Final step'
-    print *,  'N_det    = ', N_det
-    print *,  'N_states = ', N_states
-    print *,  'PT2      = ', pt2
-    print *,  'E        = ', CI_energy
-    print *,  'E+PT2    = ', CI_energy+pt2
-    print *,  '-----'
-    call ezfio_set_full_ci_energy_pt2(CI_energy+pt2)
-   endif
-   call save_wavefunction
-  deallocate(pt2,norm_pert)
-end
diff --git a/src/Full_CI/full_ci_no_skip.irp.f b/src/Full_CI/full_ci_no_skip.irp.f
deleted file mode 100644
index 73958bf9..00000000
--- a/src/Full_CI/full_ci_no_skip.irp.f
+++ /dev/null
@@ -1,91 +0,0 @@
-program full_ci
-  implicit none
-  integer                        :: i,k
-
-  
-  double precision, allocatable  :: pt2(:), norm_pert(:), H_pert_diag(:)
-  integer                        :: N_st, degree
-  N_st = N_states
-  allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
-  character*(64)                 :: perturbation
-  
-  pt2 = 1.d0
-  diag_algorithm = "Lapack"
-  if (N_det > N_det_max) then
-    call diagonalize_CI
-    call save_wavefunction
-    psi_det = psi_det_sorted
-    psi_coef = psi_coef_sorted
-    N_det = N_det_max
-    soft_touch N_det psi_det psi_coef
-    call diagonalize_CI
-    call save_wavefunction
-    print *,  'N_det    = ', N_det
-    print *,  'N_states = ', N_states
-    print *,  'PT2      = ', pt2
-    print *,  'E        = ', CI_energy
-    print *,  'E+PT2    = ', CI_energy+pt2
-    print *,  '-----'
-  endif
-  double precision :: i_H_psi_array(N_states),diag_H_mat_elem,h,i_O1_psi_array(N_states)
-  if(read_wf)then
-   call i_H_psi(psi_det(1,1,N_det),psi_det,psi_coef,N_int,N_det,psi_det_size,N_states,i_H_psi_array)
-   h = diag_H_mat_elem(psi_det(1,1,N_det),N_int)
-   selection_criterion = dabs(psi_coef(N_det,1) *  (i_H_psi_array(1) - h * psi_coef(N_det,1))) * 0.1d0
-   soft_touch selection_criterion
-  endif
-
-
-  integer :: n_det_before
-  print*,'Beginning the selection ...'
-  do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max)
-    n_det_before = N_det
-    call H_apply_FCI_no_skip(pt2, norm_pert, H_pert_diag,  N_st)
-
-    PROVIDE  psi_coef
-    PROVIDE  psi_det
-    PROVIDE  psi_det_sorted
-
-    if (N_det > N_det_max) then
-       psi_det = psi_det_sorted
-       psi_coef = psi_coef_sorted
-       N_det = N_det_max
-       soft_touch N_det psi_det psi_coef
-    endif
-    call diagonalize_CI
-    call save_wavefunction
-    if(n_det_before == N_det)then
-     selection_criterion = selection_criterion * 0.5d0
-    endif
-    print *,  'N_det    = ', N_det
-    print *,  'N_states = ', N_states
-    print *,  'PT2      = ', pt2
-    print *,  'E        = ', CI_energy
-    print *,  'E+PT2    = ', CI_energy+pt2
-    print *,  '-----'
-    call ezfio_set_full_ci_energy(CI_energy)
-    if (abort_all) then
-      exit
-    endif
-  enddo
-   N_det = min(N_det_max,N_det)
-   touch N_det psi_det psi_coef
-   call diagonalize_CI
-   if(do_pt2_end)then
-    print*,'Last iteration only to compute the PT2'
-    threshold_selectors = 1.d0
-    threshold_generators = 0.999d0
-    call H_apply_FCI_PT2(pt2, norm_pert, H_pert_diag,  N_st)
- 
-    print *,  'Final step'
-    print *,  'N_det    = ', N_det
-    print *,  'N_states = ', N_states
-    print *,  'PT2      = ', pt2
-    print *,  'E        = ', CI_energy
-    print *,  'E+PT2    = ', CI_energy+pt2
-    print *,  '-----'
-    call ezfio_set_full_ci_energy_pt2(CI_energy+pt2)
-   endif
-   call save_wavefunction
-  deallocate(pt2,norm_pert)
-end
diff --git a/src/Full_CI/target_pt2.irp.f b/src/Full_CI/target_pt2.irp.f
deleted file mode 100644
index c0420e20..00000000
--- a/src/Full_CI/target_pt2.irp.f
+++ /dev/null
@@ -1,76 +0,0 @@
-program var_pt2_ratio_run
-  implicit none
-  integer                        :: i,k
-
-  
-  double precision, allocatable  :: pt2(:), norm_pert(:), H_pert_diag(:)
-  integer                        :: N_st, degree
-  N_st = N_states
-  allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
-  character*(64)                 :: perturbation
-  
-  double precision, allocatable  :: psi_det_save(:,:,:), psi_coef_save(:,:)
-
-  double precision :: E_fci, E_var, ratio, E_ref
-  integer :: Nmin, Nmax
-
-  pt2 = -(pt2_max+1.d0)
-  diag_algorithm = "Lapack"
-
-  ratio = 0.d0
-  Nmin=1
-  do while (dabs(pt2(1)) > pt2_max)
-    call H_apply_FCI(pt2, norm_pert, H_pert_diag,  N_st)
-    psi_det = psi_det_sorted
-    psi_coef = psi_coef_sorted
-    soft_touch N_det psi_det psi_coef
-    call diagonalize_CI
-    ratio = (CI_energy(1) - HF_energy) / (CI_energy(1)+pt2(1) - HF_energy)
-  enddo
-
-  threshold_selectors = 1.d0
-  threshold_generators = 0.999d0
-  call diagonalize_CI
-  call H_apply_FCI_PT2(pt2, norm_pert, H_pert_diag,  N_st)
-  E_ref = CI_energy(1) + pt2(1)
-  threshold_selectors = 0.99d0
-  threshold_generators = 0.98d0
-   
-  var_pt2_ratio = (E_ref + pt2_max - HF_energy) / (E_ref - HF_energy)
-  TOUCH var_pt2_ratio
-
-  Nmax=max(10000,3*N_det)
-  Nmin=1
-  do while (Nmax-Nmin > 1)
-    ratio = (CI_energy(1) - HF_energy) / (E_ref - HF_energy)
-
-    if (ratio < var_pt2_ratio) then
-      Nmin = N_det
-!      Nmax = max(Nmax,Nmin+10)
-      ! Select new determinants
-      call H_apply_FCI(pt2, norm_pert, H_pert_diag,  N_st)
-      N_det = min(N_det,Nmax)
-    else
-      Nmax = N_det
-      N_det = Nmin + (Nmax-Nmin)/2
-    endif
-
-    psi_det = psi_det_sorted
-    psi_coef = psi_coef_sorted
-    soft_touch N_det psi_det psi_coef
-    call diagonalize_CI
-    call save_wavefunction
-    print *,  'Det min, Det max: ', Nmin, Nmax
-    print *,  'Ratio           : ', ratio, '  ~  ', var_pt2_ratio
-    print *,  'HF_energy = ', HF_energy
-    print *,  'Est FCI   = ', E_ref
-    print *,  'PT2       = ', pt2(1)
-    print *,  'N_det     = ', N_det
-    print *,  'E         = ', CI_energy(1)
-    call ezfio_set_full_ci_energy(CI_energy)
-    if (abort_all) then
-      exit
-    endif
-  enddo
-  deallocate(pt2,norm_pert)
-end
diff --git a/src/Full_CI/tree_dependency.png b/src/Full_CI/tree_dependency.png
deleted file mode 100644
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GIT binary patch
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diff --git a/src/Full_CI/var_pt2_ratio.irp.f b/src/Full_CI/var_pt2_ratio.irp.f
deleted file mode 100644
index 20395fa9..00000000
--- a/src/Full_CI/var_pt2_ratio.irp.f
+++ /dev/null
@@ -1,71 +0,0 @@
-program var_pt2_ratio_run
-  implicit none
-  integer                        :: i,k
-
-  
-  double precision, allocatable  :: pt2(:), norm_pert(:), H_pert_diag(:)
-  integer                        :: N_st, degree
-  N_st = N_states
-  allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
-  character*(64)                 :: perturbation
-  
-  double precision, allocatable  :: psi_det_save(:,:,:), psi_coef_save(:,:)
-
-  double precision :: E_fci, E_var, ratio, E_ref
-  integer :: Nmin, Nmax
-
-  pt2 = 1.d0
-  diag_algorithm = "Lapack"
-
-  ratio = 0.d0
-  Nmin=1
-  do while (ratio < var_pt2_ratio)
-    call H_apply_FCI(pt2, norm_pert, H_pert_diag,  N_st)
-    psi_det = psi_det_sorted
-    psi_coef = psi_coef_sorted
-    soft_touch N_det psi_det psi_coef
-    call diagonalize_CI
-    ratio = (CI_energy(1) - HF_energy) / (CI_energy(1)+pt2(1) - HF_energy)
-  enddo
-
-  threshold_selectors = 1.d0
-  threshold_generators = 0.999d0
-  call diagonalize_CI
-  call H_apply_FCI_PT2(pt2, norm_pert, H_pert_diag,  N_st)
-  E_ref = CI_energy(1) + pt2(1)
-  threshold_selectors = 0.999d0
-  threshold_generators = 0.99d0
-
-  Nmax=N_det
-  Nmin=1
-  do while (Nmax-Nmin > 1)
-    ratio = (CI_energy(1) - HF_energy) / (E_ref - HF_energy)
-
-    if (ratio < var_pt2_ratio) then
-      Nmin = N_det
-      Nmax = max(Nmax,Nmin+10)
-      ! Select new determinants
-      call H_apply_FCI(pt2, norm_pert, H_pert_diag,  N_st)
-    else
-      Nmax = N_det
-      N_det = Nmin + (Nmax-Nmin)/2
-    endif
-
-    psi_det = psi_det_sorted
-    psi_coef = psi_coef_sorted
-    soft_touch N_det psi_det psi_coef
-    call diagonalize_CI
-    call save_wavefunction
-    print *,  'Det min, Det max: ', Nmin, Nmax
-    print *,  'Ratio           : ', ratio, '  ~  ', var_pt2_ratio
-    print *,  'HF_energy = ', HF_energy
-    print *,  'Est FCI   = ', E_ref
-    print *,  'N_det     = ', N_det
-    print *,  'E         = ', CI_energy(1)
-    call ezfio_set_full_ci_energy(CI_energy)
-    if (abort_all) then
-      exit
-    endif
-  enddo
-  deallocate(pt2,norm_pert)
-end
diff --git a/src/Hartree_Fock/.gitignore b/src/Hartree_Fock/.gitignore
deleted file mode 100644
index 0197ab71..00000000
--- a/src/Hartree_Fock/.gitignore
+++ /dev/null
@@ -1,26 +0,0 @@
-#
-# Do not modify this file. Add your ignored files to the gitignore
-# (without the dot at the beginning) file.
-#
-IRPF90_temp
-IRPF90_man
-irpf90.make
-tags
-Makefile.depend
-irpf90_entities
-build.ninja
-.ninja_log
-.ninja_deps
-Pseudo
-Integrals_Monoelec
-Bitmask
-Integrals_Bielec
-AOs
-MOs
-Electrons
-Utils
-Nuclei
-MOGuess
-Ezfio_files
-Huckel_guess
-SCF
diff --git a/src/Hartree_Fock/EZFIO.cfg b/src/Hartree_Fock/EZFIO.cfg
deleted file mode 100644
index e2b0ea5a..00000000
--- a/src/Hartree_Fock/EZFIO.cfg
+++ /dev/null
@@ -1,22 +0,0 @@
-[thresh_scf]
-type: Threshold
-doc: Threshold on the convergence of the Hartree Fock energy
-interface: input
-default: 1.e-10
-
-[n_it_scf_max]
-type: Strictly_positive_int
-doc: Maximum number of SCF iterations
-interface: input
-default: 200
-
-[mo_guess_type]
-type: MO_guess
-doc: Initial MO guess. Can be [ Huckel | HCore ]
-interface: input
-default: Huckel
-
-[energy]
-type: double precision
-doc: Calculated HF energy
-interface: output
diff --git a/src/Hartree_Fock/Fock_matrix.irp.f b/src/Hartree_Fock/Fock_matrix.irp.f
deleted file mode 100644
index 7dd349b1..00000000
--- a/src/Hartree_Fock/Fock_matrix.irp.f
+++ /dev/null
@@ -1,364 +0,0 @@
- BEGIN_PROVIDER [ double precision, Fock_matrix_mo, (mo_tot_num_align,mo_tot_num) ]
-&BEGIN_PROVIDER [ double precision, Fock_matrix_diag_mo, (mo_tot_num)]
-   implicit none
-   BEGIN_DOC
-   ! Fock matrix on the MO basis.
-   ! For open shells, the ROHF Fock Matrix is
-   !
-   !  |   F-K    |  F + K/2  |    F     |
-   !  |---------------------------------|
-   !  | F + K/2  |     F     |  F - K/2 |
-   !  |---------------------------------|
-   !  |    F     |  F - K/2  |  F + K   |
-   !
-   ! F = 1/2 (Fa + Fb)
-   !
-   ! K = Fb - Fa
-   !
-   END_DOC
-   integer                        :: i,j,n
-   if (elec_alpha_num == elec_beta_num) then
-     Fock_matrix_mo = Fock_matrix_alpha_mo
-   else
-     
-     do j=1,elec_beta_num
-       ! F-K
-       do i=1,elec_beta_num
-         Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))&
-             - (Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j))
-       enddo
-       ! F+K/2
-       do i=elec_beta_num+1,elec_alpha_num
-         Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))&
-             + 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j))
-       enddo
-       ! F
-       do i=elec_alpha_num+1, mo_tot_num
-         Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))
-       enddo
-     enddo
-
-     do j=elec_beta_num+1,elec_alpha_num
-       ! F+K/2
-       do i=1,elec_beta_num
-         Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))&
-             + 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j))
-       enddo
-       ! F
-       do i=elec_beta_num+1,elec_alpha_num
-         Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))
-       enddo
-       ! F-K/2
-       do i=elec_alpha_num+1, mo_tot_num
-         Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))&
-             - 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j))
-       enddo
-     enddo
-
-     do j=elec_alpha_num+1, mo_tot_num
-       ! F
-       do i=1,elec_beta_num
-         Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))
-       enddo
-       ! F-K/2
-       do i=elec_beta_num+1,elec_alpha_num
-         Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))&
-             - 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j))
-       enddo
-       ! F+K
-       do i=elec_alpha_num+1,mo_tot_num
-         Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j)) &
-             + (Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j))
-       enddo
-     enddo
-     
-   endif
-   do i = 1, mo_tot_num
-     Fock_matrix_diag_mo(i) = Fock_matrix_mo(i,i)
-   enddo
-END_PROVIDER
- 
- 
- 
- BEGIN_PROVIDER [ double precision, Fock_matrix_alpha_ao, (ao_num_align, ao_num) ]
-&BEGIN_PROVIDER [ double precision, Fock_matrix_beta_ao,  (ao_num_align, ao_num) ]
- implicit none
- BEGIN_DOC
- ! Alpha Fock matrix in AO basis set
- END_DOC
- 
- integer                        :: i,j
- do j=1,ao_num
-   !DIR$ VECTOR ALIGNED
-   do i=1,ao_num
-     Fock_matrix_alpha_ao(i,j) = ao_mono_elec_integral(i,j) + ao_bi_elec_integral_alpha(i,j)
-     Fock_matrix_beta_ao (i,j) = ao_mono_elec_integral(i,j) + ao_bi_elec_integral_beta (i,j)
-   enddo
- enddo
-
-END_PROVIDER
-
-
- BEGIN_PROVIDER [ double precision, ao_bi_elec_integral_alpha, (ao_num_align, ao_num) ]
-&BEGIN_PROVIDER [ double precision, ao_bi_elec_integral_beta ,  (ao_num_align, ao_num) ]
- use map_module
- implicit none
- BEGIN_DOC
- ! Alpha Fock matrix in AO basis set
- END_DOC
- 
- integer                        :: i,j,k,l,k1,r,s
- integer*8                      :: p,q
- double precision               :: integral
- double precision               :: ao_bielec_integral
- if (do_direct_integrals) then
-
-   ao_bi_elec_integral_alpha = 0.d0
-   ao_bi_elec_integral_beta  = 0.d0
-   !$OMP PARALLEL DEFAULT(NONE)                                      &
-       !$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,p,q,r,s)&
-       !$OMP SHARED(ao_num,HF_density_matrix_ao_alpha,HF_density_matrix_ao_beta,&
-       !$OMP ao_integrals_map,ao_integrals_threshold, ao_bielec_integral_schwartz, &
-       !$OMP ao_overlap_abs) &
-       !$OMP REDUCTION(+:ao_bi_elec_integral_alpha,ao_bi_elec_integral_beta)
-
-   allocate(keys(1), values(1))
-
-   q = ao_num*ao_num*ao_num*ao_num
-   !$OMP DO SCHEDULE(dynamic)
-   do p=1_8,q
-           call bielec_integrals_index_reverse(kk,ii,ll,jj,p)
-           if ( (kk(1)>ao_num).or. &
-                (ii(1)>ao_num).or. &
-                (jj(1)>ao_num).or. &
-                (ll(1)>ao_num) ) then
-                cycle
-           endif
-           k = kk(1)
-           i = ii(1)
-           l = ll(1)
-           j = jj(1)
-
-           if (ao_overlap_abs(k,l)*ao_overlap_abs(i,j)  &
-              < ao_integrals_threshold) then
-             cycle
-           endif
-           if (ao_bielec_integral_schwartz(k,l)*ao_bielec_integral_schwartz(i,j)  &
-              < ao_integrals_threshold) then
-             cycle
-           endif
-           values(1) = ao_bielec_integral(k,l,i,j)
-           if (abs(values(1)) < ao_integrals_threshold) then
-             cycle
-           endif
-           do k2=1,8
-             if (kk(k2)==0) then
-               cycle
-             endif
-             i = ii(k2)
-             j = jj(k2)
-             k = kk(k2)
-             l = ll(k2)
-             integral = (HF_density_matrix_ao_alpha(k,l)+HF_density_matrix_ao_beta(k,l)) * values(1)
-             ao_bi_elec_integral_alpha(i,j) += integral
-             ao_bi_elec_integral_beta (i,j) += integral
-             integral = values(1)
-             ao_bi_elec_integral_alpha(l,j) -= HF_density_matrix_ao_alpha(k,i) * integral
-             ao_bi_elec_integral_beta (l,j) -= HF_density_matrix_ao_beta (k,i) * integral
-           enddo
-   enddo
-   !$OMP END DO
-   deallocate(keys,values)
-   !$OMP END PARALLEL
- else
-   PROVIDE ao_bielec_integrals_in_map 
-           
-   integer(omp_lock_kind) :: lck(ao_num)
-   integer*8                      :: i8
-   integer                        :: ii(8), jj(8), kk(8), ll(8), k2
-   integer(cache_map_size_kind)   :: n_elements_max, n_elements
-   integer(key_kind), allocatable :: keys(:)
-   double precision, allocatable  :: values(:)
-
-   ao_bi_elec_integral_alpha = 0.d0
-   ao_bi_elec_integral_beta  = 0.d0
-   !$OMP PARALLEL DEFAULT(NONE)                                      &
-       !$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,n_elements_max,n_elements)&
-       !$OMP SHARED(ao_num,HF_density_matrix_ao_alpha,HF_density_matrix_ao_beta,&
-       !$OMP ao_integrals_map) &
-       !$OMP REDUCTION(+:ao_bi_elec_integral_alpha,ao_bi_elec_integral_beta)
-
-   call get_cache_map_n_elements_max(ao_integrals_map,n_elements_max)
-   allocate(keys(n_elements_max), values(n_elements_max))
-
-   !$OMP DO SCHEDULE(dynamic)
-   do i8=0_8,ao_integrals_map%map_size
-     n_elements = n_elements_max
-     call get_cache_map(ao_integrals_map,i8,keys,values,n_elements)
-     do k1=1,n_elements
-       call bielec_integrals_index_reverse(kk,ii,ll,jj,keys(k1))
-
-       do k2=1,8
-         if (kk(k2)==0) then
-           cycle
-         endif
-         i = ii(k2)
-         j = jj(k2)
-         k = kk(k2)
-         l = ll(k2)
-         integral = (HF_density_matrix_ao_alpha(k,l)+HF_density_matrix_ao_beta(k,l)) * values(k1)
-         ao_bi_elec_integral_alpha(i,j) += integral
-         ao_bi_elec_integral_beta (i,j) += integral
-         integral = values(k1)
-         ao_bi_elec_integral_alpha(l,j) -= HF_density_matrix_ao_alpha(k,i) * integral
-         ao_bi_elec_integral_beta (l,j) -= HF_density_matrix_ao_beta (k,i) * integral
-       enddo
-     enddo
-   enddo
-   !$OMP END DO
-   deallocate(keys,values)
-   !$OMP END PARALLEL
-
- endif
-
-END_PROVIDER
-
-
-
-
-
-
-BEGIN_PROVIDER [ double precision, Fock_matrix_alpha_mo, (mo_tot_num_align,mo_tot_num) ]
-   implicit none
-   BEGIN_DOC
-   ! Fock matrix on the MO basis
-   END_DOC
-   double precision, allocatable  :: T(:,:)
-   allocate ( T(ao_num_align,mo_tot_num) )
-   !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T
-   call dgemm('N','N', ao_num, mo_tot_num, ao_num,                   &
-       1.d0, Fock_matrix_alpha_ao,size(Fock_matrix_alpha_ao,1),      &
-       mo_coef, size(mo_coef,1),                                     &
-       0.d0, T, ao_num_align)
-   call dgemm('T','N', mo_tot_num, mo_tot_num, ao_num,               &
-       1.d0, mo_coef,size(mo_coef,1),                                &
-       T, size(T,1),                                                 &
-       0.d0, Fock_matrix_alpha_mo, mo_tot_num_align)
-   deallocate(T)
-END_PROVIDER
- 
- 
-BEGIN_PROVIDER [ double precision, Fock_matrix_beta_mo, (mo_tot_num_align,mo_tot_num) ]
-   implicit none
-   BEGIN_DOC
-   ! Fock matrix on the MO basis
-   END_DOC
-   double precision, allocatable  :: T(:,:)
-   allocate ( T(ao_num_align,mo_tot_num) )
-   !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T
-   call dgemm('N','N', ao_num, mo_tot_num, ao_num,                   &
-       1.d0, Fock_matrix_beta_ao,size(Fock_matrix_beta_ao,1),        &
-       mo_coef, size(mo_coef,1),                                     &
-       0.d0, T, ao_num_align)
-   call dgemm('T','N', mo_tot_num, mo_tot_num, ao_num,               &
-       1.d0, mo_coef,size(mo_coef,1),                                &
-       T, size(T,1),                                                 &
-       0.d0, Fock_matrix_beta_mo, mo_tot_num_align)
-   deallocate(T)
-END_PROVIDER
- 
-BEGIN_PROVIDER [ double precision, HF_energy ]
- implicit none
- BEGIN_DOC
- ! Hartree-Fock energy
- END_DOC
- HF_energy = nuclear_repulsion
- 
- integer                        :: i,j
- do j=1,ao_num
-   do i=1,ao_num
-     HF_energy += 0.5d0 * (                                          &
-         (ao_mono_elec_integral(i,j) + Fock_matrix_alpha_ao(i,j) ) *  HF_density_matrix_ao_alpha(i,j) +&
-         (ao_mono_elec_integral(i,j) + Fock_matrix_beta_ao (i,j) ) *  HF_density_matrix_ao_beta (i,j) )
-   enddo
- enddo
-  
-END_PROVIDER
-
-
-BEGIN_PROVIDER [ double precision, Fock_matrix_ao, (ao_num_align, ao_num) ]
- implicit none
- BEGIN_DOC
- ! Fock matrix in AO basis set
- END_DOC
- 
- if (elec_alpha_num == elec_beta_num) then
-   integer                        :: i,j
-   do j=1,ao_num
-     !DIR$ VECTOR ALIGNED
-     do i=1,ao_num_align
-       Fock_matrix_ao(i,j) = Fock_matrix_alpha_ao(i,j)
-     enddo
-   enddo
- else
-   double precision, allocatable :: T(:,:), M(:,:)
-   ! F_ao = S C F_mo C^t S
-   allocate (T(ao_num_align,ao_num),M(ao_num_align,ao_num))
-   call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0,                   &
-       ao_overlap, size(ao_overlap,1),                               &
-       mo_coef, size(mo_coef,1),                                     &
-       0.d0,                                                         &
-       M, size(M,1))
-   call dgemm('N','N', ao_num,mo_tot_num,mo_tot_num, 1.d0,           &
-       M, size(M,1),                                                 &
-       Fock_matrix_mo, size(Fock_matrix_mo,1),                       &
-       0.d0,                                                         &
-       T, size(T,1))
-   call dgemm('N','T', mo_tot_num,ao_num,mo_tot_num, 1.d0,           &
-       T, size(T,1),                                                 &
-       mo_coef, size(mo_coef,1),                                     &
-       0.d0,                                                         &
-       M, size(M,1))
-   call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0,                   &
-       M, size(M,1),                                                 &
-       ao_overlap, size(ao_overlap,1),                               &
-       0.d0,                                                         &
-       Fock_matrix_ao, size(Fock_matrix_ao,1))
-
-   deallocate(T)
- endif
-END_PROVIDER
-
-subroutine Fock_mo_to_ao(FMO,LDFMO,FAO,LDFAO)
-  implicit none
-  integer, intent(in)            :: LDFMO ! size(FMO,1)
-  integer, intent(in)            :: LDFAO ! size(FAO,1)
-  double precision, intent(in)   :: FMO(LDFMO,*)
-  double precision, intent(out)  :: FAO(LDFAO,*)
-  
-  double precision, allocatable  :: T(:,:), M(:,:)
-  ! F_ao = S C F_mo C^t S
-  allocate (T(ao_num_align,ao_num),M(ao_num_align,ao_num))
-  call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0,                    &
-      ao_overlap, size(ao_overlap,1),                                &
-      mo_coef, size(mo_coef,1),                                      &
-      0.d0,                                                          &
-      M, size(M,1))
-  call dgemm('N','N', ao_num,mo_tot_num,mo_tot_num, 1.d0,            &
-      M, size(M,1),                                                  &
-      FMO, size(FMO,1),                                              &
-      0.d0,                                                          &
-      T, size(T,1))
-  call dgemm('N','T', mo_tot_num,ao_num,mo_tot_num, 1.d0,            &
-      T, size(T,1),                                                  &
-      mo_coef, size(mo_coef,1),                                      &
-      0.d0,                                                          &
-      M, size(M,1))
-  call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0,                    &
-      M, size(M,1),                                                  &
-      ao_overlap, size(ao_overlap,1),                                &
-      0.d0,                                                          &
-      FAO, size(FAO,1))
-  deallocate(T,M)
-end
-
diff --git a/src/Hartree_Fock/HF_density_matrix_ao.irp.f b/src/Hartree_Fock/HF_density_matrix_ao.irp.f
deleted file mode 100644
index e8585f59..00000000
--- a/src/Hartree_Fock/HF_density_matrix_ao.irp.f
+++ /dev/null
@@ -1,41 +0,0 @@
-BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_alpha, (ao_num_align,ao_num) ]
-   implicit none
-   BEGIN_DOC
-   ! S^-1 x Alpha density matrix in the AO basis x S^-1
-   END_DOC
-   
-   call dgemm('N','T',ao_num,ao_num,elec_alpha_num,1.d0, &
-        mo_coef, size(mo_coef,1), &
-        mo_coef, size(mo_coef,1), 0.d0, &
-        HF_density_matrix_ao_alpha, size(HF_density_matrix_ao_alpha,1))
-
-END_PROVIDER
-
-BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_beta,  (ao_num_align,ao_num) ]
-   implicit none
-   BEGIN_DOC
-   ! S^-1 Beta density matrix in the AO basis x S^-1
-   END_DOC
-   
-   call dgemm('N','T',ao_num,ao_num,elec_beta_num,1.d0, &
-        mo_coef, size(mo_coef,1), &
-        mo_coef, size(mo_coef,1), 0.d0, &
-        HF_density_matrix_ao_beta, size(HF_density_matrix_ao_beta,1))
-
-END_PROVIDER
- 
-BEGIN_PROVIDER [ double precision, HF_density_matrix_ao, (ao_num_align,ao_num) ]
-   implicit none
-   BEGIN_DOC
-   ! S^-1 Density matrix in the AO basis S^-1
-   END_DOC
-   ASSERT (size(HF_density_matrix_ao,1) == size(HF_density_matrix_ao_alpha,1))
-   if (elec_alpha_num== elec_beta_num) then
-     HF_density_matrix_ao = HF_density_matrix_ao_alpha + HF_density_matrix_ao_alpha
-   else
-     ASSERT (size(HF_density_matrix_ao,1) == size(HF_density_matrix_ao_beta ,1))
-     HF_density_matrix_ao = HF_density_matrix_ao_alpha + HF_density_matrix_ao_beta
-   endif
-   
-END_PROVIDER
- 
diff --git a/src/Hartree_Fock/Huckel_guess.irp.f b/src/Hartree_Fock/Huckel_guess.irp.f
deleted file mode 100644
index ed264005..00000000
--- a/src/Hartree_Fock/Huckel_guess.irp.f
+++ /dev/null
@@ -1,6 +0,0 @@
-program guess
-  implicit none
-  character*(64)                 :: label
-  call huckel_guess
-  
-end
diff --git a/src/Hartree_Fock/NEEDED_CHILDREN_MODULES b/src/Hartree_Fock/NEEDED_CHILDREN_MODULES
deleted file mode 100644
index 784cb0fb..00000000
--- a/src/Hartree_Fock/NEEDED_CHILDREN_MODULES
+++ /dev/null
@@ -1 +0,0 @@
-Integrals_Bielec MOGuess
diff --git a/src/Hartree_Fock/README.rst b/src/Hartree_Fock/README.rst
deleted file mode 100644
index 4dacf17c..00000000
--- a/src/Hartree_Fock/README.rst
+++ /dev/null
@@ -1,152 +0,0 @@
-===================
-Hartree-Fock Module
-===================
-
-From the 140 molecules of the G2 set, only LiO, ONa don't converge well.
-
-Needed Modules
-==============
-
-.. Do not edit this section. It was auto-generated from the
-.. by the `update_README.py` script.
-
-.. image:: tree_dependency.png
-
-* `Integrals_Bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec>`_
-* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
-
-Documentation
-=============
-
-.. Do not edit this section. It was auto-generated from the
-.. by the `update_README.py` script.
-
-`ao_bi_elec_integral_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L102>`_
-  Alpha Fock matrix in AO basis set
-
-
-`ao_bi_elec_integral_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L103>`_
-  Alpha Fock matrix in AO basis set
-
-
-`create_guess <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L8>`_
-  Create an MO guess if no MOs are present in the EZFIO directory
-
-
-`damping_scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/damping_SCF.irp.f#L1>`_
-  Undocumented
-
-
-`diagonal_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L1>`_
-  Diagonal Fock matrix in the MO basis
-
-
-`diagonal_fock_matrix_mo_sum <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L67>`_
-  diagonal element of the fock matrix calculated as the sum over all the interactions
-  with all the electrons in the RHF determinant
-  diagonal_Fock_matrix_mo_sum(i) = sum_{j=1, N_elec} 2 J_ij -K_ij
-
-
-`eigenvectors_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L2>`_
-  Diagonal Fock matrix in the MO basis
-
-
-`fock_matrix_alpha_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L83>`_
-  Alpha Fock matrix in AO basis set
-
-
-`fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L231>`_
-  Fock matrix on the MO basis
-
-
-`fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L289>`_
-  Fock matrix in AO basis set
-
-
-`fock_matrix_beta_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L84>`_
-  Alpha Fock matrix in AO basis set
-
-
-`fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L251>`_
-  Fock matrix on the MO basis
-
-
-`fock_matrix_diag_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L2>`_
-  Fock matrix on the MO basis.
-  For open shells, the ROHF Fock Matrix is
-  .br
-  |   F-K    |  F + K/2  |    F     |
-  |---------------------------------|
-  | F + K/2  |     F     |  F - K/2 |
-  |---------------------------------|
-  |    F     |  F - K/2  |  F + K   |
-  .br
-  F = 1/2 (Fa + Fb)
-  .br
-  K = Fb - Fa
-  .br
-
-
-`fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L1>`_
-  Fock matrix on the MO basis.
-  For open shells, the ROHF Fock Matrix is
-  .br
-  |   F-K    |  F + K/2  |    F     |
-  |---------------------------------|
-  | F + K/2  |     F     |  F - K/2 |
-  |---------------------------------|
-  |    F     |  F - K/2  |  F + K   |
-  .br
-  F = 1/2 (Fa + Fb)
-  .br
-  K = Fb - Fa
-  .br
-
-
-`fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L332>`_
-  Undocumented
-
-
-`guess <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Huckel_guess.irp.f#L1>`_
-  Undocumented
-
-
-`hf_density_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L27>`_
-  S^-1 Density matrix in the AO basis S^-1
-
-
-`hf_density_matrix_ao_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L1>`_
-  S^-1 x Alpha density matrix in the AO basis x S^-1
-
-
-`hf_density_matrix_ao_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L14>`_
-  S^-1 Beta density matrix in the AO basis x S^-1
-
-
-`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L270>`_
-  Hartree-Fock energy
-
-
-`huckel_guess <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/huckel.irp.f#L1>`_
-  Build the MOs using the extended Huckel model
-
-
-`mo_guess_type <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ezfio_interface.irp.f#L28>`_
-  Initial MO guess. Can be [ Huckel | HCore ]
-
-
-`n_it_scf_max <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ezfio_interface.irp.f#L6>`_
-  Maximum number of SCF iterations
-
-
-`run <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L33>`_
-  Run SCF calculation
-
-
-`scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L2>`_
-  Undocumented
-
-
-`thresh_scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ezfio_interface.irp.f#L46>`_
-  Threshold on the convergence of the Hartree Fock energy
-
diff --git a/src/Hartree_Fock/SCF.irp.f b/src/Hartree_Fock/SCF.irp.f
deleted file mode 100644
index 33e1ac6c..00000000
--- a/src/Hartree_Fock/SCF.irp.f
+++ /dev/null
@@ -1,52 +0,0 @@
-
-program scf
-  call create_guess
-  call orthonormalize_mos
-  call run
-end
-
-subroutine create_guess
-  implicit none
-  BEGIN_DOC
-! Create an MO guess if no MOs are present in the EZFIO directory
-  END_DOC
-  logical                        :: exists
-  PROVIDE ezfio_filename
-  call ezfio_has_mo_basis_mo_coef(exists)
-  if (.not.exists) then
-    if (mo_guess_type == "HCore") then
-      mo_coef = ao_ortho_lowdin_coef
-      TOUCH mo_coef
-      mo_label = 'Guess'
-      call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral,size(mo_mono_elec_integral,1),size(mo_mono_elec_integral,2),mo_label)
-      SOFT_TOUCH mo_coef mo_label
-    else if (mo_guess_type == "Huckel") then
-      call huckel_guess
-    else
-      print *,  'Unrecognized MO guess type : '//mo_guess_type
-      stop 1
-    endif
-  endif
-end
-
-
-subroutine run
-
-  use bitmasks
-  implicit none
-  BEGIN_DOC
-! Run SCF calculation
-  END_DOC
-  double precision               :: SCF_energy_before,SCF_energy_after,diag_H_mat_elem,get_mo_bielec_integral
-  double precision               :: E0
-  integer                        :: i_it, i, j, k
-   
-  E0 = HF_energy 
-
-  thresh_SCF = 1.d-10
-  call damping_SCF
-  mo_label = "Canonical"
-  TOUCH mo_label mo_coef
-  call save_mos
-  
-end
diff --git a/src/Hartree_Fock/damping_SCF.irp.f b/src/Hartree_Fock/damping_SCF.irp.f
deleted file mode 100644
index d55bc8b8..00000000
--- a/src/Hartree_Fock/damping_SCF.irp.f
+++ /dev/null
@@ -1,127 +0,0 @@
-subroutine damping_SCF
-  implicit none
-  double precision               :: E
-  double precision, allocatable  :: D_alpha(:,:), D_beta(:,:)
-  double precision               :: E_new
-  double precision, allocatable  :: D_new_alpha(:,:), D_new_beta(:,:), F_new(:,:)
-  double precision, allocatable  :: delta_alpha(:,:), delta_beta(:,:)
-  double precision               :: lambda, E_half, a, b, delta_D, delta_E, E_min
-  
-  integer                        :: i,j,k
-  logical                        :: saving
-  character                      :: save_char
-
-  allocate(                                                          &
-      D_alpha( ao_num_align, ao_num ),                               &
-      D_beta( ao_num_align, ao_num ),                                &
-      F_new( ao_num_align, ao_num ),                                 &
-      D_new_alpha( ao_num_align, ao_num ),                           &
-      D_new_beta( ao_num_align, ao_num ),                            &
-      delta_alpha( ao_num_align, ao_num ),                           &
-      delta_beta( ao_num_align, ao_num ))
-  
-  do j=1,ao_num
-    do i=1,ao_num
-      D_alpha(i,j) = HF_density_matrix_ao_alpha(i,j)
-      D_beta (i,j) = HF_density_matrix_ao_beta (i,j)
-    enddo
-  enddo
-  
-  
-  call write_time(output_hartree_fock)
-
-  write(output_hartree_fock,'(A4,X,A16, X, A16, X, A16, X, A4 )'), '====','================','================','================', '===='
-  write(output_hartree_fock,'(A4,X,A16, X, A16, X, A16, X, A4 )'), '  N ', 'Energy  ', 'Energy diff  ', 'Density diff  ', 'Save'
-  write(output_hartree_fock,'(A4,X,A16, X, A16, X, A16, X, A4 )'), '====','================','================','================', '===='
-
-  E = HF_energy + 1.d0
-  E_min = HF_energy
-  delta_D = 0.d0
-  do k=1,n_it_scf_max
-    
-    delta_E = HF_energy - E
-    E = HF_energy
-    
-    if ( (delta_E < 0.d0).and.(dabs(delta_E) < thresh_scf) ) then
-      exit
-    endif
-
-    saving = E < E_min
-    if (saving) then
-      call save_mos
-      save_char = 'X'
-      E_min = E
-    else
-      save_char = ' '
-    endif
-
-    write(output_hartree_fock,'(I4,X,F16.10, X, F16.10, X, F16.10, 3X, A )'), &
-      k, E, delta_E, delta_D, save_char
-    
-    D_alpha = HF_density_matrix_ao_alpha
-    D_beta  = HF_density_matrix_ao_beta 
-    mo_coef = eigenvectors_fock_matrix_mo
-    TOUCH mo_coef
-    
-    D_new_alpha = HF_density_matrix_ao_alpha
-    D_new_beta  = HF_density_matrix_ao_beta 
-    F_new = Fock_matrix_ao
-    E_new = HF_energy
-
-    delta_alpha = D_new_alpha - D_alpha
-    delta_beta  = D_new_beta  - D_beta 
-    
-    lambda = .5d0
-    E_half = 0.d0
-    do while (E_half > E)
-      HF_density_matrix_ao_alpha = D_alpha + lambda * delta_alpha
-      HF_density_matrix_ao_beta  = D_beta  + lambda * delta_beta
-      TOUCH HF_density_matrix_ao_alpha HF_density_matrix_ao_beta
-      mo_coef = eigenvectors_fock_matrix_mo
-      TOUCH mo_coef
-      E_half = HF_energy
-      if ((E_half > E).and.(E_new < E)) then
-        lambda = 1.d0
-        exit
-      else if ((E_half > E).and.(lambda > 5.d-2)) then
-        lambda = 0.5d0 * lambda
-        E_new = E_half
-      else
-        exit
-      endif
-    enddo
-
-    a = (E_new + E - 2.d0*E_half)*2.d0
-    b = -E_new - 3.d0*E + 4.d0*E_half
-    lambda = -lambda*b/a
-    D_alpha = (1.d0-lambda) * D_alpha + lambda * D_new_alpha
-    D_beta  = (1.d0-lambda) * D_beta  + lambda * D_new_beta 
-    delta_E = HF_energy - E
-    do j=1,ao_num
-      do i=1,ao_num
-        delta_D = delta_D + &
-        (D_alpha(i,j) - HF_density_matrix_ao_alpha(i,j))*(D_alpha(i,j) - HF_density_matrix_ao_alpha(i,j)) + &
-        (D_beta (i,j) - HF_density_matrix_ao_beta (i,j))*(D_beta (i,j) - HF_density_matrix_ao_beta (i,j))
-      enddo
-    enddo
-    delta_D = dsqrt(delta_D/dble(ao_num)**2)
-    HF_density_matrix_ao_alpha = D_alpha
-    HF_density_matrix_ao_beta  = D_beta
-    TOUCH HF_density_matrix_ao_alpha HF_density_matrix_ao_beta
-    mo_coef = eigenvectors_fock_matrix_mo
-    TOUCH mo_coef
-
-
-  enddo
-  write(output_hartree_fock,'(A4,X,A16, X, A16, X, A16, X, A4 )'), '====','================','================','================', '===='
-  write(output_hartree_fock,*)
-  
-  call mo_as_eigvectors_of_mo_matrix(Fock_matrix_mo,size(Fock_matrix_mo,1),size(Fock_matrix_mo,2),mo_label)
-
-  call write_double(output_hartree_fock, E_min, 'Hartree-Fock energy')
-  call ezfio_set_hartree_fock_energy(E_min)
-
-  call write_time(output_hartree_fock)
-
-  deallocate(D_alpha,D_beta,F_new,D_new_alpha,D_new_beta,delta_alpha,delta_beta)
-end
diff --git a/src/Hartree_Fock/diagonalize_fock.irp.f b/src/Hartree_Fock/diagonalize_fock.irp.f
deleted file mode 100644
index 90bfddcb..00000000
--- a/src/Hartree_Fock/diagonalize_fock.irp.f
+++ /dev/null
@@ -1,91 +0,0 @@
- BEGIN_PROVIDER [ double precision, diagonal_Fock_matrix_mo, (ao_num) ]
-&BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num_align,mo_tot_num) ]
-   implicit none
-   BEGIN_DOC
-   ! Diagonal Fock matrix in the MO basis
-   END_DOC
-   
-   integer                        :: i,j
-   integer                        :: liwork, lwork, n, info
-   integer, allocatable           :: iwork(:)
-   double precision, allocatable  :: work(:), F(:,:), S(:,:)
-   
-   allocate(F(ao_num_align,ao_num), S(ao_num_align,ao_num) )
-   do j=1,ao_num
-     do i=1,ao_num
-       S(i,j) = ao_overlap(i,j)
-       F(i,j) = Fock_matrix_ao(i,j)
-     enddo
-   enddo
-
-   n = ao_num
-   lwork = 1+6*n + 2*n*n
-   liwork = 3 + 5*n
-   
-   allocate(work(lwork), iwork(liwork) )
-
-   lwork = -1
-   liwork = -1
-
-   call dsygvd(1,'v','u',ao_num,F,size(F,1),S,size(S,1),&
-     diagonal_Fock_matrix_mo, work, lwork, iwork, liwork, info)
-!    call dsygv(1, 'v', 'u',ao_num,F,size(F,1),S,size(S,1),&
-!     diagonal_Fock_matrix_mo, work, lwork, info)
-
-
-
-   if (info /= 0) then
-     print *,  irp_here//' failed : ', info
-     stop 1
-   endif
-   lwork = int(work(1))
-   liwork = iwork(1)
-   deallocate(work,iwork)
-   allocate(work(lwork), iwork(liwork) )
-!   deallocate(work)
-!   allocate(work(lwork))
-
-   call dsygvd(1,'v','u',ao_num,F,size(F,1),S,size(S,1),&
-     diagonal_Fock_matrix_mo, work, lwork, iwork, liwork, info)
-
-!    call dsygv(1, 'v', 'u',ao_num,F,size(F,1),S,size(S,1),&
-!     diagonal_Fock_matrix_mo, work, lwork, info)
-
-   if (info /= 0) then
-     print *,  irp_here//' failed : ', info
-     stop 1
-   endif
-   do j=1,mo_tot_num
-     do i=1,ao_num
-       eigenvectors_Fock_matrix_mo(i,j) = F(i,j)
-     enddo
-   enddo
-
-   deallocate(work, iwork, F, S)
-END_PROVIDER
- 
-BEGIN_PROVIDER [double precision, diagonal_Fock_matrix_mo_sum, (mo_tot_num)]
- implicit none
- BEGIN_DOC
- ! diagonal element of the fock matrix calculated as the sum over all the interactions 
- ! with all the electrons in the RHF determinant
- ! diagonal_Fock_matrix_mo_sum(i) = sum_{j=1, N_elec} 2 J_ij -K_ij 
- END_DOC
- integer :: i,j
- double precision :: accu
- do i = 1,elec_alpha_num
-  accu = 0.d0
-  do j = 1, elec_alpha_num
-   accu += 2.d0 * mo_bielec_integral_jj_from_ao(i,j) - mo_bielec_integral_jj_exchange_from_ao(i,j)
-  enddo
-  diagonal_Fock_matrix_mo_sum(i) = accu + mo_mono_elec_integral(i,i)
- enddo
- do i = elec_alpha_num+1,mo_tot_num
-  accu = 0.d0
-  do j = 1, elec_alpha_num
-   accu += 2.d0 * mo_bielec_integral_jj_from_ao(i,j) - mo_bielec_integral_jj_exchange_from_ao(i,j)
-  enddo
-  diagonal_Fock_matrix_mo_sum(i) = accu + mo_mono_elec_integral(i,i)
- enddo
-
-END_PROVIDER
diff --git a/src/Hartree_Fock/huckel.irp.f b/src/Hartree_Fock/huckel.irp.f
deleted file mode 100644
index 4ea8d93f..00000000
--- a/src/Hartree_Fock/huckel.irp.f
+++ /dev/null
@@ -1,34 +0,0 @@
-subroutine huckel_guess
-  implicit none
-  BEGIN_DOC
-! Build the MOs using the extended Huckel model
-  END_DOC
-  integer                        :: i,j
-  double precision               :: tmp_matrix(ao_num_align,ao_num),accu
-  double precision               :: c
-  character*(64)                 :: label
-
-  mo_coef = ao_ortho_lowdin_coef
-  TOUCH mo_coef
-  label = "Guess"
-  call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral,          &
-      size(mo_mono_elec_integral,1),size(mo_mono_elec_integral,2),label)
-  TOUCH mo_coef
-
-  c = 0.5d0 * 1.75d0
-  do j=1,ao_num
-    do i=1,ao_num
-      if (i/=j) then
-        Fock_matrix_ao(i,j) = c*ao_overlap(i,j)*(ao_mono_elec_integral(i,i) + &
-           ao_mono_elec_integral(j,j))
-      else
-        Fock_matrix_ao(i,j) = Fock_matrix_alpha_ao(i,j)
-      endif
-    enddo
-  enddo
-  TOUCH Fock_matrix_ao
-  mo_coef = eigenvectors_fock_matrix_mo
-  SOFT_TOUCH mo_coef
-  call save_mos
-
-end
diff --git a/src/Hartree_Fock/tree_dependency.png b/src/Hartree_Fock/tree_dependency.png
deleted file mode 100644
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From 6a91e63cf33cee3defc9b8bc98b57353ee539bbc Mon Sep 17 00:00:00 2001
From: Thomas Applencourt <t.applencourt@gmail.com>
Date: Wed, 17 Jun 2015 18:22:08 +0200
Subject: [PATCH 03/19] Move into plugins

---
 {src => plugins}/CAS_SD/.gitignore            |   0
 {src => plugins}/CAS_SD/EZFIO.cfg             |   0
 {src => plugins}/CAS_SD/H_apply.irp.f         |   0
 .../CAS_SD/NEEDED_CHILDREN_MODULES            |   0
 {src => plugins}/CAS_SD/README.rst            |   0
 {src => plugins}/CAS_SD/cas_sd.irp.f          |   0
 {src => plugins}/CAS_SD/cas_sd_selected.irp.f |   0
 {src => plugins}/CAS_SD/tree_dependency.png   | Bin
 {src => plugins}/CID/.gitignore               |   0
 {src => plugins}/CID/H_apply.irp.f            |   0
 {src => plugins}/CID/NEEDED_CHILDREN_MODULES  |   0
 {src => plugins}/CID/README.rst               |   0
 {src => plugins}/CID/cid.irp.f                |   0
 {src => plugins}/CID/cid_lapack.irp.f         |   0
 {src => plugins}/CID/tree_dependency.png      | Bin
 {src => plugins}/CID_SC2_selected/.gitignore  |   0
 .../CID_SC2_selected/H_apply.irp.f            |   0
 .../CID_SC2_selected/NEEDED_CHILDREN_MODULES  |   0
 {src => plugins}/CID_SC2_selected/README.rst  |   0
 .../CID_SC2_selected/cid_sc2_selection.irp.f  |   0
 .../CID_SC2_selected/tree_dependency.png      | Bin
 {src => plugins}/CID_selected/.gitignore      |   0
 {src => plugins}/CID_selected/H_apply.irp.f   |   0
 .../CID_selected/NEEDED_CHILDREN_MODULES      |   0
 {src => plugins}/CID_selected/README.rst      |   0
 .../CID_selected/cid_selection.irp.f          |   0
 .../CID_selected/tree_dependency.png          | Bin
 {src => plugins}/CIS/.gitignore               |   0
 {src => plugins}/CIS/H_apply.irp.f            |   0
 {src => plugins}/CIS/NEEDED_CHILDREN_MODULES  |   0
 {src => plugins}/CIS/README.rst               |   0
 {src => plugins}/CIS/cis.irp.f                |   0
 {src => plugins}/CIS/super_ci.irp.f           |   0
 {src => plugins}/CIS/tree_dependency.png      | Bin
 {src => plugins}/CISD/.gitignore              |   0
 {src => plugins}/CISD/H_apply.irp.f           |   0
 {src => plugins}/CISD/NEEDED_CHILDREN_MODULES |   0
 {src => plugins}/CISD/README.rst              |   0
 {src => plugins}/CISD/cisd.irp.f              |   0
 {src => plugins}/CISD/cisd_lapack.irp.f       |   0
 {src => plugins}/CISD/tree_dependency.png     | Bin
 {src => plugins}/CISD_SC2_selected/.gitignore |   0
 {src => plugins}/CISD_SC2_selected/EZFIO.cfg  |   0
 .../CISD_SC2_selected/H_apply.irp.f           |   0
 .../CISD_SC2_selected/NEEDED_CHILDREN_MODULES |   0
 {src => plugins}/CISD_SC2_selected/README.rst |   0
 .../cisd_sc2_selection.irp.f                  |   0
 .../CISD_SC2_selected/tree_dependency.png     | Bin
 {src => plugins}/CISD_selected/.gitignore     |   0
 {src => plugins}/CISD_selected/H_apply.irp.f  |   0
 .../CISD_selected/NEEDED_CHILDREN_MODULES     |   0
 {src => plugins}/CISD_selected/README.rst     |   0
 .../CISD_selected/cisd_selection.irp.f        |   0
 .../CISD_selected/tree_dependency.png         | Bin
 {src => plugins}/DDCI_selected/.gitignore     |   0
 {src => plugins}/DDCI_selected/EZFIO.cfg      |   0
 {src => plugins}/DDCI_selected/H_apply.irp.f  |   0
 .../DDCI_selected/NEEDED_CHILDREN_MODULES     |   0
 {src => plugins}/DDCI_selected/README.rst     |   0
 {src => plugins}/DDCI_selected/ddci.irp.f     |   0
 .../DDCI_selected/tree_dependency.png         | Bin
 {src => plugins}/DensityFit/.gitignore        |   0
 .../DensityFit/NEEDED_CHILDREN_MODULES        |   0
 {src => plugins}/DensityFit/README.rst        |   0
 .../DensityFit/aux_basis.ezfio_config         |   0
 {src => plugins}/DensityFit/aux_basis.irp.f   |   0
 {src => plugins}/DensityFit/overlap.irp.f     |   0
 .../DensityFit/tree_dependency.png            | Bin
 {src => plugins}/DensityMatrix/.gitignore     |   0
 {src => plugins}/DensityMatrix/README.rst     |   0
 .../DensityMatrix/density_matrix.irp.f        |   0
 {src => plugins}/DensityMatrix/det_num.irp.f  |   0
 {src => plugins}/FCIdump/.gitignore           |   0
 .../FCIdump/NEEDED_CHILDREN_MODULES           |   0
 {src => plugins}/FCIdump/README.rst           |   0
 {src => plugins}/FCIdump/fcidump.irp.f        |   0
 {src => plugins}/FCIdump/tree_dependency.png  | Bin
 plugins/Full_CI/.gitignore                    |  34 ++
 plugins/Full_CI/EZFIO.cfg                     |  10 +
 plugins/Full_CI/H_apply.irp.f                 |  44 +++
 .../Full_CI}/NEEDED_CHILDREN_MODULES          |   0
 plugins/Full_CI/README.rst                    | 167 ++++++++
 plugins/Full_CI/full_ci.irp.f                 |  91 +++++
 plugins/Full_CI/full_ci_no_skip.irp.f         |  91 +++++
 plugins/Full_CI/target_pt2.irp.f              |  76 ++++
 plugins/Full_CI/tree_dependency.png           | Bin 0 -> 102882 bytes
 plugins/Full_CI/var_pt2_ratio.irp.f           |  71 ++++
 {src => plugins}/Generators_CAS/.gitignore    |   0
 .../Generators_CAS/NEEDED_CHILDREN_MODULES    |   0
 {src => plugins}/Generators_CAS/README.rst    |   0
 .../Generators_CAS/generators.irp.f           |   0
 .../Generators_CAS/tree_dependency.png        | Bin
 {src => plugins}/Generators_full/.gitignore   |   0
 .../Generators_full/NEEDED_CHILDREN_MODULES   |   0
 {src => plugins}/Generators_full/README.rst   |   0
 .../Generators_full/generators.irp.f          |   0
 .../Generators_full/tree_dependency.png       | Bin
 .../Generators_restart/.gitignore             |   0
 .../NEEDED_CHILDREN_MODULES                   |   0
 .../Generators_restart/README.rst             |   0
 .../Generators_restart/generators.irp.f       |   0
 .../Generators_restart/tree_dependency.png    | Bin
 plugins/Hartree_Fock/.gitignore               |  26 ++
 plugins/Hartree_Fock/EZFIO.cfg                |  22 ++
 plugins/Hartree_Fock/Fock_matrix.irp.f        | 364 ++++++++++++++++++
 .../Hartree_Fock/HF_density_matrix_ao.irp.f   |  41 ++
 plugins/Hartree_Fock/Hartree_Fock             |   1 +
 plugins/Hartree_Fock/Huckel_guess.irp.f       |   6 +
 plugins/Hartree_Fock/NEEDED_CHILDREN_MODULES  |   1 +
 plugins/Hartree_Fock/README.rst               | 152 ++++++++
 plugins/Hartree_Fock/SCF.irp.f                |  52 +++
 plugins/Hartree_Fock/damping_SCF.irp.f        | 127 ++++++
 plugins/Hartree_Fock/diagonalize_fock.irp.f   |  91 +++++
 plugins/Hartree_Fock/huckel.irp.f             |  34 ++
 plugins/Hartree_Fock/test                     |   0
 plugins/Hartree_Fock/tree_dependency.png      | Bin 0 -> 60461 bytes
 {src => plugins}/MP2/.gitignore               |   0
 {src => plugins}/MP2/H_apply.irp.f            |   0
 {src => plugins}/MP2/NEEDED_CHILDREN_MODULES  |   0
 {src => plugins}/MP2/README.rst               |   0
 {src => plugins}/MP2/mp2.irp.f                |   0
 {src => plugins}/MP2/tree_dependency.png      | Bin
 {src => plugins}/MRCC/.gitignore              |   0
 {src => plugins}/MRCC/EZFIO.cfg               |   0
 {src => plugins}/MRCC/H_apply.irp.f           |   0
 plugins/MRCC/NEEDED_CHILDREN_MODULES          |   1 +
 {src => plugins}/MRCC/README.rst              |   0
 {src => plugins}/MRCC/davidson.irp.f          |   0
 {src => plugins}/MRCC/mrcc.irp.f              |   0
 {src => plugins}/MRCC/mrcc_dress.irp.f        |   0
 {src => plugins}/MRCC/mrcc_utils.irp.f        |   0
 {src => plugins}/MRCC/tree_dependency.png     | Bin
 {src => plugins}/Molden/.gitignore            |   0
 .../Molden/NEEDED_CHILDREN_MODULES            |   0
 {src => plugins}/Molden/README.rst            |   0
 {src => plugins}/Molden/print_mo.irp.f        |   0
 {src => plugins}/Molden/tree_dependency.png   | Bin
 {src => plugins}/Perturbation/.gitignore      |   0
 {src => plugins}/Perturbation/EZFIO.cfg       |   0
 .../Perturbation/Moller_plesset.irp.f         |   0
 .../Perturbation/NEEDED_CHILDREN_MODULES      |   0
 {src => plugins}/Perturbation/README.rst      |   0
 .../Perturbation/delta_rho_perturbation.irp.f |   0
 .../Perturbation/dipole_moment.irp.f          |   0
 .../Perturbation/epstein_nesbet.irp.f         |   0
 {src => plugins}/Perturbation/exc_max.irp.f   |   0
 {src => plugins}/Perturbation/pert_sc2.irp.f  |   0
 .../Perturbation/pert_single.irp.f            |   0
 .../Perturbation/perturbation.irp.f           |   0
 .../Perturbation/perturbation.template.f      |   0
 {src => plugins}/Perturbation/selection.irp.f |   0
 .../Perturbation/tree_dependency.png          | Bin
 {src => plugins}/Properties/.gitignore        |   0
 {src => plugins}/Properties/EZFIO.cfg         |   0
 .../Properties/NEEDED_CHILDREN_MODULES        |   0
 {src => plugins}/Properties/README.rst        |   0
 {src => plugins}/Properties/average.irp.f     |   0
 {src => plugins}/Properties/delta_rho.irp.f   |   0
 {src => plugins}/Properties/properties.irp.f  |   0
 .../Properties/routines_test.irp.f            |   0
 .../slater_rules_mono_electronic.irp.f        |   0
 .../Properties/tree_dependency.png            | Bin
 {src => plugins}/QmcChem/.gitignore           |   0
 .../QmcChem/NEEDED_CHILDREN_MODULES           |   0
 {src => plugins}/QmcChem/README.rst           |   0
 .../QmcChem/pot_ao_pseudo_ints.irp.f          |   0
 {src => plugins}/QmcChem/pseudo.irp.f         |   0
 .../QmcChem/save_for_qmcchem.irp.f            |   0
 {src => plugins}/QmcChem/tree_dependency.png  | Bin
 {src => plugins}/Selectors_full/.gitignore    |   0
 .../Selectors_full/NEEDED_CHILDREN_MODULES    |   0
 {src => plugins}/Selectors_full/README.rst    |   0
 .../Selectors_full/e_corr_selectors.irp.f     |   0
 .../Selectors_full/selectors.irp.f            |   0
 .../Selectors_full/tree_dependency.png        | Bin
 .../Selectors_no_sorted/.gitignore            |   0
 .../NEEDED_CHILDREN_MODULES                   |   0
 .../Selectors_no_sorted/README.rst            |   0
 .../e_corr_selectors.irp.f                    |   0
 .../Selectors_no_sorted/selectors.irp.f       |   0
 .../Selectors_no_sorted/tree_dependency.png   | Bin
 {src => plugins}/SingleRefMethod/.gitignore   |   0
 .../SingleRefMethod/NEEDED_CHILDREN_MODULES   |   0
 {src => plugins}/SingleRefMethod/README.rst   |   0
 .../SingleRefMethod/generators.irp.f          |   0
 .../SingleRefMethod/tree_dependency.png       | Bin
 186 files changed, 1502 insertions(+)
 rename {src => plugins}/CAS_SD/.gitignore (100%)
 rename {src => plugins}/CAS_SD/EZFIO.cfg (100%)
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diff --git a/src/CAS_SD/.gitignore b/plugins/CAS_SD/.gitignore
similarity index 100%
rename from src/CAS_SD/.gitignore
rename to plugins/CAS_SD/.gitignore
diff --git a/src/CAS_SD/EZFIO.cfg b/plugins/CAS_SD/EZFIO.cfg
similarity index 100%
rename from src/CAS_SD/EZFIO.cfg
rename to plugins/CAS_SD/EZFIO.cfg
diff --git a/src/CAS_SD/H_apply.irp.f b/plugins/CAS_SD/H_apply.irp.f
similarity index 100%
rename from src/CAS_SD/H_apply.irp.f
rename to plugins/CAS_SD/H_apply.irp.f
diff --git a/src/CAS_SD/NEEDED_CHILDREN_MODULES b/plugins/CAS_SD/NEEDED_CHILDREN_MODULES
similarity index 100%
rename from src/CAS_SD/NEEDED_CHILDREN_MODULES
rename to plugins/CAS_SD/NEEDED_CHILDREN_MODULES
diff --git a/src/CAS_SD/README.rst b/plugins/CAS_SD/README.rst
similarity index 100%
rename from src/CAS_SD/README.rst
rename to plugins/CAS_SD/README.rst
diff --git a/src/CAS_SD/cas_sd.irp.f b/plugins/CAS_SD/cas_sd.irp.f
similarity index 100%
rename from src/CAS_SD/cas_sd.irp.f
rename to plugins/CAS_SD/cas_sd.irp.f
diff --git a/src/CAS_SD/cas_sd_selected.irp.f b/plugins/CAS_SD/cas_sd_selected.irp.f
similarity index 100%
rename from src/CAS_SD/cas_sd_selected.irp.f
rename to plugins/CAS_SD/cas_sd_selected.irp.f
diff --git a/src/CAS_SD/tree_dependency.png b/plugins/CAS_SD/tree_dependency.png
similarity index 100%
rename from src/CAS_SD/tree_dependency.png
rename to plugins/CAS_SD/tree_dependency.png
diff --git a/src/CID/.gitignore b/plugins/CID/.gitignore
similarity index 100%
rename from src/CID/.gitignore
rename to plugins/CID/.gitignore
diff --git a/src/CID/H_apply.irp.f b/plugins/CID/H_apply.irp.f
similarity index 100%
rename from src/CID/H_apply.irp.f
rename to plugins/CID/H_apply.irp.f
diff --git a/src/CID/NEEDED_CHILDREN_MODULES b/plugins/CID/NEEDED_CHILDREN_MODULES
similarity index 100%
rename from src/CID/NEEDED_CHILDREN_MODULES
rename to plugins/CID/NEEDED_CHILDREN_MODULES
diff --git a/src/CID/README.rst b/plugins/CID/README.rst
similarity index 100%
rename from src/CID/README.rst
rename to plugins/CID/README.rst
diff --git a/src/CID/cid.irp.f b/plugins/CID/cid.irp.f
similarity index 100%
rename from src/CID/cid.irp.f
rename to plugins/CID/cid.irp.f
diff --git a/src/CID/cid_lapack.irp.f b/plugins/CID/cid_lapack.irp.f
similarity index 100%
rename from src/CID/cid_lapack.irp.f
rename to plugins/CID/cid_lapack.irp.f
diff --git a/src/CID/tree_dependency.png b/plugins/CID/tree_dependency.png
similarity index 100%
rename from src/CID/tree_dependency.png
rename to plugins/CID/tree_dependency.png
diff --git a/src/CID_SC2_selected/.gitignore b/plugins/CID_SC2_selected/.gitignore
similarity index 100%
rename from src/CID_SC2_selected/.gitignore
rename to plugins/CID_SC2_selected/.gitignore
diff --git a/src/CID_SC2_selected/H_apply.irp.f b/plugins/CID_SC2_selected/H_apply.irp.f
similarity index 100%
rename from src/CID_SC2_selected/H_apply.irp.f
rename to plugins/CID_SC2_selected/H_apply.irp.f
diff --git a/src/CID_SC2_selected/NEEDED_CHILDREN_MODULES b/plugins/CID_SC2_selected/NEEDED_CHILDREN_MODULES
similarity index 100%
rename from src/CID_SC2_selected/NEEDED_CHILDREN_MODULES
rename to plugins/CID_SC2_selected/NEEDED_CHILDREN_MODULES
diff --git a/src/CID_SC2_selected/README.rst b/plugins/CID_SC2_selected/README.rst
similarity index 100%
rename from src/CID_SC2_selected/README.rst
rename to plugins/CID_SC2_selected/README.rst
diff --git a/src/CID_SC2_selected/cid_sc2_selection.irp.f b/plugins/CID_SC2_selected/cid_sc2_selection.irp.f
similarity index 100%
rename from src/CID_SC2_selected/cid_sc2_selection.irp.f
rename to plugins/CID_SC2_selected/cid_sc2_selection.irp.f
diff --git a/src/CID_SC2_selected/tree_dependency.png b/plugins/CID_SC2_selected/tree_dependency.png
similarity index 100%
rename from src/CID_SC2_selected/tree_dependency.png
rename to plugins/CID_SC2_selected/tree_dependency.png
diff --git a/src/CID_selected/.gitignore b/plugins/CID_selected/.gitignore
similarity index 100%
rename from src/CID_selected/.gitignore
rename to plugins/CID_selected/.gitignore
diff --git a/src/CID_selected/H_apply.irp.f b/plugins/CID_selected/H_apply.irp.f
similarity index 100%
rename from src/CID_selected/H_apply.irp.f
rename to plugins/CID_selected/H_apply.irp.f
diff --git a/src/CID_selected/NEEDED_CHILDREN_MODULES b/plugins/CID_selected/NEEDED_CHILDREN_MODULES
similarity index 100%
rename from src/CID_selected/NEEDED_CHILDREN_MODULES
rename to plugins/CID_selected/NEEDED_CHILDREN_MODULES
diff --git a/src/CID_selected/README.rst b/plugins/CID_selected/README.rst
similarity index 100%
rename from src/CID_selected/README.rst
rename to plugins/CID_selected/README.rst
diff --git a/src/CID_selected/cid_selection.irp.f b/plugins/CID_selected/cid_selection.irp.f
similarity index 100%
rename from src/CID_selected/cid_selection.irp.f
rename to plugins/CID_selected/cid_selection.irp.f
diff --git a/src/CID_selected/tree_dependency.png b/plugins/CID_selected/tree_dependency.png
similarity index 100%
rename from src/CID_selected/tree_dependency.png
rename to plugins/CID_selected/tree_dependency.png
diff --git a/src/CIS/.gitignore b/plugins/CIS/.gitignore
similarity index 100%
rename from src/CIS/.gitignore
rename to plugins/CIS/.gitignore
diff --git a/src/CIS/H_apply.irp.f b/plugins/CIS/H_apply.irp.f
similarity index 100%
rename from src/CIS/H_apply.irp.f
rename to plugins/CIS/H_apply.irp.f
diff --git a/src/CIS/NEEDED_CHILDREN_MODULES b/plugins/CIS/NEEDED_CHILDREN_MODULES
similarity index 100%
rename from src/CIS/NEEDED_CHILDREN_MODULES
rename to plugins/CIS/NEEDED_CHILDREN_MODULES
diff --git a/src/CIS/README.rst b/plugins/CIS/README.rst
similarity index 100%
rename from src/CIS/README.rst
rename to plugins/CIS/README.rst
diff --git a/src/CIS/cis.irp.f b/plugins/CIS/cis.irp.f
similarity index 100%
rename from src/CIS/cis.irp.f
rename to plugins/CIS/cis.irp.f
diff --git a/src/CIS/super_ci.irp.f b/plugins/CIS/super_ci.irp.f
similarity index 100%
rename from src/CIS/super_ci.irp.f
rename to plugins/CIS/super_ci.irp.f
diff --git a/src/CIS/tree_dependency.png b/plugins/CIS/tree_dependency.png
similarity index 100%
rename from src/CIS/tree_dependency.png
rename to plugins/CIS/tree_dependency.png
diff --git a/src/CISD/.gitignore b/plugins/CISD/.gitignore
similarity index 100%
rename from src/CISD/.gitignore
rename to plugins/CISD/.gitignore
diff --git a/src/CISD/H_apply.irp.f b/plugins/CISD/H_apply.irp.f
similarity index 100%
rename from src/CISD/H_apply.irp.f
rename to plugins/CISD/H_apply.irp.f
diff --git a/src/CISD/NEEDED_CHILDREN_MODULES b/plugins/CISD/NEEDED_CHILDREN_MODULES
similarity index 100%
rename from src/CISD/NEEDED_CHILDREN_MODULES
rename to plugins/CISD/NEEDED_CHILDREN_MODULES
diff --git a/src/CISD/README.rst b/plugins/CISD/README.rst
similarity index 100%
rename from src/CISD/README.rst
rename to plugins/CISD/README.rst
diff --git a/src/CISD/cisd.irp.f b/plugins/CISD/cisd.irp.f
similarity index 100%
rename from src/CISD/cisd.irp.f
rename to plugins/CISD/cisd.irp.f
diff --git a/src/CISD/cisd_lapack.irp.f b/plugins/CISD/cisd_lapack.irp.f
similarity index 100%
rename from src/CISD/cisd_lapack.irp.f
rename to plugins/CISD/cisd_lapack.irp.f
diff --git a/src/CISD/tree_dependency.png b/plugins/CISD/tree_dependency.png
similarity index 100%
rename from src/CISD/tree_dependency.png
rename to plugins/CISD/tree_dependency.png
diff --git a/src/CISD_SC2_selected/.gitignore b/plugins/CISD_SC2_selected/.gitignore
similarity index 100%
rename from src/CISD_SC2_selected/.gitignore
rename to plugins/CISD_SC2_selected/.gitignore
diff --git a/src/CISD_SC2_selected/EZFIO.cfg b/plugins/CISD_SC2_selected/EZFIO.cfg
similarity index 100%
rename from src/CISD_SC2_selected/EZFIO.cfg
rename to plugins/CISD_SC2_selected/EZFIO.cfg
diff --git a/src/CISD_SC2_selected/H_apply.irp.f b/plugins/CISD_SC2_selected/H_apply.irp.f
similarity index 100%
rename from src/CISD_SC2_selected/H_apply.irp.f
rename to plugins/CISD_SC2_selected/H_apply.irp.f
diff --git a/src/CISD_SC2_selected/NEEDED_CHILDREN_MODULES b/plugins/CISD_SC2_selected/NEEDED_CHILDREN_MODULES
similarity index 100%
rename from src/CISD_SC2_selected/NEEDED_CHILDREN_MODULES
rename to plugins/CISD_SC2_selected/NEEDED_CHILDREN_MODULES
diff --git a/src/CISD_SC2_selected/README.rst b/plugins/CISD_SC2_selected/README.rst
similarity index 100%
rename from src/CISD_SC2_selected/README.rst
rename to plugins/CISD_SC2_selected/README.rst
diff --git a/src/CISD_SC2_selected/cisd_sc2_selection.irp.f b/plugins/CISD_SC2_selected/cisd_sc2_selection.irp.f
similarity index 100%
rename from src/CISD_SC2_selected/cisd_sc2_selection.irp.f
rename to plugins/CISD_SC2_selected/cisd_sc2_selection.irp.f
diff --git a/src/CISD_SC2_selected/tree_dependency.png b/plugins/CISD_SC2_selected/tree_dependency.png
similarity index 100%
rename from src/CISD_SC2_selected/tree_dependency.png
rename to plugins/CISD_SC2_selected/tree_dependency.png
diff --git a/src/CISD_selected/.gitignore b/plugins/CISD_selected/.gitignore
similarity index 100%
rename from src/CISD_selected/.gitignore
rename to plugins/CISD_selected/.gitignore
diff --git a/src/CISD_selected/H_apply.irp.f b/plugins/CISD_selected/H_apply.irp.f
similarity index 100%
rename from src/CISD_selected/H_apply.irp.f
rename to plugins/CISD_selected/H_apply.irp.f
diff --git a/src/CISD_selected/NEEDED_CHILDREN_MODULES b/plugins/CISD_selected/NEEDED_CHILDREN_MODULES
similarity index 100%
rename from src/CISD_selected/NEEDED_CHILDREN_MODULES
rename to plugins/CISD_selected/NEEDED_CHILDREN_MODULES
diff --git a/src/CISD_selected/README.rst b/plugins/CISD_selected/README.rst
similarity index 100%
rename from src/CISD_selected/README.rst
rename to plugins/CISD_selected/README.rst
diff --git a/src/CISD_selected/cisd_selection.irp.f b/plugins/CISD_selected/cisd_selection.irp.f
similarity index 100%
rename from src/CISD_selected/cisd_selection.irp.f
rename to plugins/CISD_selected/cisd_selection.irp.f
diff --git a/src/CISD_selected/tree_dependency.png b/plugins/CISD_selected/tree_dependency.png
similarity index 100%
rename from src/CISD_selected/tree_dependency.png
rename to plugins/CISD_selected/tree_dependency.png
diff --git a/src/DDCI_selected/.gitignore b/plugins/DDCI_selected/.gitignore
similarity index 100%
rename from src/DDCI_selected/.gitignore
rename to plugins/DDCI_selected/.gitignore
diff --git a/src/DDCI_selected/EZFIO.cfg b/plugins/DDCI_selected/EZFIO.cfg
similarity index 100%
rename from src/DDCI_selected/EZFIO.cfg
rename to plugins/DDCI_selected/EZFIO.cfg
diff --git a/src/DDCI_selected/H_apply.irp.f b/plugins/DDCI_selected/H_apply.irp.f
similarity index 100%
rename from src/DDCI_selected/H_apply.irp.f
rename to plugins/DDCI_selected/H_apply.irp.f
diff --git a/src/DDCI_selected/NEEDED_CHILDREN_MODULES b/plugins/DDCI_selected/NEEDED_CHILDREN_MODULES
similarity index 100%
rename from src/DDCI_selected/NEEDED_CHILDREN_MODULES
rename to plugins/DDCI_selected/NEEDED_CHILDREN_MODULES
diff --git a/src/DDCI_selected/README.rst b/plugins/DDCI_selected/README.rst
similarity index 100%
rename from src/DDCI_selected/README.rst
rename to plugins/DDCI_selected/README.rst
diff --git a/src/DDCI_selected/ddci.irp.f b/plugins/DDCI_selected/ddci.irp.f
similarity index 100%
rename from src/DDCI_selected/ddci.irp.f
rename to plugins/DDCI_selected/ddci.irp.f
diff --git a/src/DDCI_selected/tree_dependency.png b/plugins/DDCI_selected/tree_dependency.png
similarity index 100%
rename from src/DDCI_selected/tree_dependency.png
rename to plugins/DDCI_selected/tree_dependency.png
diff --git a/src/DensityFit/.gitignore b/plugins/DensityFit/.gitignore
similarity index 100%
rename from src/DensityFit/.gitignore
rename to plugins/DensityFit/.gitignore
diff --git a/src/DensityFit/NEEDED_CHILDREN_MODULES b/plugins/DensityFit/NEEDED_CHILDREN_MODULES
similarity index 100%
rename from src/DensityFit/NEEDED_CHILDREN_MODULES
rename to plugins/DensityFit/NEEDED_CHILDREN_MODULES
diff --git a/src/DensityFit/README.rst b/plugins/DensityFit/README.rst
similarity index 100%
rename from src/DensityFit/README.rst
rename to plugins/DensityFit/README.rst
diff --git a/src/DensityFit/aux_basis.ezfio_config b/plugins/DensityFit/aux_basis.ezfio_config
similarity index 100%
rename from src/DensityFit/aux_basis.ezfio_config
rename to plugins/DensityFit/aux_basis.ezfio_config
diff --git a/src/DensityFit/aux_basis.irp.f b/plugins/DensityFit/aux_basis.irp.f
similarity index 100%
rename from src/DensityFit/aux_basis.irp.f
rename to plugins/DensityFit/aux_basis.irp.f
diff --git a/src/DensityFit/overlap.irp.f b/plugins/DensityFit/overlap.irp.f
similarity index 100%
rename from src/DensityFit/overlap.irp.f
rename to plugins/DensityFit/overlap.irp.f
diff --git a/src/DensityFit/tree_dependency.png b/plugins/DensityFit/tree_dependency.png
similarity index 100%
rename from src/DensityFit/tree_dependency.png
rename to plugins/DensityFit/tree_dependency.png
diff --git a/src/DensityMatrix/.gitignore b/plugins/DensityMatrix/.gitignore
similarity index 100%
rename from src/DensityMatrix/.gitignore
rename to plugins/DensityMatrix/.gitignore
diff --git a/src/DensityMatrix/README.rst b/plugins/DensityMatrix/README.rst
similarity index 100%
rename from src/DensityMatrix/README.rst
rename to plugins/DensityMatrix/README.rst
diff --git a/src/DensityMatrix/density_matrix.irp.f b/plugins/DensityMatrix/density_matrix.irp.f
similarity index 100%
rename from src/DensityMatrix/density_matrix.irp.f
rename to plugins/DensityMatrix/density_matrix.irp.f
diff --git a/src/DensityMatrix/det_num.irp.f b/plugins/DensityMatrix/det_num.irp.f
similarity index 100%
rename from src/DensityMatrix/det_num.irp.f
rename to plugins/DensityMatrix/det_num.irp.f
diff --git a/src/FCIdump/.gitignore b/plugins/FCIdump/.gitignore
similarity index 100%
rename from src/FCIdump/.gitignore
rename to plugins/FCIdump/.gitignore
diff --git a/src/FCIdump/NEEDED_CHILDREN_MODULES b/plugins/FCIdump/NEEDED_CHILDREN_MODULES
similarity index 100%
rename from src/FCIdump/NEEDED_CHILDREN_MODULES
rename to plugins/FCIdump/NEEDED_CHILDREN_MODULES
diff --git a/src/FCIdump/README.rst b/plugins/FCIdump/README.rst
similarity index 100%
rename from src/FCIdump/README.rst
rename to plugins/FCIdump/README.rst
diff --git a/src/FCIdump/fcidump.irp.f b/plugins/FCIdump/fcidump.irp.f
similarity index 100%
rename from src/FCIdump/fcidump.irp.f
rename to plugins/FCIdump/fcidump.irp.f
diff --git a/src/FCIdump/tree_dependency.png b/plugins/FCIdump/tree_dependency.png
similarity index 100%
rename from src/FCIdump/tree_dependency.png
rename to plugins/FCIdump/tree_dependency.png
diff --git a/plugins/Full_CI/.gitignore b/plugins/Full_CI/.gitignore
new file mode 100644
index 00000000..df7eac39
--- /dev/null
+++ b/plugins/Full_CI/.gitignore
@@ -0,0 +1,34 @@
+#
+# Do not modify this file. Add your ignored files to the gitignore
+# (without the dot at the beginning) file.
+#
+IRPF90_temp
+IRPF90_man
+irpf90.make
+tags
+Makefile.depend
+irpf90_entities
+build.ninja
+.ninja_log
+.ninja_deps
+Generators_full
+Pseudo
+Integrals_Monoelec
+Bitmask
+Integrals_Bielec
+AOs
+Selectors_full
+MOs
+Hartree_Fock
+Perturbation
+Determinants
+Electrons
+Utils
+Properties
+Nuclei
+MOGuess
+Ezfio_files
+target_pt2
+full_ci
+var_pt2_ratio
+full_ci_no_skip
diff --git a/plugins/Full_CI/EZFIO.cfg b/plugins/Full_CI/EZFIO.cfg
new file mode 100644
index 00000000..37f25eda
--- /dev/null
+++ b/plugins/Full_CI/EZFIO.cfg
@@ -0,0 +1,10 @@
+[energy]
+type: double precision
+doc: Calculated Selected FCI energy
+interface: output
+
+[energy_pt2]
+type: double precision
+doc: Calculated FCI energy + PT2
+interface: output
+
diff --git a/plugins/Full_CI/H_apply.irp.f b/plugins/Full_CI/H_apply.irp.f
new file mode 100644
index 00000000..a755ad4a
--- /dev/null
+++ b/plugins/Full_CI/H_apply.irp.f
@@ -0,0 +1,44 @@
+use bitmasks
+BEGIN_SHELL [ /usr/bin/env python ]
+from generate_h_apply import *
+
+s = H_apply("FCI")
+s.set_selection_pt2("epstein_nesbet_2x2")
+print s
+
+s = H_apply("FCI_PT2")
+s.set_perturbation("epstein_nesbet_2x2")
+print s
+
+s = H_apply("FCI_no_skip")
+s.set_selection_pt2("epstein_nesbet_2x2")
+s.unset_skip()
+print s
+
+s = H_apply("FCI_mono")
+s.set_selection_pt2("epstein_nesbet_2x2")
+s.unset_double_excitations()
+print s
+
+
+s = H_apply("select_mono_delta_rho")
+s.unset_double_excitations()
+s.set_selection_pt2("delta_rho_one_point")
+print s
+
+s = H_apply("pt2_mono_delta_rho")
+s.unset_double_excitations()
+s.set_perturbation("delta_rho_one_point")
+print s
+
+s = H_apply("select_mono_di_delta_rho")
+s.set_selection_pt2("delta_rho_one_point")
+print s
+
+s = H_apply("pt2_mono_di_delta_rho")
+s.set_perturbation("delta_rho_one_point")
+print s
+
+
+END_SHELL
+
diff --git a/src/MRCC/NEEDED_CHILDREN_MODULES b/plugins/Full_CI/NEEDED_CHILDREN_MODULES
similarity index 100%
rename from src/MRCC/NEEDED_CHILDREN_MODULES
rename to plugins/Full_CI/NEEDED_CHILDREN_MODULES
diff --git a/plugins/Full_CI/README.rst b/plugins/Full_CI/README.rst
new file mode 100644
index 00000000..396fbcd6
--- /dev/null
+++ b/plugins/Full_CI/README.rst
@@ -0,0 +1,167 @@
+==============
+Full_CI Module
+==============
+
+Performs a perturbatively selected Full-CI.
+
+Documentation
+=============
+
+.. Do not edit this section. It was auto-generated from the
+.. by the `update_README.py` script.
+
+`full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/full_ci_no_skip.irp.f#L1>`_
+  Undocumented
+
+
+`h_apply_fci <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L519>`_
+  Calls H_apply on the HF determinant and selects all connected single and double
+  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
+
+
+`h_apply_fci_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1>`_
+  Generate all double excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+`h_apply_fci_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2712>`_
+  Calls H_apply on the HF determinant and selects all connected single and double
+  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
+
+
+`h_apply_fci_mono_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2192>`_
+  Generate all double excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+`h_apply_fci_mono_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2515>`_
+  Generate all single excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+`h_apply_fci_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L324>`_
+  Generate all single excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+`h_apply_fci_no_skip <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1974>`_
+  Calls H_apply on the HF determinant and selects all connected single and double
+  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
+
+
+`h_apply_fci_no_skip_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1456>`_
+  Generate all double excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+`h_apply_fci_no_skip_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1779>`_
+  Generate all single excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+`h_apply_fci_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1249>`_
+  Calls H_apply on the HF determinant and selects all connected single and double
+  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
+
+
+`h_apply_fci_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L765>`_
+  Generate all double excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+`h_apply_fci_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1068>`_
+  Generate all single excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+`h_apply_pt2_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4210>`_
+  Calls H_apply on the HF determinant and selects all connected single and double
+  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
+
+
+`h_apply_pt2_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3724>`_
+  Generate all double excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+`h_apply_pt2_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4027>`_
+  Generate all single excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+`h_apply_pt2_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5665>`_
+  Calls H_apply on the HF determinant and selects all connected single and double
+  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
+
+
+`h_apply_pt2_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5181>`_
+  Generate all double excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+`h_apply_pt2_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5484>`_
+  Generate all single excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+`h_apply_select_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3478>`_
+  Calls H_apply on the HF determinant and selects all connected single and double
+  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
+
+
+`h_apply_select_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2958>`_
+  Generate all double excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+`h_apply_select_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3281>`_
+  Generate all single excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+`h_apply_select_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4935>`_
+  Calls H_apply on the HF determinant and selects all connected single and double
+  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
+
+
+`h_apply_select_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4417>`_
+  Generate all double excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+`h_apply_select_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4740>`_
+  Generate all single excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+`var_pt2_ratio_run <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/var_pt2_ratio.irp.f#L1>`_
+  Undocumented
+
+Needed Modules
+==============
+
+.. Do not edit this section. It was auto-generated from the
+.. by the `update_README.py` script.
+
+.. image:: tree_dependency.png
+
+* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
+* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
+* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full>`_
+
diff --git a/plugins/Full_CI/full_ci.irp.f b/plugins/Full_CI/full_ci.irp.f
new file mode 100644
index 00000000..e2a9700e
--- /dev/null
+++ b/plugins/Full_CI/full_ci.irp.f
@@ -0,0 +1,91 @@
+program full_ci
+  implicit none
+  integer                        :: i,k
+
+  
+  double precision, allocatable  :: pt2(:), norm_pert(:), H_pert_diag(:)
+  integer                        :: N_st, degree
+  N_st = N_states
+  allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
+  character*(64)                 :: perturbation
+  
+  pt2 = 1.d0
+  diag_algorithm = "Lapack"
+  if (N_det > N_det_max) then
+    call diagonalize_CI
+    call save_wavefunction
+    psi_det = psi_det_sorted
+    psi_coef = psi_coef_sorted
+    N_det = N_det_max
+    soft_touch N_det psi_det psi_coef
+    call diagonalize_CI
+    call save_wavefunction
+    print *,  'N_det    = ', N_det
+    print *,  'N_states = ', N_states
+    print *,  'PT2      = ', pt2
+    print *,  'E        = ', CI_energy
+    print *,  'E+PT2    = ', CI_energy+pt2
+    print *,  '-----'
+  endif
+  double precision :: i_H_psi_array(N_states),diag_H_mat_elem,h,i_O1_psi_array(N_states)
+  if(read_wf)then
+   call i_H_psi(psi_det(1,1,N_det),psi_det,psi_coef,N_int,N_det,psi_det_size,N_states,i_H_psi_array)
+   h = diag_H_mat_elem(psi_det(1,1,N_det),N_int)
+   selection_criterion = dabs(psi_coef(N_det,1) *  (i_H_psi_array(1) - h * psi_coef(N_det,1))) * 0.1d0
+   soft_touch selection_criterion
+  endif
+
+
+  integer :: n_det_before
+  print*,'Beginning the selection ...'
+  do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max)
+    n_det_before = N_det
+    call H_apply_FCI(pt2, norm_pert, H_pert_diag,  N_st)
+
+    PROVIDE  psi_coef
+    PROVIDE  psi_det
+    PROVIDE  psi_det_sorted
+
+    if (N_det > N_det_max) then
+       psi_det = psi_det_sorted
+       psi_coef = psi_coef_sorted
+       N_det = N_det_max
+       soft_touch N_det psi_det psi_coef
+    endif
+    call diagonalize_CI
+    call save_wavefunction
+    if(n_det_before == N_det)then
+     selection_criterion = selection_criterion * 0.5d0
+    endif
+    print *,  'N_det    = ', N_det
+    print *,  'N_states = ', N_states
+    print *,  'PT2      = ', pt2
+    print *,  'E        = ', CI_energy
+    print *,  'E+PT2    = ', CI_energy+pt2
+    print *,  '-----'
+    call ezfio_set_full_ci_energy(CI_energy)
+    if (abort_all) then
+      exit
+    endif
+  enddo
+   N_det = min(N_det_max,N_det)
+   touch N_det psi_det psi_coef
+   call diagonalize_CI
+   if(do_pt2_end)then
+    print*,'Last iteration only to compute the PT2'
+    threshold_selectors = 1.d0
+    threshold_generators = 0.999d0
+    call H_apply_FCI_PT2(pt2, norm_pert, H_pert_diag,  N_st)
+ 
+    print *,  'Final step'
+    print *,  'N_det    = ', N_det
+    print *,  'N_states = ', N_states
+    print *,  'PT2      = ', pt2
+    print *,  'E        = ', CI_energy
+    print *,  'E+PT2    = ', CI_energy+pt2
+    print *,  '-----'
+    call ezfio_set_full_ci_energy_pt2(CI_energy+pt2)
+   endif
+   call save_wavefunction
+  deallocate(pt2,norm_pert)
+end
diff --git a/plugins/Full_CI/full_ci_no_skip.irp.f b/plugins/Full_CI/full_ci_no_skip.irp.f
new file mode 100644
index 00000000..73958bf9
--- /dev/null
+++ b/plugins/Full_CI/full_ci_no_skip.irp.f
@@ -0,0 +1,91 @@
+program full_ci
+  implicit none
+  integer                        :: i,k
+
+  
+  double precision, allocatable  :: pt2(:), norm_pert(:), H_pert_diag(:)
+  integer                        :: N_st, degree
+  N_st = N_states
+  allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
+  character*(64)                 :: perturbation
+  
+  pt2 = 1.d0
+  diag_algorithm = "Lapack"
+  if (N_det > N_det_max) then
+    call diagonalize_CI
+    call save_wavefunction
+    psi_det = psi_det_sorted
+    psi_coef = psi_coef_sorted
+    N_det = N_det_max
+    soft_touch N_det psi_det psi_coef
+    call diagonalize_CI
+    call save_wavefunction
+    print *,  'N_det    = ', N_det
+    print *,  'N_states = ', N_states
+    print *,  'PT2      = ', pt2
+    print *,  'E        = ', CI_energy
+    print *,  'E+PT2    = ', CI_energy+pt2
+    print *,  '-----'
+  endif
+  double precision :: i_H_psi_array(N_states),diag_H_mat_elem,h,i_O1_psi_array(N_states)
+  if(read_wf)then
+   call i_H_psi(psi_det(1,1,N_det),psi_det,psi_coef,N_int,N_det,psi_det_size,N_states,i_H_psi_array)
+   h = diag_H_mat_elem(psi_det(1,1,N_det),N_int)
+   selection_criterion = dabs(psi_coef(N_det,1) *  (i_H_psi_array(1) - h * psi_coef(N_det,1))) * 0.1d0
+   soft_touch selection_criterion
+  endif
+
+
+  integer :: n_det_before
+  print*,'Beginning the selection ...'
+  do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max)
+    n_det_before = N_det
+    call H_apply_FCI_no_skip(pt2, norm_pert, H_pert_diag,  N_st)
+
+    PROVIDE  psi_coef
+    PROVIDE  psi_det
+    PROVIDE  psi_det_sorted
+
+    if (N_det > N_det_max) then
+       psi_det = psi_det_sorted
+       psi_coef = psi_coef_sorted
+       N_det = N_det_max
+       soft_touch N_det psi_det psi_coef
+    endif
+    call diagonalize_CI
+    call save_wavefunction
+    if(n_det_before == N_det)then
+     selection_criterion = selection_criterion * 0.5d0
+    endif
+    print *,  'N_det    = ', N_det
+    print *,  'N_states = ', N_states
+    print *,  'PT2      = ', pt2
+    print *,  'E        = ', CI_energy
+    print *,  'E+PT2    = ', CI_energy+pt2
+    print *,  '-----'
+    call ezfio_set_full_ci_energy(CI_energy)
+    if (abort_all) then
+      exit
+    endif
+  enddo
+   N_det = min(N_det_max,N_det)
+   touch N_det psi_det psi_coef
+   call diagonalize_CI
+   if(do_pt2_end)then
+    print*,'Last iteration only to compute the PT2'
+    threshold_selectors = 1.d0
+    threshold_generators = 0.999d0
+    call H_apply_FCI_PT2(pt2, norm_pert, H_pert_diag,  N_st)
+ 
+    print *,  'Final step'
+    print *,  'N_det    = ', N_det
+    print *,  'N_states = ', N_states
+    print *,  'PT2      = ', pt2
+    print *,  'E        = ', CI_energy
+    print *,  'E+PT2    = ', CI_energy+pt2
+    print *,  '-----'
+    call ezfio_set_full_ci_energy_pt2(CI_energy+pt2)
+   endif
+   call save_wavefunction
+  deallocate(pt2,norm_pert)
+end
diff --git a/plugins/Full_CI/target_pt2.irp.f b/plugins/Full_CI/target_pt2.irp.f
new file mode 100644
index 00000000..c0420e20
--- /dev/null
+++ b/plugins/Full_CI/target_pt2.irp.f
@@ -0,0 +1,76 @@
+program var_pt2_ratio_run
+  implicit none
+  integer                        :: i,k
+
+  
+  double precision, allocatable  :: pt2(:), norm_pert(:), H_pert_diag(:)
+  integer                        :: N_st, degree
+  N_st = N_states
+  allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
+  character*(64)                 :: perturbation
+  
+  double precision, allocatable  :: psi_det_save(:,:,:), psi_coef_save(:,:)
+
+  double precision :: E_fci, E_var, ratio, E_ref
+  integer :: Nmin, Nmax
+
+  pt2 = -(pt2_max+1.d0)
+  diag_algorithm = "Lapack"
+
+  ratio = 0.d0
+  Nmin=1
+  do while (dabs(pt2(1)) > pt2_max)
+    call H_apply_FCI(pt2, norm_pert, H_pert_diag,  N_st)
+    psi_det = psi_det_sorted
+    psi_coef = psi_coef_sorted
+    soft_touch N_det psi_det psi_coef
+    call diagonalize_CI
+    ratio = (CI_energy(1) - HF_energy) / (CI_energy(1)+pt2(1) - HF_energy)
+  enddo
+
+  threshold_selectors = 1.d0
+  threshold_generators = 0.999d0
+  call diagonalize_CI
+  call H_apply_FCI_PT2(pt2, norm_pert, H_pert_diag,  N_st)
+  E_ref = CI_energy(1) + pt2(1)
+  threshold_selectors = 0.99d0
+  threshold_generators = 0.98d0
+   
+  var_pt2_ratio = (E_ref + pt2_max - HF_energy) / (E_ref - HF_energy)
+  TOUCH var_pt2_ratio
+
+  Nmax=max(10000,3*N_det)
+  Nmin=1
+  do while (Nmax-Nmin > 1)
+    ratio = (CI_energy(1) - HF_energy) / (E_ref - HF_energy)
+
+    if (ratio < var_pt2_ratio) then
+      Nmin = N_det
+!      Nmax = max(Nmax,Nmin+10)
+      ! Select new determinants
+      call H_apply_FCI(pt2, norm_pert, H_pert_diag,  N_st)
+      N_det = min(N_det,Nmax)
+    else
+      Nmax = N_det
+      N_det = Nmin + (Nmax-Nmin)/2
+    endif
+
+    psi_det = psi_det_sorted
+    psi_coef = psi_coef_sorted
+    soft_touch N_det psi_det psi_coef
+    call diagonalize_CI
+    call save_wavefunction
+    print *,  'Det min, Det max: ', Nmin, Nmax
+    print *,  'Ratio           : ', ratio, '  ~  ', var_pt2_ratio
+    print *,  'HF_energy = ', HF_energy
+    print *,  'Est FCI   = ', E_ref
+    print *,  'PT2       = ', pt2(1)
+    print *,  'N_det     = ', N_det
+    print *,  'E         = ', CI_energy(1)
+    call ezfio_set_full_ci_energy(CI_energy)
+    if (abort_all) then
+      exit
+    endif
+  enddo
+  deallocate(pt2,norm_pert)
+end
diff --git a/plugins/Full_CI/tree_dependency.png b/plugins/Full_CI/tree_dependency.png
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diff --git a/plugins/Full_CI/var_pt2_ratio.irp.f b/plugins/Full_CI/var_pt2_ratio.irp.f
new file mode 100644
index 00000000..20395fa9
--- /dev/null
+++ b/plugins/Full_CI/var_pt2_ratio.irp.f
@@ -0,0 +1,71 @@
+program var_pt2_ratio_run
+  implicit none
+  integer                        :: i,k
+
+  
+  double precision, allocatable  :: pt2(:), norm_pert(:), H_pert_diag(:)
+  integer                        :: N_st, degree
+  N_st = N_states
+  allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
+  character*(64)                 :: perturbation
+  
+  double precision, allocatable  :: psi_det_save(:,:,:), psi_coef_save(:,:)
+
+  double precision :: E_fci, E_var, ratio, E_ref
+  integer :: Nmin, Nmax
+
+  pt2 = 1.d0
+  diag_algorithm = "Lapack"
+
+  ratio = 0.d0
+  Nmin=1
+  do while (ratio < var_pt2_ratio)
+    call H_apply_FCI(pt2, norm_pert, H_pert_diag,  N_st)
+    psi_det = psi_det_sorted
+    psi_coef = psi_coef_sorted
+    soft_touch N_det psi_det psi_coef
+    call diagonalize_CI
+    ratio = (CI_energy(1) - HF_energy) / (CI_energy(1)+pt2(1) - HF_energy)
+  enddo
+
+  threshold_selectors = 1.d0
+  threshold_generators = 0.999d0
+  call diagonalize_CI
+  call H_apply_FCI_PT2(pt2, norm_pert, H_pert_diag,  N_st)
+  E_ref = CI_energy(1) + pt2(1)
+  threshold_selectors = 0.999d0
+  threshold_generators = 0.99d0
+
+  Nmax=N_det
+  Nmin=1
+  do while (Nmax-Nmin > 1)
+    ratio = (CI_energy(1) - HF_energy) / (E_ref - HF_energy)
+
+    if (ratio < var_pt2_ratio) then
+      Nmin = N_det
+      Nmax = max(Nmax,Nmin+10)
+      ! Select new determinants
+      call H_apply_FCI(pt2, norm_pert, H_pert_diag,  N_st)
+    else
+      Nmax = N_det
+      N_det = Nmin + (Nmax-Nmin)/2
+    endif
+
+    psi_det = psi_det_sorted
+    psi_coef = psi_coef_sorted
+    soft_touch N_det psi_det psi_coef
+    call diagonalize_CI
+    call save_wavefunction
+    print *,  'Det min, Det max: ', Nmin, Nmax
+    print *,  'Ratio           : ', ratio, '  ~  ', var_pt2_ratio
+    print *,  'HF_energy = ', HF_energy
+    print *,  'Est FCI   = ', E_ref
+    print *,  'N_det     = ', N_det
+    print *,  'E         = ', CI_energy(1)
+    call ezfio_set_full_ci_energy(CI_energy)
+    if (abort_all) then
+      exit
+    endif
+  enddo
+  deallocate(pt2,norm_pert)
+end
diff --git a/src/Generators_CAS/.gitignore b/plugins/Generators_CAS/.gitignore
similarity index 100%
rename from src/Generators_CAS/.gitignore
rename to plugins/Generators_CAS/.gitignore
diff --git a/src/Generators_CAS/NEEDED_CHILDREN_MODULES b/plugins/Generators_CAS/NEEDED_CHILDREN_MODULES
similarity index 100%
rename from src/Generators_CAS/NEEDED_CHILDREN_MODULES
rename to plugins/Generators_CAS/NEEDED_CHILDREN_MODULES
diff --git a/src/Generators_CAS/README.rst b/plugins/Generators_CAS/README.rst
similarity index 100%
rename from src/Generators_CAS/README.rst
rename to plugins/Generators_CAS/README.rst
diff --git a/src/Generators_CAS/generators.irp.f b/plugins/Generators_CAS/generators.irp.f
similarity index 100%
rename from src/Generators_CAS/generators.irp.f
rename to plugins/Generators_CAS/generators.irp.f
diff --git a/src/Generators_CAS/tree_dependency.png b/plugins/Generators_CAS/tree_dependency.png
similarity index 100%
rename from src/Generators_CAS/tree_dependency.png
rename to plugins/Generators_CAS/tree_dependency.png
diff --git a/src/Generators_full/.gitignore b/plugins/Generators_full/.gitignore
similarity index 100%
rename from src/Generators_full/.gitignore
rename to plugins/Generators_full/.gitignore
diff --git a/src/Generators_full/NEEDED_CHILDREN_MODULES b/plugins/Generators_full/NEEDED_CHILDREN_MODULES
similarity index 100%
rename from src/Generators_full/NEEDED_CHILDREN_MODULES
rename to plugins/Generators_full/NEEDED_CHILDREN_MODULES
diff --git a/src/Generators_full/README.rst b/plugins/Generators_full/README.rst
similarity index 100%
rename from src/Generators_full/README.rst
rename to plugins/Generators_full/README.rst
diff --git a/src/Generators_full/generators.irp.f b/plugins/Generators_full/generators.irp.f
similarity index 100%
rename from src/Generators_full/generators.irp.f
rename to plugins/Generators_full/generators.irp.f
diff --git a/src/Generators_full/tree_dependency.png b/plugins/Generators_full/tree_dependency.png
similarity index 100%
rename from src/Generators_full/tree_dependency.png
rename to plugins/Generators_full/tree_dependency.png
diff --git a/src/Generators_restart/.gitignore b/plugins/Generators_restart/.gitignore
similarity index 100%
rename from src/Generators_restart/.gitignore
rename to plugins/Generators_restart/.gitignore
diff --git a/src/Generators_restart/NEEDED_CHILDREN_MODULES b/plugins/Generators_restart/NEEDED_CHILDREN_MODULES
similarity index 100%
rename from src/Generators_restart/NEEDED_CHILDREN_MODULES
rename to plugins/Generators_restart/NEEDED_CHILDREN_MODULES
diff --git a/src/Generators_restart/README.rst b/plugins/Generators_restart/README.rst
similarity index 100%
rename from src/Generators_restart/README.rst
rename to plugins/Generators_restart/README.rst
diff --git a/src/Generators_restart/generators.irp.f b/plugins/Generators_restart/generators.irp.f
similarity index 100%
rename from src/Generators_restart/generators.irp.f
rename to plugins/Generators_restart/generators.irp.f
diff --git a/src/Generators_restart/tree_dependency.png b/plugins/Generators_restart/tree_dependency.png
similarity index 100%
rename from src/Generators_restart/tree_dependency.png
rename to plugins/Generators_restart/tree_dependency.png
diff --git a/plugins/Hartree_Fock/.gitignore b/plugins/Hartree_Fock/.gitignore
new file mode 100644
index 00000000..0197ab71
--- /dev/null
+++ b/plugins/Hartree_Fock/.gitignore
@@ -0,0 +1,26 @@
+#
+# Do not modify this file. Add your ignored files to the gitignore
+# (without the dot at the beginning) file.
+#
+IRPF90_temp
+IRPF90_man
+irpf90.make
+tags
+Makefile.depend
+irpf90_entities
+build.ninja
+.ninja_log
+.ninja_deps
+Pseudo
+Integrals_Monoelec
+Bitmask
+Integrals_Bielec
+AOs
+MOs
+Electrons
+Utils
+Nuclei
+MOGuess
+Ezfio_files
+Huckel_guess
+SCF
diff --git a/plugins/Hartree_Fock/EZFIO.cfg b/plugins/Hartree_Fock/EZFIO.cfg
new file mode 100644
index 00000000..e2b0ea5a
--- /dev/null
+++ b/plugins/Hartree_Fock/EZFIO.cfg
@@ -0,0 +1,22 @@
+[thresh_scf]
+type: Threshold
+doc: Threshold on the convergence of the Hartree Fock energy
+interface: input
+default: 1.e-10
+
+[n_it_scf_max]
+type: Strictly_positive_int
+doc: Maximum number of SCF iterations
+interface: input
+default: 200
+
+[mo_guess_type]
+type: MO_guess
+doc: Initial MO guess. Can be [ Huckel | HCore ]
+interface: input
+default: Huckel
+
+[energy]
+type: double precision
+doc: Calculated HF energy
+interface: output
diff --git a/plugins/Hartree_Fock/Fock_matrix.irp.f b/plugins/Hartree_Fock/Fock_matrix.irp.f
new file mode 100644
index 00000000..7dd349b1
--- /dev/null
+++ b/plugins/Hartree_Fock/Fock_matrix.irp.f
@@ -0,0 +1,364 @@
+ BEGIN_PROVIDER [ double precision, Fock_matrix_mo, (mo_tot_num_align,mo_tot_num) ]
+&BEGIN_PROVIDER [ double precision, Fock_matrix_diag_mo, (mo_tot_num)]
+   implicit none
+   BEGIN_DOC
+   ! Fock matrix on the MO basis.
+   ! For open shells, the ROHF Fock Matrix is
+   !
+   !  |   F-K    |  F + K/2  |    F     |
+   !  |---------------------------------|
+   !  | F + K/2  |     F     |  F - K/2 |
+   !  |---------------------------------|
+   !  |    F     |  F - K/2  |  F + K   |
+   !
+   ! F = 1/2 (Fa + Fb)
+   !
+   ! K = Fb - Fa
+   !
+   END_DOC
+   integer                        :: i,j,n
+   if (elec_alpha_num == elec_beta_num) then
+     Fock_matrix_mo = Fock_matrix_alpha_mo
+   else
+     
+     do j=1,elec_beta_num
+       ! F-K
+       do i=1,elec_beta_num
+         Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))&
+             - (Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j))
+       enddo
+       ! F+K/2
+       do i=elec_beta_num+1,elec_alpha_num
+         Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))&
+             + 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j))
+       enddo
+       ! F
+       do i=elec_alpha_num+1, mo_tot_num
+         Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))
+       enddo
+     enddo
+
+     do j=elec_beta_num+1,elec_alpha_num
+       ! F+K/2
+       do i=1,elec_beta_num
+         Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))&
+             + 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j))
+       enddo
+       ! F
+       do i=elec_beta_num+1,elec_alpha_num
+         Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))
+       enddo
+       ! F-K/2
+       do i=elec_alpha_num+1, mo_tot_num
+         Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))&
+             - 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j))
+       enddo
+     enddo
+
+     do j=elec_alpha_num+1, mo_tot_num
+       ! F
+       do i=1,elec_beta_num
+         Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))
+       enddo
+       ! F-K/2
+       do i=elec_beta_num+1,elec_alpha_num
+         Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))&
+             - 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j))
+       enddo
+       ! F+K
+       do i=elec_alpha_num+1,mo_tot_num
+         Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j)) &
+             + (Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j))
+       enddo
+     enddo
+     
+   endif
+   do i = 1, mo_tot_num
+     Fock_matrix_diag_mo(i) = Fock_matrix_mo(i,i)
+   enddo
+END_PROVIDER
+ 
+ 
+ 
+ BEGIN_PROVIDER [ double precision, Fock_matrix_alpha_ao, (ao_num_align, ao_num) ]
+&BEGIN_PROVIDER [ double precision, Fock_matrix_beta_ao,  (ao_num_align, ao_num) ]
+ implicit none
+ BEGIN_DOC
+ ! Alpha Fock matrix in AO basis set
+ END_DOC
+ 
+ integer                        :: i,j
+ do j=1,ao_num
+   !DIR$ VECTOR ALIGNED
+   do i=1,ao_num
+     Fock_matrix_alpha_ao(i,j) = ao_mono_elec_integral(i,j) + ao_bi_elec_integral_alpha(i,j)
+     Fock_matrix_beta_ao (i,j) = ao_mono_elec_integral(i,j) + ao_bi_elec_integral_beta (i,j)
+   enddo
+ enddo
+
+END_PROVIDER
+
+
+ BEGIN_PROVIDER [ double precision, ao_bi_elec_integral_alpha, (ao_num_align, ao_num) ]
+&BEGIN_PROVIDER [ double precision, ao_bi_elec_integral_beta ,  (ao_num_align, ao_num) ]
+ use map_module
+ implicit none
+ BEGIN_DOC
+ ! Alpha Fock matrix in AO basis set
+ END_DOC
+ 
+ integer                        :: i,j,k,l,k1,r,s
+ integer*8                      :: p,q
+ double precision               :: integral
+ double precision               :: ao_bielec_integral
+ if (do_direct_integrals) then
+
+   ao_bi_elec_integral_alpha = 0.d0
+   ao_bi_elec_integral_beta  = 0.d0
+   !$OMP PARALLEL DEFAULT(NONE)                                      &
+       !$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,p,q,r,s)&
+       !$OMP SHARED(ao_num,HF_density_matrix_ao_alpha,HF_density_matrix_ao_beta,&
+       !$OMP ao_integrals_map,ao_integrals_threshold, ao_bielec_integral_schwartz, &
+       !$OMP ao_overlap_abs) &
+       !$OMP REDUCTION(+:ao_bi_elec_integral_alpha,ao_bi_elec_integral_beta)
+
+   allocate(keys(1), values(1))
+
+   q = ao_num*ao_num*ao_num*ao_num
+   !$OMP DO SCHEDULE(dynamic)
+   do p=1_8,q
+           call bielec_integrals_index_reverse(kk,ii,ll,jj,p)
+           if ( (kk(1)>ao_num).or. &
+                (ii(1)>ao_num).or. &
+                (jj(1)>ao_num).or. &
+                (ll(1)>ao_num) ) then
+                cycle
+           endif
+           k = kk(1)
+           i = ii(1)
+           l = ll(1)
+           j = jj(1)
+
+           if (ao_overlap_abs(k,l)*ao_overlap_abs(i,j)  &
+              < ao_integrals_threshold) then
+             cycle
+           endif
+           if (ao_bielec_integral_schwartz(k,l)*ao_bielec_integral_schwartz(i,j)  &
+              < ao_integrals_threshold) then
+             cycle
+           endif
+           values(1) = ao_bielec_integral(k,l,i,j)
+           if (abs(values(1)) < ao_integrals_threshold) then
+             cycle
+           endif
+           do k2=1,8
+             if (kk(k2)==0) then
+               cycle
+             endif
+             i = ii(k2)
+             j = jj(k2)
+             k = kk(k2)
+             l = ll(k2)
+             integral = (HF_density_matrix_ao_alpha(k,l)+HF_density_matrix_ao_beta(k,l)) * values(1)
+             ao_bi_elec_integral_alpha(i,j) += integral
+             ao_bi_elec_integral_beta (i,j) += integral
+             integral = values(1)
+             ao_bi_elec_integral_alpha(l,j) -= HF_density_matrix_ao_alpha(k,i) * integral
+             ao_bi_elec_integral_beta (l,j) -= HF_density_matrix_ao_beta (k,i) * integral
+           enddo
+   enddo
+   !$OMP END DO
+   deallocate(keys,values)
+   !$OMP END PARALLEL
+ else
+   PROVIDE ao_bielec_integrals_in_map 
+           
+   integer(omp_lock_kind) :: lck(ao_num)
+   integer*8                      :: i8
+   integer                        :: ii(8), jj(8), kk(8), ll(8), k2
+   integer(cache_map_size_kind)   :: n_elements_max, n_elements
+   integer(key_kind), allocatable :: keys(:)
+   double precision, allocatable  :: values(:)
+
+   ao_bi_elec_integral_alpha = 0.d0
+   ao_bi_elec_integral_beta  = 0.d0
+   !$OMP PARALLEL DEFAULT(NONE)                                      &
+       !$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,n_elements_max,n_elements)&
+       !$OMP SHARED(ao_num,HF_density_matrix_ao_alpha,HF_density_matrix_ao_beta,&
+       !$OMP ao_integrals_map) &
+       !$OMP REDUCTION(+:ao_bi_elec_integral_alpha,ao_bi_elec_integral_beta)
+
+   call get_cache_map_n_elements_max(ao_integrals_map,n_elements_max)
+   allocate(keys(n_elements_max), values(n_elements_max))
+
+   !$OMP DO SCHEDULE(dynamic)
+   do i8=0_8,ao_integrals_map%map_size
+     n_elements = n_elements_max
+     call get_cache_map(ao_integrals_map,i8,keys,values,n_elements)
+     do k1=1,n_elements
+       call bielec_integrals_index_reverse(kk,ii,ll,jj,keys(k1))
+
+       do k2=1,8
+         if (kk(k2)==0) then
+           cycle
+         endif
+         i = ii(k2)
+         j = jj(k2)
+         k = kk(k2)
+         l = ll(k2)
+         integral = (HF_density_matrix_ao_alpha(k,l)+HF_density_matrix_ao_beta(k,l)) * values(k1)
+         ao_bi_elec_integral_alpha(i,j) += integral
+         ao_bi_elec_integral_beta (i,j) += integral
+         integral = values(k1)
+         ao_bi_elec_integral_alpha(l,j) -= HF_density_matrix_ao_alpha(k,i) * integral
+         ao_bi_elec_integral_beta (l,j) -= HF_density_matrix_ao_beta (k,i) * integral
+       enddo
+     enddo
+   enddo
+   !$OMP END DO
+   deallocate(keys,values)
+   !$OMP END PARALLEL
+
+ endif
+
+END_PROVIDER
+
+
+
+
+
+
+BEGIN_PROVIDER [ double precision, Fock_matrix_alpha_mo, (mo_tot_num_align,mo_tot_num) ]
+   implicit none
+   BEGIN_DOC
+   ! Fock matrix on the MO basis
+   END_DOC
+   double precision, allocatable  :: T(:,:)
+   allocate ( T(ao_num_align,mo_tot_num) )
+   !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T
+   call dgemm('N','N', ao_num, mo_tot_num, ao_num,                   &
+       1.d0, Fock_matrix_alpha_ao,size(Fock_matrix_alpha_ao,1),      &
+       mo_coef, size(mo_coef,1),                                     &
+       0.d0, T, ao_num_align)
+   call dgemm('T','N', mo_tot_num, mo_tot_num, ao_num,               &
+       1.d0, mo_coef,size(mo_coef,1),                                &
+       T, size(T,1),                                                 &
+       0.d0, Fock_matrix_alpha_mo, mo_tot_num_align)
+   deallocate(T)
+END_PROVIDER
+ 
+ 
+BEGIN_PROVIDER [ double precision, Fock_matrix_beta_mo, (mo_tot_num_align,mo_tot_num) ]
+   implicit none
+   BEGIN_DOC
+   ! Fock matrix on the MO basis
+   END_DOC
+   double precision, allocatable  :: T(:,:)
+   allocate ( T(ao_num_align,mo_tot_num) )
+   !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T
+   call dgemm('N','N', ao_num, mo_tot_num, ao_num,                   &
+       1.d0, Fock_matrix_beta_ao,size(Fock_matrix_beta_ao,1),        &
+       mo_coef, size(mo_coef,1),                                     &
+       0.d0, T, ao_num_align)
+   call dgemm('T','N', mo_tot_num, mo_tot_num, ao_num,               &
+       1.d0, mo_coef,size(mo_coef,1),                                &
+       T, size(T,1),                                                 &
+       0.d0, Fock_matrix_beta_mo, mo_tot_num_align)
+   deallocate(T)
+END_PROVIDER
+ 
+BEGIN_PROVIDER [ double precision, HF_energy ]
+ implicit none
+ BEGIN_DOC
+ ! Hartree-Fock energy
+ END_DOC
+ HF_energy = nuclear_repulsion
+ 
+ integer                        :: i,j
+ do j=1,ao_num
+   do i=1,ao_num
+     HF_energy += 0.5d0 * (                                          &
+         (ao_mono_elec_integral(i,j) + Fock_matrix_alpha_ao(i,j) ) *  HF_density_matrix_ao_alpha(i,j) +&
+         (ao_mono_elec_integral(i,j) + Fock_matrix_beta_ao (i,j) ) *  HF_density_matrix_ao_beta (i,j) )
+   enddo
+ enddo
+  
+END_PROVIDER
+
+
+BEGIN_PROVIDER [ double precision, Fock_matrix_ao, (ao_num_align, ao_num) ]
+ implicit none
+ BEGIN_DOC
+ ! Fock matrix in AO basis set
+ END_DOC
+ 
+ if (elec_alpha_num == elec_beta_num) then
+   integer                        :: i,j
+   do j=1,ao_num
+     !DIR$ VECTOR ALIGNED
+     do i=1,ao_num_align
+       Fock_matrix_ao(i,j) = Fock_matrix_alpha_ao(i,j)
+     enddo
+   enddo
+ else
+   double precision, allocatable :: T(:,:), M(:,:)
+   ! F_ao = S C F_mo C^t S
+   allocate (T(ao_num_align,ao_num),M(ao_num_align,ao_num))
+   call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0,                   &
+       ao_overlap, size(ao_overlap,1),                               &
+       mo_coef, size(mo_coef,1),                                     &
+       0.d0,                                                         &
+       M, size(M,1))
+   call dgemm('N','N', ao_num,mo_tot_num,mo_tot_num, 1.d0,           &
+       M, size(M,1),                                                 &
+       Fock_matrix_mo, size(Fock_matrix_mo,1),                       &
+       0.d0,                                                         &
+       T, size(T,1))
+   call dgemm('N','T', mo_tot_num,ao_num,mo_tot_num, 1.d0,           &
+       T, size(T,1),                                                 &
+       mo_coef, size(mo_coef,1),                                     &
+       0.d0,                                                         &
+       M, size(M,1))
+   call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0,                   &
+       M, size(M,1),                                                 &
+       ao_overlap, size(ao_overlap,1),                               &
+       0.d0,                                                         &
+       Fock_matrix_ao, size(Fock_matrix_ao,1))
+
+   deallocate(T)
+ endif
+END_PROVIDER
+
+subroutine Fock_mo_to_ao(FMO,LDFMO,FAO,LDFAO)
+  implicit none
+  integer, intent(in)            :: LDFMO ! size(FMO,1)
+  integer, intent(in)            :: LDFAO ! size(FAO,1)
+  double precision, intent(in)   :: FMO(LDFMO,*)
+  double precision, intent(out)  :: FAO(LDFAO,*)
+  
+  double precision, allocatable  :: T(:,:), M(:,:)
+  ! F_ao = S C F_mo C^t S
+  allocate (T(ao_num_align,ao_num),M(ao_num_align,ao_num))
+  call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0,                    &
+      ao_overlap, size(ao_overlap,1),                                &
+      mo_coef, size(mo_coef,1),                                      &
+      0.d0,                                                          &
+      M, size(M,1))
+  call dgemm('N','N', ao_num,mo_tot_num,mo_tot_num, 1.d0,            &
+      M, size(M,1),                                                  &
+      FMO, size(FMO,1),                                              &
+      0.d0,                                                          &
+      T, size(T,1))
+  call dgemm('N','T', mo_tot_num,ao_num,mo_tot_num, 1.d0,            &
+      T, size(T,1),                                                  &
+      mo_coef, size(mo_coef,1),                                      &
+      0.d0,                                                          &
+      M, size(M,1))
+  call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0,                    &
+      M, size(M,1),                                                  &
+      ao_overlap, size(ao_overlap,1),                                &
+      0.d0,                                                          &
+      FAO, size(FAO,1))
+  deallocate(T,M)
+end
+
diff --git a/plugins/Hartree_Fock/HF_density_matrix_ao.irp.f b/plugins/Hartree_Fock/HF_density_matrix_ao.irp.f
new file mode 100644
index 00000000..e8585f59
--- /dev/null
+++ b/plugins/Hartree_Fock/HF_density_matrix_ao.irp.f
@@ -0,0 +1,41 @@
+BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_alpha, (ao_num_align,ao_num) ]
+   implicit none
+   BEGIN_DOC
+   ! S^-1 x Alpha density matrix in the AO basis x S^-1
+   END_DOC
+   
+   call dgemm('N','T',ao_num,ao_num,elec_alpha_num,1.d0, &
+        mo_coef, size(mo_coef,1), &
+        mo_coef, size(mo_coef,1), 0.d0, &
+        HF_density_matrix_ao_alpha, size(HF_density_matrix_ao_alpha,1))
+
+END_PROVIDER
+
+BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_beta,  (ao_num_align,ao_num) ]
+   implicit none
+   BEGIN_DOC
+   ! S^-1 Beta density matrix in the AO basis x S^-1
+   END_DOC
+   
+   call dgemm('N','T',ao_num,ao_num,elec_beta_num,1.d0, &
+        mo_coef, size(mo_coef,1), &
+        mo_coef, size(mo_coef,1), 0.d0, &
+        HF_density_matrix_ao_beta, size(HF_density_matrix_ao_beta,1))
+
+END_PROVIDER
+ 
+BEGIN_PROVIDER [ double precision, HF_density_matrix_ao, (ao_num_align,ao_num) ]
+   implicit none
+   BEGIN_DOC
+   ! S^-1 Density matrix in the AO basis S^-1
+   END_DOC
+   ASSERT (size(HF_density_matrix_ao,1) == size(HF_density_matrix_ao_alpha,1))
+   if (elec_alpha_num== elec_beta_num) then
+     HF_density_matrix_ao = HF_density_matrix_ao_alpha + HF_density_matrix_ao_alpha
+   else
+     ASSERT (size(HF_density_matrix_ao,1) == size(HF_density_matrix_ao_beta ,1))
+     HF_density_matrix_ao = HF_density_matrix_ao_alpha + HF_density_matrix_ao_beta
+   endif
+   
+END_PROVIDER
+ 
diff --git a/plugins/Hartree_Fock/Hartree_Fock b/plugins/Hartree_Fock/Hartree_Fock
new file mode 120000
index 00000000..ca3fae3a
--- /dev/null
+++ b/plugins/Hartree_Fock/Hartree_Fock
@@ -0,0 +1 @@
+/home/razoa/quantum_package/bulk/Hartree_Fock
\ No newline at end of file
diff --git a/plugins/Hartree_Fock/Huckel_guess.irp.f b/plugins/Hartree_Fock/Huckel_guess.irp.f
new file mode 100644
index 00000000..ed264005
--- /dev/null
+++ b/plugins/Hartree_Fock/Huckel_guess.irp.f
@@ -0,0 +1,6 @@
+program guess
+  implicit none
+  character*(64)                 :: label
+  call huckel_guess
+  
+end
diff --git a/plugins/Hartree_Fock/NEEDED_CHILDREN_MODULES b/plugins/Hartree_Fock/NEEDED_CHILDREN_MODULES
new file mode 100644
index 00000000..784cb0fb
--- /dev/null
+++ b/plugins/Hartree_Fock/NEEDED_CHILDREN_MODULES
@@ -0,0 +1 @@
+Integrals_Bielec MOGuess
diff --git a/plugins/Hartree_Fock/README.rst b/plugins/Hartree_Fock/README.rst
new file mode 100644
index 00000000..4dacf17c
--- /dev/null
+++ b/plugins/Hartree_Fock/README.rst
@@ -0,0 +1,152 @@
+===================
+Hartree-Fock Module
+===================
+
+From the 140 molecules of the G2 set, only LiO, ONa don't converge well.
+
+Needed Modules
+==============
+
+.. Do not edit this section. It was auto-generated from the
+.. by the `update_README.py` script.
+
+.. image:: tree_dependency.png
+
+* `Integrals_Bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec>`_
+* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
+
+Documentation
+=============
+
+.. Do not edit this section. It was auto-generated from the
+.. by the `update_README.py` script.
+
+`ao_bi_elec_integral_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L102>`_
+  Alpha Fock matrix in AO basis set
+
+
+`ao_bi_elec_integral_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L103>`_
+  Alpha Fock matrix in AO basis set
+
+
+`create_guess <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L8>`_
+  Create an MO guess if no MOs are present in the EZFIO directory
+
+
+`damping_scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/damping_SCF.irp.f#L1>`_
+  Undocumented
+
+
+`diagonal_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L1>`_
+  Diagonal Fock matrix in the MO basis
+
+
+`diagonal_fock_matrix_mo_sum <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L67>`_
+  diagonal element of the fock matrix calculated as the sum over all the interactions
+  with all the electrons in the RHF determinant
+  diagonal_Fock_matrix_mo_sum(i) = sum_{j=1, N_elec} 2 J_ij -K_ij
+
+
+`eigenvectors_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L2>`_
+  Diagonal Fock matrix in the MO basis
+
+
+`fock_matrix_alpha_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L83>`_
+  Alpha Fock matrix in AO basis set
+
+
+`fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L231>`_
+  Fock matrix on the MO basis
+
+
+`fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L289>`_
+  Fock matrix in AO basis set
+
+
+`fock_matrix_beta_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L84>`_
+  Alpha Fock matrix in AO basis set
+
+
+`fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L251>`_
+  Fock matrix on the MO basis
+
+
+`fock_matrix_diag_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L2>`_
+  Fock matrix on the MO basis.
+  For open shells, the ROHF Fock Matrix is
+  .br
+  |   F-K    |  F + K/2  |    F     |
+  |---------------------------------|
+  | F + K/2  |     F     |  F - K/2 |
+  |---------------------------------|
+  |    F     |  F - K/2  |  F + K   |
+  .br
+  F = 1/2 (Fa + Fb)
+  .br
+  K = Fb - Fa
+  .br
+
+
+`fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L1>`_
+  Fock matrix on the MO basis.
+  For open shells, the ROHF Fock Matrix is
+  .br
+  |   F-K    |  F + K/2  |    F     |
+  |---------------------------------|
+  | F + K/2  |     F     |  F - K/2 |
+  |---------------------------------|
+  |    F     |  F - K/2  |  F + K   |
+  .br
+  F = 1/2 (Fa + Fb)
+  .br
+  K = Fb - Fa
+  .br
+
+
+`fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L332>`_
+  Undocumented
+
+
+`guess <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Huckel_guess.irp.f#L1>`_
+  Undocumented
+
+
+`hf_density_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L27>`_
+  S^-1 Density matrix in the AO basis S^-1
+
+
+`hf_density_matrix_ao_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L1>`_
+  S^-1 x Alpha density matrix in the AO basis x S^-1
+
+
+`hf_density_matrix_ao_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L14>`_
+  S^-1 Beta density matrix in the AO basis x S^-1
+
+
+`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L270>`_
+  Hartree-Fock energy
+
+
+`huckel_guess <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/huckel.irp.f#L1>`_
+  Build the MOs using the extended Huckel model
+
+
+`mo_guess_type <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ezfio_interface.irp.f#L28>`_
+  Initial MO guess. Can be [ Huckel | HCore ]
+
+
+`n_it_scf_max <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ezfio_interface.irp.f#L6>`_
+  Maximum number of SCF iterations
+
+
+`run <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L33>`_
+  Run SCF calculation
+
+
+`scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L2>`_
+  Undocumented
+
+
+`thresh_scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ezfio_interface.irp.f#L46>`_
+  Threshold on the convergence of the Hartree Fock energy
+
diff --git a/plugins/Hartree_Fock/SCF.irp.f b/plugins/Hartree_Fock/SCF.irp.f
new file mode 100644
index 00000000..33e1ac6c
--- /dev/null
+++ b/plugins/Hartree_Fock/SCF.irp.f
@@ -0,0 +1,52 @@
+
+program scf
+  call create_guess
+  call orthonormalize_mos
+  call run
+end
+
+subroutine create_guess
+  implicit none
+  BEGIN_DOC
+! Create an MO guess if no MOs are present in the EZFIO directory
+  END_DOC
+  logical                        :: exists
+  PROVIDE ezfio_filename
+  call ezfio_has_mo_basis_mo_coef(exists)
+  if (.not.exists) then
+    if (mo_guess_type == "HCore") then
+      mo_coef = ao_ortho_lowdin_coef
+      TOUCH mo_coef
+      mo_label = 'Guess'
+      call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral,size(mo_mono_elec_integral,1),size(mo_mono_elec_integral,2),mo_label)
+      SOFT_TOUCH mo_coef mo_label
+    else if (mo_guess_type == "Huckel") then
+      call huckel_guess
+    else
+      print *,  'Unrecognized MO guess type : '//mo_guess_type
+      stop 1
+    endif
+  endif
+end
+
+
+subroutine run
+
+  use bitmasks
+  implicit none
+  BEGIN_DOC
+! Run SCF calculation
+  END_DOC
+  double precision               :: SCF_energy_before,SCF_energy_after,diag_H_mat_elem,get_mo_bielec_integral
+  double precision               :: E0
+  integer                        :: i_it, i, j, k
+   
+  E0 = HF_energy 
+
+  thresh_SCF = 1.d-10
+  call damping_SCF
+  mo_label = "Canonical"
+  TOUCH mo_label mo_coef
+  call save_mos
+  
+end
diff --git a/plugins/Hartree_Fock/damping_SCF.irp.f b/plugins/Hartree_Fock/damping_SCF.irp.f
new file mode 100644
index 00000000..d55bc8b8
--- /dev/null
+++ b/plugins/Hartree_Fock/damping_SCF.irp.f
@@ -0,0 +1,127 @@
+subroutine damping_SCF
+  implicit none
+  double precision               :: E
+  double precision, allocatable  :: D_alpha(:,:), D_beta(:,:)
+  double precision               :: E_new
+  double precision, allocatable  :: D_new_alpha(:,:), D_new_beta(:,:), F_new(:,:)
+  double precision, allocatable  :: delta_alpha(:,:), delta_beta(:,:)
+  double precision               :: lambda, E_half, a, b, delta_D, delta_E, E_min
+  
+  integer                        :: i,j,k
+  logical                        :: saving
+  character                      :: save_char
+
+  allocate(                                                          &
+      D_alpha( ao_num_align, ao_num ),                               &
+      D_beta( ao_num_align, ao_num ),                                &
+      F_new( ao_num_align, ao_num ),                                 &
+      D_new_alpha( ao_num_align, ao_num ),                           &
+      D_new_beta( ao_num_align, ao_num ),                            &
+      delta_alpha( ao_num_align, ao_num ),                           &
+      delta_beta( ao_num_align, ao_num ))
+  
+  do j=1,ao_num
+    do i=1,ao_num
+      D_alpha(i,j) = HF_density_matrix_ao_alpha(i,j)
+      D_beta (i,j) = HF_density_matrix_ao_beta (i,j)
+    enddo
+  enddo
+  
+  
+  call write_time(output_hartree_fock)
+
+  write(output_hartree_fock,'(A4,X,A16, X, A16, X, A16, X, A4 )'), '====','================','================','================', '===='
+  write(output_hartree_fock,'(A4,X,A16, X, A16, X, A16, X, A4 )'), '  N ', 'Energy  ', 'Energy diff  ', 'Density diff  ', 'Save'
+  write(output_hartree_fock,'(A4,X,A16, X, A16, X, A16, X, A4 )'), '====','================','================','================', '===='
+
+  E = HF_energy + 1.d0
+  E_min = HF_energy
+  delta_D = 0.d0
+  do k=1,n_it_scf_max
+    
+    delta_E = HF_energy - E
+    E = HF_energy
+    
+    if ( (delta_E < 0.d0).and.(dabs(delta_E) < thresh_scf) ) then
+      exit
+    endif
+
+    saving = E < E_min
+    if (saving) then
+      call save_mos
+      save_char = 'X'
+      E_min = E
+    else
+      save_char = ' '
+    endif
+
+    write(output_hartree_fock,'(I4,X,F16.10, X, F16.10, X, F16.10, 3X, A )'), &
+      k, E, delta_E, delta_D, save_char
+    
+    D_alpha = HF_density_matrix_ao_alpha
+    D_beta  = HF_density_matrix_ao_beta 
+    mo_coef = eigenvectors_fock_matrix_mo
+    TOUCH mo_coef
+    
+    D_new_alpha = HF_density_matrix_ao_alpha
+    D_new_beta  = HF_density_matrix_ao_beta 
+    F_new = Fock_matrix_ao
+    E_new = HF_energy
+
+    delta_alpha = D_new_alpha - D_alpha
+    delta_beta  = D_new_beta  - D_beta 
+    
+    lambda = .5d0
+    E_half = 0.d0
+    do while (E_half > E)
+      HF_density_matrix_ao_alpha = D_alpha + lambda * delta_alpha
+      HF_density_matrix_ao_beta  = D_beta  + lambda * delta_beta
+      TOUCH HF_density_matrix_ao_alpha HF_density_matrix_ao_beta
+      mo_coef = eigenvectors_fock_matrix_mo
+      TOUCH mo_coef
+      E_half = HF_energy
+      if ((E_half > E).and.(E_new < E)) then
+        lambda = 1.d0
+        exit
+      else if ((E_half > E).and.(lambda > 5.d-2)) then
+        lambda = 0.5d0 * lambda
+        E_new = E_half
+      else
+        exit
+      endif
+    enddo
+
+    a = (E_new + E - 2.d0*E_half)*2.d0
+    b = -E_new - 3.d0*E + 4.d0*E_half
+    lambda = -lambda*b/a
+    D_alpha = (1.d0-lambda) * D_alpha + lambda * D_new_alpha
+    D_beta  = (1.d0-lambda) * D_beta  + lambda * D_new_beta 
+    delta_E = HF_energy - E
+    do j=1,ao_num
+      do i=1,ao_num
+        delta_D = delta_D + &
+        (D_alpha(i,j) - HF_density_matrix_ao_alpha(i,j))*(D_alpha(i,j) - HF_density_matrix_ao_alpha(i,j)) + &
+        (D_beta (i,j) - HF_density_matrix_ao_beta (i,j))*(D_beta (i,j) - HF_density_matrix_ao_beta (i,j))
+      enddo
+    enddo
+    delta_D = dsqrt(delta_D/dble(ao_num)**2)
+    HF_density_matrix_ao_alpha = D_alpha
+    HF_density_matrix_ao_beta  = D_beta
+    TOUCH HF_density_matrix_ao_alpha HF_density_matrix_ao_beta
+    mo_coef = eigenvectors_fock_matrix_mo
+    TOUCH mo_coef
+
+
+  enddo
+  write(output_hartree_fock,'(A4,X,A16, X, A16, X, A16, X, A4 )'), '====','================','================','================', '===='
+  write(output_hartree_fock,*)
+  
+  call mo_as_eigvectors_of_mo_matrix(Fock_matrix_mo,size(Fock_matrix_mo,1),size(Fock_matrix_mo,2),mo_label)
+
+  call write_double(output_hartree_fock, E_min, 'Hartree-Fock energy')
+  call ezfio_set_hartree_fock_energy(E_min)
+
+  call write_time(output_hartree_fock)
+
+  deallocate(D_alpha,D_beta,F_new,D_new_alpha,D_new_beta,delta_alpha,delta_beta)
+end
diff --git a/plugins/Hartree_Fock/diagonalize_fock.irp.f b/plugins/Hartree_Fock/diagonalize_fock.irp.f
new file mode 100644
index 00000000..90bfddcb
--- /dev/null
+++ b/plugins/Hartree_Fock/diagonalize_fock.irp.f
@@ -0,0 +1,91 @@
+ BEGIN_PROVIDER [ double precision, diagonal_Fock_matrix_mo, (ao_num) ]
+&BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num_align,mo_tot_num) ]
+   implicit none
+   BEGIN_DOC
+   ! Diagonal Fock matrix in the MO basis
+   END_DOC
+   
+   integer                        :: i,j
+   integer                        :: liwork, lwork, n, info
+   integer, allocatable           :: iwork(:)
+   double precision, allocatable  :: work(:), F(:,:), S(:,:)
+   
+   allocate(F(ao_num_align,ao_num), S(ao_num_align,ao_num) )
+   do j=1,ao_num
+     do i=1,ao_num
+       S(i,j) = ao_overlap(i,j)
+       F(i,j) = Fock_matrix_ao(i,j)
+     enddo
+   enddo
+
+   n = ao_num
+   lwork = 1+6*n + 2*n*n
+   liwork = 3 + 5*n
+   
+   allocate(work(lwork), iwork(liwork) )
+
+   lwork = -1
+   liwork = -1
+
+   call dsygvd(1,'v','u',ao_num,F,size(F,1),S,size(S,1),&
+     diagonal_Fock_matrix_mo, work, lwork, iwork, liwork, info)
+!    call dsygv(1, 'v', 'u',ao_num,F,size(F,1),S,size(S,1),&
+!     diagonal_Fock_matrix_mo, work, lwork, info)
+
+
+
+   if (info /= 0) then
+     print *,  irp_here//' failed : ', info
+     stop 1
+   endif
+   lwork = int(work(1))
+   liwork = iwork(1)
+   deallocate(work,iwork)
+   allocate(work(lwork), iwork(liwork) )
+!   deallocate(work)
+!   allocate(work(lwork))
+
+   call dsygvd(1,'v','u',ao_num,F,size(F,1),S,size(S,1),&
+     diagonal_Fock_matrix_mo, work, lwork, iwork, liwork, info)
+
+!    call dsygv(1, 'v', 'u',ao_num,F,size(F,1),S,size(S,1),&
+!     diagonal_Fock_matrix_mo, work, lwork, info)
+
+   if (info /= 0) then
+     print *,  irp_here//' failed : ', info
+     stop 1
+   endif
+   do j=1,mo_tot_num
+     do i=1,ao_num
+       eigenvectors_Fock_matrix_mo(i,j) = F(i,j)
+     enddo
+   enddo
+
+   deallocate(work, iwork, F, S)
+END_PROVIDER
+ 
+BEGIN_PROVIDER [double precision, diagonal_Fock_matrix_mo_sum, (mo_tot_num)]
+ implicit none
+ BEGIN_DOC
+ ! diagonal element of the fock matrix calculated as the sum over all the interactions 
+ ! with all the electrons in the RHF determinant
+ ! diagonal_Fock_matrix_mo_sum(i) = sum_{j=1, N_elec} 2 J_ij -K_ij 
+ END_DOC
+ integer :: i,j
+ double precision :: accu
+ do i = 1,elec_alpha_num
+  accu = 0.d0
+  do j = 1, elec_alpha_num
+   accu += 2.d0 * mo_bielec_integral_jj_from_ao(i,j) - mo_bielec_integral_jj_exchange_from_ao(i,j)
+  enddo
+  diagonal_Fock_matrix_mo_sum(i) = accu + mo_mono_elec_integral(i,i)
+ enddo
+ do i = elec_alpha_num+1,mo_tot_num
+  accu = 0.d0
+  do j = 1, elec_alpha_num
+   accu += 2.d0 * mo_bielec_integral_jj_from_ao(i,j) - mo_bielec_integral_jj_exchange_from_ao(i,j)
+  enddo
+  diagonal_Fock_matrix_mo_sum(i) = accu + mo_mono_elec_integral(i,i)
+ enddo
+
+END_PROVIDER
diff --git a/plugins/Hartree_Fock/huckel.irp.f b/plugins/Hartree_Fock/huckel.irp.f
new file mode 100644
index 00000000..4ea8d93f
--- /dev/null
+++ b/plugins/Hartree_Fock/huckel.irp.f
@@ -0,0 +1,34 @@
+subroutine huckel_guess
+  implicit none
+  BEGIN_DOC
+! Build the MOs using the extended Huckel model
+  END_DOC
+  integer                        :: i,j
+  double precision               :: tmp_matrix(ao_num_align,ao_num),accu
+  double precision               :: c
+  character*(64)                 :: label
+
+  mo_coef = ao_ortho_lowdin_coef
+  TOUCH mo_coef
+  label = "Guess"
+  call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral,          &
+      size(mo_mono_elec_integral,1),size(mo_mono_elec_integral,2),label)
+  TOUCH mo_coef
+
+  c = 0.5d0 * 1.75d0
+  do j=1,ao_num
+    do i=1,ao_num
+      if (i/=j) then
+        Fock_matrix_ao(i,j) = c*ao_overlap(i,j)*(ao_mono_elec_integral(i,i) + &
+           ao_mono_elec_integral(j,j))
+      else
+        Fock_matrix_ao(i,j) = Fock_matrix_alpha_ao(i,j)
+      endif
+    enddo
+  enddo
+  TOUCH Fock_matrix_ao
+  mo_coef = eigenvectors_fock_matrix_mo
+  SOFT_TOUCH mo_coef
+  call save_mos
+
+end
diff --git a/plugins/Hartree_Fock/test b/plugins/Hartree_Fock/test
new file mode 100644
index 00000000..e69de29b
diff --git a/plugins/Hartree_Fock/tree_dependency.png b/plugins/Hartree_Fock/tree_dependency.png
new file mode 100644
index 0000000000000000000000000000000000000000..82a2ac8e7ef38edc1307128469d5b2166306eef0
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diff --git a/src/MP2/.gitignore b/plugins/MP2/.gitignore
similarity index 100%
rename from src/MP2/.gitignore
rename to plugins/MP2/.gitignore
diff --git a/src/MP2/H_apply.irp.f b/plugins/MP2/H_apply.irp.f
similarity index 100%
rename from src/MP2/H_apply.irp.f
rename to plugins/MP2/H_apply.irp.f
diff --git a/src/MP2/NEEDED_CHILDREN_MODULES b/plugins/MP2/NEEDED_CHILDREN_MODULES
similarity index 100%
rename from src/MP2/NEEDED_CHILDREN_MODULES
rename to plugins/MP2/NEEDED_CHILDREN_MODULES
diff --git a/src/MP2/README.rst b/plugins/MP2/README.rst
similarity index 100%
rename from src/MP2/README.rst
rename to plugins/MP2/README.rst
diff --git a/src/MP2/mp2.irp.f b/plugins/MP2/mp2.irp.f
similarity index 100%
rename from src/MP2/mp2.irp.f
rename to plugins/MP2/mp2.irp.f
diff --git a/src/MP2/tree_dependency.png b/plugins/MP2/tree_dependency.png
similarity index 100%
rename from src/MP2/tree_dependency.png
rename to plugins/MP2/tree_dependency.png
diff --git a/src/MRCC/.gitignore b/plugins/MRCC/.gitignore
similarity index 100%
rename from src/MRCC/.gitignore
rename to plugins/MRCC/.gitignore
diff --git a/src/MRCC/EZFIO.cfg b/plugins/MRCC/EZFIO.cfg
similarity index 100%
rename from src/MRCC/EZFIO.cfg
rename to plugins/MRCC/EZFIO.cfg
diff --git a/src/MRCC/H_apply.irp.f b/plugins/MRCC/H_apply.irp.f
similarity index 100%
rename from src/MRCC/H_apply.irp.f
rename to plugins/MRCC/H_apply.irp.f
diff --git a/plugins/MRCC/NEEDED_CHILDREN_MODULES b/plugins/MRCC/NEEDED_CHILDREN_MODULES
new file mode 100644
index 00000000..04ce9e78
--- /dev/null
+++ b/plugins/MRCC/NEEDED_CHILDREN_MODULES
@@ -0,0 +1 @@
+Perturbation Selectors_full Generators_full
diff --git a/src/MRCC/README.rst b/plugins/MRCC/README.rst
similarity index 100%
rename from src/MRCC/README.rst
rename to plugins/MRCC/README.rst
diff --git a/src/MRCC/davidson.irp.f b/plugins/MRCC/davidson.irp.f
similarity index 100%
rename from src/MRCC/davidson.irp.f
rename to plugins/MRCC/davidson.irp.f
diff --git a/src/MRCC/mrcc.irp.f b/plugins/MRCC/mrcc.irp.f
similarity index 100%
rename from src/MRCC/mrcc.irp.f
rename to plugins/MRCC/mrcc.irp.f
diff --git a/src/MRCC/mrcc_dress.irp.f b/plugins/MRCC/mrcc_dress.irp.f
similarity index 100%
rename from src/MRCC/mrcc_dress.irp.f
rename to plugins/MRCC/mrcc_dress.irp.f
diff --git a/src/MRCC/mrcc_utils.irp.f b/plugins/MRCC/mrcc_utils.irp.f
similarity index 100%
rename from src/MRCC/mrcc_utils.irp.f
rename to plugins/MRCC/mrcc_utils.irp.f
diff --git a/src/MRCC/tree_dependency.png b/plugins/MRCC/tree_dependency.png
similarity index 100%
rename from src/MRCC/tree_dependency.png
rename to plugins/MRCC/tree_dependency.png
diff --git a/src/Molden/.gitignore b/plugins/Molden/.gitignore
similarity index 100%
rename from src/Molden/.gitignore
rename to plugins/Molden/.gitignore
diff --git a/src/Molden/NEEDED_CHILDREN_MODULES b/plugins/Molden/NEEDED_CHILDREN_MODULES
similarity index 100%
rename from src/Molden/NEEDED_CHILDREN_MODULES
rename to plugins/Molden/NEEDED_CHILDREN_MODULES
diff --git a/src/Molden/README.rst b/plugins/Molden/README.rst
similarity index 100%
rename from src/Molden/README.rst
rename to plugins/Molden/README.rst
diff --git a/src/Molden/print_mo.irp.f b/plugins/Molden/print_mo.irp.f
similarity index 100%
rename from src/Molden/print_mo.irp.f
rename to plugins/Molden/print_mo.irp.f
diff --git a/src/Molden/tree_dependency.png b/plugins/Molden/tree_dependency.png
similarity index 100%
rename from src/Molden/tree_dependency.png
rename to plugins/Molden/tree_dependency.png
diff --git a/src/Perturbation/.gitignore b/plugins/Perturbation/.gitignore
similarity index 100%
rename from src/Perturbation/.gitignore
rename to plugins/Perturbation/.gitignore
diff --git a/src/Perturbation/EZFIO.cfg b/plugins/Perturbation/EZFIO.cfg
similarity index 100%
rename from src/Perturbation/EZFIO.cfg
rename to plugins/Perturbation/EZFIO.cfg
diff --git a/src/Perturbation/Moller_plesset.irp.f b/plugins/Perturbation/Moller_plesset.irp.f
similarity index 100%
rename from src/Perturbation/Moller_plesset.irp.f
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diff --git a/src/Perturbation/NEEDED_CHILDREN_MODULES b/plugins/Perturbation/NEEDED_CHILDREN_MODULES
similarity index 100%
rename from src/Perturbation/NEEDED_CHILDREN_MODULES
rename to plugins/Perturbation/NEEDED_CHILDREN_MODULES
diff --git a/src/Perturbation/README.rst b/plugins/Perturbation/README.rst
similarity index 100%
rename from src/Perturbation/README.rst
rename to plugins/Perturbation/README.rst
diff --git a/src/Perturbation/delta_rho_perturbation.irp.f b/plugins/Perturbation/delta_rho_perturbation.irp.f
similarity index 100%
rename from src/Perturbation/delta_rho_perturbation.irp.f
rename to plugins/Perturbation/delta_rho_perturbation.irp.f
diff --git a/src/Perturbation/dipole_moment.irp.f b/plugins/Perturbation/dipole_moment.irp.f
similarity index 100%
rename from src/Perturbation/dipole_moment.irp.f
rename to plugins/Perturbation/dipole_moment.irp.f
diff --git a/src/Perturbation/epstein_nesbet.irp.f b/plugins/Perturbation/epstein_nesbet.irp.f
similarity index 100%
rename from src/Perturbation/epstein_nesbet.irp.f
rename to plugins/Perturbation/epstein_nesbet.irp.f
diff --git a/src/Perturbation/exc_max.irp.f b/plugins/Perturbation/exc_max.irp.f
similarity index 100%
rename from src/Perturbation/exc_max.irp.f
rename to plugins/Perturbation/exc_max.irp.f
diff --git a/src/Perturbation/pert_sc2.irp.f b/plugins/Perturbation/pert_sc2.irp.f
similarity index 100%
rename from src/Perturbation/pert_sc2.irp.f
rename to plugins/Perturbation/pert_sc2.irp.f
diff --git a/src/Perturbation/pert_single.irp.f b/plugins/Perturbation/pert_single.irp.f
similarity index 100%
rename from src/Perturbation/pert_single.irp.f
rename to plugins/Perturbation/pert_single.irp.f
diff --git a/src/Perturbation/perturbation.irp.f b/plugins/Perturbation/perturbation.irp.f
similarity index 100%
rename from src/Perturbation/perturbation.irp.f
rename to plugins/Perturbation/perturbation.irp.f
diff --git a/src/Perturbation/perturbation.template.f b/plugins/Perturbation/perturbation.template.f
similarity index 100%
rename from src/Perturbation/perturbation.template.f
rename to plugins/Perturbation/perturbation.template.f
diff --git a/src/Perturbation/selection.irp.f b/plugins/Perturbation/selection.irp.f
similarity index 100%
rename from src/Perturbation/selection.irp.f
rename to plugins/Perturbation/selection.irp.f
diff --git a/src/Perturbation/tree_dependency.png b/plugins/Perturbation/tree_dependency.png
similarity index 100%
rename from src/Perturbation/tree_dependency.png
rename to plugins/Perturbation/tree_dependency.png
diff --git a/src/Properties/.gitignore b/plugins/Properties/.gitignore
similarity index 100%
rename from src/Properties/.gitignore
rename to plugins/Properties/.gitignore
diff --git a/src/Properties/EZFIO.cfg b/plugins/Properties/EZFIO.cfg
similarity index 100%
rename from src/Properties/EZFIO.cfg
rename to plugins/Properties/EZFIO.cfg
diff --git a/src/Properties/NEEDED_CHILDREN_MODULES b/plugins/Properties/NEEDED_CHILDREN_MODULES
similarity index 100%
rename from src/Properties/NEEDED_CHILDREN_MODULES
rename to plugins/Properties/NEEDED_CHILDREN_MODULES
diff --git a/src/Properties/README.rst b/plugins/Properties/README.rst
similarity index 100%
rename from src/Properties/README.rst
rename to plugins/Properties/README.rst
diff --git a/src/Properties/average.irp.f b/plugins/Properties/average.irp.f
similarity index 100%
rename from src/Properties/average.irp.f
rename to plugins/Properties/average.irp.f
diff --git a/src/Properties/delta_rho.irp.f b/plugins/Properties/delta_rho.irp.f
similarity index 100%
rename from src/Properties/delta_rho.irp.f
rename to plugins/Properties/delta_rho.irp.f
diff --git a/src/Properties/properties.irp.f b/plugins/Properties/properties.irp.f
similarity index 100%
rename from src/Properties/properties.irp.f
rename to plugins/Properties/properties.irp.f
diff --git a/src/Properties/routines_test.irp.f b/plugins/Properties/routines_test.irp.f
similarity index 100%
rename from src/Properties/routines_test.irp.f
rename to plugins/Properties/routines_test.irp.f
diff --git a/src/Properties/slater_rules_mono_electronic.irp.f b/plugins/Properties/slater_rules_mono_electronic.irp.f
similarity index 100%
rename from src/Properties/slater_rules_mono_electronic.irp.f
rename to plugins/Properties/slater_rules_mono_electronic.irp.f
diff --git a/src/Properties/tree_dependency.png b/plugins/Properties/tree_dependency.png
similarity index 100%
rename from src/Properties/tree_dependency.png
rename to plugins/Properties/tree_dependency.png
diff --git a/src/QmcChem/.gitignore b/plugins/QmcChem/.gitignore
similarity index 100%
rename from src/QmcChem/.gitignore
rename to plugins/QmcChem/.gitignore
diff --git a/src/QmcChem/NEEDED_CHILDREN_MODULES b/plugins/QmcChem/NEEDED_CHILDREN_MODULES
similarity index 100%
rename from src/QmcChem/NEEDED_CHILDREN_MODULES
rename to plugins/QmcChem/NEEDED_CHILDREN_MODULES
diff --git a/src/QmcChem/README.rst b/plugins/QmcChem/README.rst
similarity index 100%
rename from src/QmcChem/README.rst
rename to plugins/QmcChem/README.rst
diff --git a/src/QmcChem/pot_ao_pseudo_ints.irp.f b/plugins/QmcChem/pot_ao_pseudo_ints.irp.f
similarity index 100%
rename from src/QmcChem/pot_ao_pseudo_ints.irp.f
rename to plugins/QmcChem/pot_ao_pseudo_ints.irp.f
diff --git a/src/QmcChem/pseudo.irp.f b/plugins/QmcChem/pseudo.irp.f
similarity index 100%
rename from src/QmcChem/pseudo.irp.f
rename to plugins/QmcChem/pseudo.irp.f
diff --git a/src/QmcChem/save_for_qmcchem.irp.f b/plugins/QmcChem/save_for_qmcchem.irp.f
similarity index 100%
rename from src/QmcChem/save_for_qmcchem.irp.f
rename to plugins/QmcChem/save_for_qmcchem.irp.f
diff --git a/src/QmcChem/tree_dependency.png b/plugins/QmcChem/tree_dependency.png
similarity index 100%
rename from src/QmcChem/tree_dependency.png
rename to plugins/QmcChem/tree_dependency.png
diff --git a/src/Selectors_full/.gitignore b/plugins/Selectors_full/.gitignore
similarity index 100%
rename from src/Selectors_full/.gitignore
rename to plugins/Selectors_full/.gitignore
diff --git a/src/Selectors_full/NEEDED_CHILDREN_MODULES b/plugins/Selectors_full/NEEDED_CHILDREN_MODULES
similarity index 100%
rename from src/Selectors_full/NEEDED_CHILDREN_MODULES
rename to plugins/Selectors_full/NEEDED_CHILDREN_MODULES
diff --git a/src/Selectors_full/README.rst b/plugins/Selectors_full/README.rst
similarity index 100%
rename from src/Selectors_full/README.rst
rename to plugins/Selectors_full/README.rst
diff --git a/src/Selectors_full/e_corr_selectors.irp.f b/plugins/Selectors_full/e_corr_selectors.irp.f
similarity index 100%
rename from src/Selectors_full/e_corr_selectors.irp.f
rename to plugins/Selectors_full/e_corr_selectors.irp.f
diff --git a/src/Selectors_full/selectors.irp.f b/plugins/Selectors_full/selectors.irp.f
similarity index 100%
rename from src/Selectors_full/selectors.irp.f
rename to plugins/Selectors_full/selectors.irp.f
diff --git a/src/Selectors_full/tree_dependency.png b/plugins/Selectors_full/tree_dependency.png
similarity index 100%
rename from src/Selectors_full/tree_dependency.png
rename to plugins/Selectors_full/tree_dependency.png
diff --git a/src/Selectors_no_sorted/.gitignore b/plugins/Selectors_no_sorted/.gitignore
similarity index 100%
rename from src/Selectors_no_sorted/.gitignore
rename to plugins/Selectors_no_sorted/.gitignore
diff --git a/src/Selectors_no_sorted/NEEDED_CHILDREN_MODULES b/plugins/Selectors_no_sorted/NEEDED_CHILDREN_MODULES
similarity index 100%
rename from src/Selectors_no_sorted/NEEDED_CHILDREN_MODULES
rename to plugins/Selectors_no_sorted/NEEDED_CHILDREN_MODULES
diff --git a/src/Selectors_no_sorted/README.rst b/plugins/Selectors_no_sorted/README.rst
similarity index 100%
rename from src/Selectors_no_sorted/README.rst
rename to plugins/Selectors_no_sorted/README.rst
diff --git a/src/Selectors_no_sorted/e_corr_selectors.irp.f b/plugins/Selectors_no_sorted/e_corr_selectors.irp.f
similarity index 100%
rename from src/Selectors_no_sorted/e_corr_selectors.irp.f
rename to plugins/Selectors_no_sorted/e_corr_selectors.irp.f
diff --git a/src/Selectors_no_sorted/selectors.irp.f b/plugins/Selectors_no_sorted/selectors.irp.f
similarity index 100%
rename from src/Selectors_no_sorted/selectors.irp.f
rename to plugins/Selectors_no_sorted/selectors.irp.f
diff --git a/src/Selectors_no_sorted/tree_dependency.png b/plugins/Selectors_no_sorted/tree_dependency.png
similarity index 100%
rename from src/Selectors_no_sorted/tree_dependency.png
rename to plugins/Selectors_no_sorted/tree_dependency.png
diff --git a/src/SingleRefMethod/.gitignore b/plugins/SingleRefMethod/.gitignore
similarity index 100%
rename from src/SingleRefMethod/.gitignore
rename to plugins/SingleRefMethod/.gitignore
diff --git a/src/SingleRefMethod/NEEDED_CHILDREN_MODULES b/plugins/SingleRefMethod/NEEDED_CHILDREN_MODULES
similarity index 100%
rename from src/SingleRefMethod/NEEDED_CHILDREN_MODULES
rename to plugins/SingleRefMethod/NEEDED_CHILDREN_MODULES
diff --git a/src/SingleRefMethod/README.rst b/plugins/SingleRefMethod/README.rst
similarity index 100%
rename from src/SingleRefMethod/README.rst
rename to plugins/SingleRefMethod/README.rst
diff --git a/src/SingleRefMethod/generators.irp.f b/plugins/SingleRefMethod/generators.irp.f
similarity index 100%
rename from src/SingleRefMethod/generators.irp.f
rename to plugins/SingleRefMethod/generators.irp.f
diff --git a/src/SingleRefMethod/tree_dependency.png b/plugins/SingleRefMethod/tree_dependency.png
similarity index 100%
rename from src/SingleRefMethod/tree_dependency.png
rename to plugins/SingleRefMethod/tree_dependency.png

From dbbe9da571bf7b147bb6750a011f89f91296773f Mon Sep 17 00:00:00 2001
From: Thomas Applencourt <t.applencourt@gmail.com>
Date: Wed, 17 Jun 2015 19:00:31 +0200
Subject: [PATCH 04/19] First travis module

---
 .travis.yml                            |  1 +
 plugins/Hartree_Fock/Hartree_Fock      |  1 -
 scripts/compilation/qp_create_ninja.py |  7 ++-
 scripts/module/qp_install_module.py    | 64 ++++++++++++++++----------
 4 files changed, 44 insertions(+), 29 deletions(-)
 delete mode 120000 plugins/Hartree_Fock/Hartree_Fock

diff --git a/.travis.yml b/.travis.yml
index 0e5f92ea..2ec605ab 100644
--- a/.travis.yml
+++ b/.travis.yml
@@ -12,6 +12,7 @@ before_script:
 script: 
   - ./configure  --production ./config/gfortran.cfg
   - source ./quantum_package.rc
+  - qp_install_module.py install Full_CI Hartree_Fock
   - ninja
   - cd ocaml ; make ; cd -
   - cd testing_no_regression ; ./unit_test.py
diff --git a/plugins/Hartree_Fock/Hartree_Fock b/plugins/Hartree_Fock/Hartree_Fock
deleted file mode 120000
index ca3fae3a..00000000
--- a/plugins/Hartree_Fock/Hartree_Fock
+++ /dev/null
@@ -1 +0,0 @@
-/home/razoa/quantum_package/bulk/Hartree_Fock
\ No newline at end of file
diff --git a/scripts/compilation/qp_create_ninja.py b/scripts/compilation/qp_create_ninja.py
index ac6f009d..cd0e3d8f 100755
--- a/scripts/compilation/qp_create_ninja.py
+++ b/scripts/compilation/qp_create_ninja.py
@@ -517,7 +517,7 @@ def get_binaries(path_module):
             return []
         elif "No such file or directory" not in stdout:
             l_bin = [i.replace(".irp.f", "", 1) for i in stdout.split()]
-            return [Path(bin_, os.path.basename(bin_)) for bin_ in l_bin]
+            return [Path(os.path.realpath(bin_), os.path.basename(bin_)) for bin_ in l_bin]
         else:
             return []
 
@@ -540,7 +540,6 @@ def get_dict_binaries(l_module, mode="production"):
     # Ake module => binaries generated
     for module in l_module:
         l_binaries = get_binaries(module)
-
         if l_binaries:
             d_binaries[module] += l_binaries
 
@@ -561,8 +560,8 @@ def get_dict_binaries(l_module, mode="production"):
 
                 l_binaries = []
                 for binaries in d_binaries[module]:
-                    p_abs = join(QP_ROOT_SRC, root_module.rel, module.rel,
-                                 binaries.rel)
+                    p_abs = real_join(QP_ROOT_SRC, root_module.rel)
+                    p_abs = join(p_abs, module.rel, binaries.rel)
                     p_rel = binaries.rel
                     p = Path(p_abs, p_rel)
                     l_binaries.append(p)
diff --git a/scripts/module/qp_install_module.py b/scripts/module/qp_install_module.py
index 03dbd350..8e9f149c 100755
--- a/scripts/module/qp_install_module.py
+++ b/scripts/module/qp_install_module.py
@@ -1,8 +1,8 @@
 #!/usr/bin/env python
 # -*- coding: utf-8 -*-
 """
-Usage: qp_install_module.py list [--installed|--avalaible-local|--avalaible-remote]
-       qp_install_module.py install -n <name>
+Usage: qp_install_module.py list (--installed|--avalaible-local|--avalaible-remote)
+       qp_install_module.py install <name>...
        qp_install_module.py create -n <name> [<children_module>...]
        qp_install_module.py download -n <name> [<path_folder>...]
 
@@ -64,18 +64,19 @@ if __name__ == '__main__':
 
         if arguments["--installed"]:
             l_repository = [qp_root_src]
+        if arguments["--avalaible-local"]:
+            l_repository = [qp_root_plugin]
 
         m_instance = ModuleHandler(l_repository)
 
         for module in m_instance.l_module:
-            print module
+            print "* {0}".format(module)
 
     elif arguments["create"]:
-        m_instance = ModuleHandler(l_repository)
+        m_instance = ModuleHandler([qp_root_src])
 
         l_children = arguments["<children_module>"]
 
-        qp_root = os.environ['QP_ROOT']
         path = os.path.join(qp_root_src, arguments["<name>"])
 
         print "You will create the module:"
@@ -100,33 +101,48 @@ if __name__ == '__main__':
         save_new_module(path, l_child_reduce)
 
     elif arguments["download"]:
-
-        d_local = get_dict_child([qp_root_src])
-        d_remote = get_dict_child(arguments["<path_folder>"])
-
-        d_child = d_local.copy()
-        d_child.update(d_remote)
-
-        name = arguments["<name>"]
-        l_module_descendant = get_l_module_descendant(d_child, [name])
-
-        for module in l_module_descendant:
-            if module not in d_local:
-                print "you need to install", module
+        pass
+#        d_local = get_dict_child([qp_root_src])
+#        d_remote = get_dict_child(arguments["<path_folder>"])
+#
+#        d_child = d_local.copy()
+#        d_child.update(d_remote)
+#
+#        name = arguments["<name>"]
+#        l_module_descendant = get_l_module_descendant(d_child, [name])
+#
+#        for module in l_module_descendant:
+#            if module not in d_local:
+#                print "you need to install", module
 
     elif arguments["install"]:
 
         d_local = get_dict_child([qp_root_src])
-
         d_plugin = get_dict_child([qp_root_plugin])
 
         d_child = d_local.copy()
         d_child.update(d_plugin)
 
-        name = arguments["<name>"]
-        l_module_descendant = get_l_module_descendant(d_child, [name])
+        l_name = arguments["<name>"]
 
-        module_to_cp = [module for module in l_module_descendant if module not in d_local]
+        for name in l_name:
+            if name in d_local:
+                print "{0} Is already installed".format(name)
 
-        print "For ln -s by hand the module"
-        print module_to_cp
+        l_module_descendant = get_l_module_descendant(d_child, l_name)
+
+        l_module_to_cp = [module for module in l_module_descendant if module not in d_local]
+
+        if l_module_to_cp:
+
+            print "You will need all these modules"
+            print l_module_to_cp
+
+            print "Installation...",
+
+            for module_to_cp in l_module_to_cp:
+                    src = os.path.join(qp_root_plugin, module_to_cp)
+                    des = os.path.join(qp_root_src, module_to_cp)
+                    os.symlink(src, des)
+            print "Done"
+            print "You can now compile as usual"

From 4eb38cf1e56edb4976e4cb7bf506284867804e6c Mon Sep 17 00:00:00 2001
From: Thomas Applencourt <t.applencourt@gmail.com>
Date: Thu, 18 Jun 2015 10:21:37 +0200
Subject: [PATCH 05/19] Add qp_path.py and change module_handler acordingly

---
 scripts/utility/qp_path.py | 12 ++++++++++++
 1 file changed, 12 insertions(+)
 create mode 100644 scripts/utility/qp_path.py

diff --git a/scripts/utility/qp_path.py b/scripts/utility/qp_path.py
new file mode 100644
index 00000000..87e1ec80
--- /dev/null
+++ b/scripts/utility/qp_path.py
@@ -0,0 +1,12 @@
+#!/usr/bin/env python
+# -*- coding: utf-8 -*-
+
+import os
+
+try:
+    qp_root = os.environ['QP_ROOT']
+except:
+    print "source quantum_package.rc"
+    sys.exit(1)
+else:
+    qp_root_src = os.path.join(qp_root, "src")

From 4708a2d93ccf77c7d0575f65c2557392131c5ef4 Mon Sep 17 00:00:00 2001
From: Thomas Applencourt <t.applencourt@gmail.com>
Date: Thu, 18 Jun 2015 10:23:48 +0200
Subject: [PATCH 06/19] Move densityfit for bad raison

---
 {plugins => src}/DensityFit/.gitignore              |   0
 {plugins => src}/DensityFit/NEEDED_CHILDREN_MODULES |   0
 {plugins => src}/DensityFit/README.rst              |   0
 {plugins => src}/DensityFit/aux_basis.ezfio_config  |   0
 {plugins => src}/DensityFit/aux_basis.irp.f         |   0
 {plugins => src}/DensityFit/overlap.irp.f           |   0
 {plugins => src}/DensityFit/tree_dependency.png     | Bin
 7 files changed, 0 insertions(+), 0 deletions(-)
 rename {plugins => src}/DensityFit/.gitignore (100%)
 rename {plugins => src}/DensityFit/NEEDED_CHILDREN_MODULES (100%)
 rename {plugins => src}/DensityFit/README.rst (100%)
 rename {plugins => src}/DensityFit/aux_basis.ezfio_config (100%)
 rename {plugins => src}/DensityFit/aux_basis.irp.f (100%)
 rename {plugins => src}/DensityFit/overlap.irp.f (100%)
 rename {plugins => src}/DensityFit/tree_dependency.png (100%)

diff --git a/plugins/DensityFit/.gitignore b/src/DensityFit/.gitignore
similarity index 100%
rename from plugins/DensityFit/.gitignore
rename to src/DensityFit/.gitignore
diff --git a/plugins/DensityFit/NEEDED_CHILDREN_MODULES b/src/DensityFit/NEEDED_CHILDREN_MODULES
similarity index 100%
rename from plugins/DensityFit/NEEDED_CHILDREN_MODULES
rename to src/DensityFit/NEEDED_CHILDREN_MODULES
diff --git a/plugins/DensityFit/README.rst b/src/DensityFit/README.rst
similarity index 100%
rename from plugins/DensityFit/README.rst
rename to src/DensityFit/README.rst
diff --git a/plugins/DensityFit/aux_basis.ezfio_config b/src/DensityFit/aux_basis.ezfio_config
similarity index 100%
rename from plugins/DensityFit/aux_basis.ezfio_config
rename to src/DensityFit/aux_basis.ezfio_config
diff --git a/plugins/DensityFit/aux_basis.irp.f b/src/DensityFit/aux_basis.irp.f
similarity index 100%
rename from plugins/DensityFit/aux_basis.irp.f
rename to src/DensityFit/aux_basis.irp.f
diff --git a/plugins/DensityFit/overlap.irp.f b/src/DensityFit/overlap.irp.f
similarity index 100%
rename from plugins/DensityFit/overlap.irp.f
rename to src/DensityFit/overlap.irp.f
diff --git a/plugins/DensityFit/tree_dependency.png b/src/DensityFit/tree_dependency.png
similarity index 100%
rename from plugins/DensityFit/tree_dependency.png
rename to src/DensityFit/tree_dependency.png

From abbcb3195a3c644c83eaf794ea57be4430db5955 Mon Sep 17 00:00:00 2001
From: Thomas Applencourt <t.applencourt@gmail.com>
Date: Thu, 18 Jun 2015 11:11:14 +0200
Subject: [PATCH 07/19] Change global variable

---
 ocaml/.gitignore                       | 12 +++----
 scripts/compilation/qp_create_ninja.py | 28 +++++++--------
 scripts/ezfio_interface/ei_handler.py  | 50 +++++++++++---------------
 scripts/utility/qp_path.py             |  7 ++--
 4 files changed, 44 insertions(+), 53 deletions(-)

diff --git a/ocaml/.gitignore b/ocaml/.gitignore
index cbd77939..eea16a59 100644
--- a/ocaml/.gitignore
+++ b/ocaml/.gitignore
@@ -5,7 +5,6 @@ qptypes_generator.byte
 _build
 qp_basis_clean.native
 qp_create_ezfio_from_xyz.native
-qp_edit.native
 qp_print.native
 qp_run.native
 qp_set_ddci.native
@@ -33,17 +32,16 @@ test_molecule
 test_point3d
 qp_basis_clean
 qp_create_ezfio_from_xyz
-qp_edit
 qp_print
 qp_run
 qp_set_ddci
 qp_set_mo_class
-Input_determinants.ml
-Input_hartree_fock.ml
-Input_integrals_bielec.ml
-Input_perturbation.ml
-Input_properties.ml
 Input_pseudo.ml
+Input_integrals_bielec.ml
+Input_hartree_fock.ml
+Input_perturbation.ml
+Input_determinants.ml
+Input_properties.ml
 qp_edit.ml
 qp_edit
 qp_edit.native
diff --git a/scripts/compilation/qp_create_ninja.py b/scripts/compilation/qp_create_ninja.py
index cd0e3d8f..7e8680fb 100755
--- a/scripts/compilation/qp_create_ninja.py
+++ b/scripts/compilation/qp_create_ninja.py
@@ -48,9 +48,7 @@ header = r"""#
 # \_| | (_) |_) (_| |   \/ (_| |  | (_| |_) | (/_ _>
 #
 
-QP_ROOT = os.environ['QP_ROOT']
-QP_ROOT_SRC = join(QP_ROOT, 'src')
-QP_ROOT_EZFIO = join(QP_ROOT, 'install', 'EZFIO')
+from qp_path import QP_ROOT, QP_SRC, QP_EZFIO
 
 EZFIO_LIB = join(QP_ROOT, "lib", "libezfio.a")
 ROOT_BUILD_NINJA = join(QP_ROOT, "config", "build.ninja")
@@ -105,13 +103,13 @@ def dict_module_genelogy_path(d_module_genelogy):
     """
     d = dict()
     for module_rel, l_children_rel in d_module_genelogy.iteritems():
-        module_abs = real_join(QP_ROOT_SRC, module_rel)
+        module_abs = real_join(QP_SRC, module_rel)
 
         p = Path(module_abs, module_rel)
         try:
-            d[p] = Path(real_join(QP_ROOT_SRC, l_children_rel), l_children_rel)
+            d[p] = Path(real_join(QP_SRC, l_children_rel), l_children_rel)
         except:
-            d[p] = [Path(real_join(QP_ROOT_SRC, children), children)
+            d[p] = [Path(real_join(QP_SRC, children), children)
                     for children in l_children_rel]
 
     return d
@@ -129,8 +127,8 @@ def get_l_module_with_ezfio_cfg():
     from os import listdir
     from os.path import isfile
 
-    return [real_join(QP_ROOT_SRC, m) for m in listdir(QP_ROOT_SRC)
-            if isfile(real_join(QP_ROOT_SRC, m, "EZFIO.cfg"))]
+    return [real_join(QP_SRC, m) for m in listdir(QP_SRC)
+            if isfile(real_join(QP_SRC, m, "EZFIO.cfg"))]
 
 
 def get_l_ezfio_config():
@@ -140,13 +138,13 @@ def get_l_ezfio_config():
 
     l = []
 
-    cmd = "{0}/*/*.ezfio_config".format(QP_ROOT_SRC)
+    cmd = "{0}/*/*.ezfio_config".format(QP_SRC)
     for path_in_module in glob.glob(cmd):
 
         real_path = real_join(path_in_module)
 
         name_lower = os.path.split(real_path)[1].lower()
-        path_in_ezfio = join(QP_ROOT_EZFIO, "config", name_lower)
+        path_in_ezfio = join(QP_EZFIO, "config", name_lower)
         l.append(EZ_config_path(real_path, path_in_ezfio))
 
     return l
@@ -177,7 +175,7 @@ def get_children_of_ezfio_cfg(l_module_with_ezfio_cfg):
     """
     From a module list of ezfio_cfg return all the stuff create by him
     """
-    config_folder = join(QP_ROOT_EZFIO, "config")
+    config_folder = join(QP_EZFIO, "config")
 
     l_util = dict()
 
@@ -254,7 +252,7 @@ def ninja_ezfio_rule():
               for flag in ["FC", "FCFLAGS", "IRPF90"]]
 
     install_lib_ezfio = join(QP_ROOT, 'install', 'EZFIO', "lib", "libezfio.a")
-    l_cmd = ["cd {0}".format(QP_ROOT_EZFIO)] + l_flag
+    l_cmd = ["cd {0}".format(QP_EZFIO)] + l_flag
     l_cmd += ["ninja && ln -f {0} {1}".format(install_lib_ezfio, EZFIO_LIB)]
 
     l_string = ["rule build_ezfio",
@@ -288,7 +286,7 @@ def get_source_destination(path_module, l_needed_molule):
     Return a list of Sym_link = namedtuple('Sym_link', ['source', 'destination'])
     for a module
     """
-    return [Sym_link(m.abs, join(QP_ROOT_SRC, path_module.rel, m.rel))
+    return [Sym_link(m.abs, join(QP_SRC, path_module.rel, m.rel))
             for m in l_needed_molule]
 
 
@@ -560,7 +558,7 @@ def get_dict_binaries(l_module, mode="production"):
 
                 l_binaries = []
                 for binaries in d_binaries[module]:
-                    p_abs = real_join(QP_ROOT_SRC, root_module.rel)
+                    p_abs = real_join(QP_SRC, root_module.rel)
                     p_abs = join(p_abs, module.rel, binaries.rel)
                     p_rel = binaries.rel
                     p = Path(p_abs, p_rel)
@@ -719,7 +717,7 @@ def create_build_ninja_global():
                  ""]
 
     l_string += ["rule make_clean",
-                 "  command = cd {0} ; clean_modules.sh *".format(QP_ROOT_SRC),
+                 "  command = cd {0} ; clean_modules.sh *".format(QP_SRC),
                  "  description = Cleaning all modules", ""]
 
     l_string += ["build dummy_target: update_build_ninja_root",
diff --git a/scripts/ezfio_interface/ei_handler.py b/scripts/ezfio_interface/ei_handler.py
index 7e7482e8..9645c69c 100755
--- a/scripts/ezfio_interface/ei_handler.py
+++ b/scripts/ezfio_interface/ei_handler.py
@@ -68,10 +68,12 @@ from collections import namedtuple
 
 from decorator import cache
 
-
 from os import listdir
 from os.path import isdir, join, exists
 
+
+from qp_path import QP_ROOT, QP_SRC, QP_OCAML, QP_EZFIO
+
 Type = namedtuple('Type', 'fancy ocaml fortran')
 
 
@@ -97,10 +99,6 @@ def get_type_dict():
     For example fancy_type['Ndet'].fortran = interger
                                   .ocaml   = int
     """
-    # ~#~#~#~#~ #
-    # P i c l e #
-    # ~#~#~#~#~ #
-    qpackage_root = os.environ['QP_ROOT']
 
     # ~#~#~#~ #
     # I n i t #
@@ -138,7 +136,8 @@ def get_type_dict():
                         "string": "character*32"}
 
     # Read and parse qptype generate
-    src = qpackage_root + "/ocaml/qptypes_generator.ml"
+    src = join(QP_OCAML, "qptypes_generator.ml")
+
     with open(src, "r") as f:
         r = f.read()
 
@@ -455,7 +454,7 @@ def save_ezfio_config(module_lower, str_ezfio_config):
     "$QP_ROOT/EZFIO/{0}.ezfio_interface_config".format(module_lower)
     """
     name = "{0}.ezfio_interface_config".format(module_lower)
-    path = os.path.join(os.environ['QP_EZFIO'], "config", name)
+    path = os.path.join(QP_EZFIO, "config", name)
 
     with open(path, "w+") as f:
         f.write(str_ezfio_config)
@@ -473,7 +472,7 @@ def save_ezfio_default(module_lower, str_ezfio_default):
     """
 
     root_ezfio_default = "{0}/data/ezfio_defaults/".format(
-        os.environ['QP_ROOT'])
+        QP_ROOT)
     path = "{0}/{1}.ezfio_interface_default".format(root_ezfio_default,
                                                     module_lower)
     with open(path, "w+") as f:
@@ -501,7 +500,6 @@ def create_ocaml_input(dict_ezfio_cfg, module_lower):
     if not l_ezfio_name:
         raise ValueError
 
-
     e_glob = EZFIO_ocaml(l_ezfio_name=l_ezfio_name,
                          l_type=l_type,
                          l_doc=l_doc)
@@ -578,11 +576,12 @@ def create_ocaml_input(dict_ezfio_cfg, module_lower):
 def save_ocaml_input(module_lower, str_ocaml_input):
     """
     Write the str_ocaml_input in
-    $QP_ROOT/ocaml/Input_{0}.ml".format(module_lower)
+    qp_path.QP_OCAML/Input_{0}.ml".format(module_lower)
     """
 
-    path = "{0}/ocaml/Input_{1}.ml".format(os.environ['QP_ROOT'],
-                                           module_lower)
+    name = "Input_{0}.ml".format(module_lower)
+
+    path = join(QP_OCAML, name)
 
     with open(path, "w+") as f:
         f.write(str_ocaml_input)
@@ -594,17 +593,11 @@ def get_l_module_with_auto_generate_ocaml_lower():
         (NB `search` in all the ligne and `match` only in one)
     """
 
-    # ~#~#~#~ #
-    # I n i t #
-    # ~#~#~#~ #
-
-    mypath = "{0}/src".format(os.environ['QP_ROOT'])
-
     # ~#~#~#~#~#~#~#~ #
     # L _ f o l d e r #
     # ~#~#~#~#~#~#~#~ #
 
-    l_folder = [f for f in listdir(mypath) if isdir(join(mypath, f))]
+    l_folder = [f for f in listdir(QP_SRC) if isdir(join(QP_SRC, f))]
 
     # ~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
     # L _ m o d u l e _ l o w e r #
@@ -615,7 +608,7 @@ def get_l_module_with_auto_generate_ocaml_lower():
     p = re.compile(ur'interface:\s+input')
 
     for f in l_folder:
-        path = "{0}/{1}/EZFIO.cfg".format(mypath, f)
+        path = "{0}/{1}/EZFIO.cfg".format(QP_SRC, f)
         if exists(path):
             with open(path, 'r') as file_:
                 if p.search(file_.read()):
@@ -639,8 +632,7 @@ def create_ocaml_input_global(l_module_with_auto_generate_ocaml_lower):
 
     from ezfio_generate_ocaml import EZFIO_ocaml
 
-    qpackage_root = os.environ['QP_ROOT']
-    path = qpackage_root + "/scripts/ezfio_interface/qp_edit_template"
+    path = QP_ROOT + "/scripts/ezfio_interface/qp_edit_template"
 
     with open(path, "r") as f:
         template_raw = f.read()
@@ -661,10 +653,11 @@ def create_ocaml_input_global(l_module_with_auto_generate_ocaml_lower):
 def save_ocaml_input_auto(str_ocaml_input_global):
     """
     Write the str_ocaml_input in
-    $QP_ROOT/ocaml/Input_auto_generated.ml
+    qp_path.QP_OCAML/Input_auto_generated.ml
     """
 
-    path = "{0}/ocaml/Input_auto_generated.ml".format(os.environ['QP_ROOT'])
+    name = "Input_auto_generated.ml"
+    path = join(QP_OCAML, name)
 
     with open(path, "w+") as f:
         f.write(str_ocaml_input_global)
@@ -673,10 +666,11 @@ def save_ocaml_input_auto(str_ocaml_input_global):
 def save_ocaml_qp_edit(str_ocaml_qp_edit):
     """
     Write the str_ocaml_qp_edit in
-    $QP_ROOT/ocaml/qp_edit.ml
+    qp_path.QP_OCAML/qp_edit.ml
     """
 
-    path = "{0}/ocaml/qp_edit.ml".format(os.environ['QP_ROOT'])
+    name = "qp_edit.ml"
+    path = join(QP_OCAML, name)
 
     with open(path, "w+") as f:
         f.write(str_ocaml_qp_edit)
@@ -771,14 +765,12 @@ if __name__ == "__main__":
     #  G e t _ l _ d i c t _ e z f i o _ c f g #
     # ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
 
-    qpackage_root_src = join(os.environ['QP_ROOT'], "src")
-
     l_module_with_ezfio = []
 
     Module = namedtuple('Module', 'path lower')
 
     for f in l_module:
-        path = join(qpackage_root_src, f, "EZFIO.cfg")
+        path = join(QP_SRC, f, "EZFIO.cfg")
         if exists(path):
             l_module_with_ezfio.append(Module(path, f.lower()))
 
diff --git a/scripts/utility/qp_path.py b/scripts/utility/qp_path.py
index 87e1ec80..39058557 100644
--- a/scripts/utility/qp_path.py
+++ b/scripts/utility/qp_path.py
@@ -2,11 +2,14 @@
 # -*- coding: utf-8 -*-
 
 import os
+import sys
 
 try:
-    qp_root = os.environ['QP_ROOT']
+    QP_ROOT = os.environ['QP_ROOT']
 except:
     print "source quantum_package.rc"
     sys.exit(1)
 else:
-    qp_root_src = os.path.join(qp_root, "src")
+    QP_SRC = os.path.join(QP_ROOT, "src")
+    QP_EZFIO = os.path.join(QP_ROOT, "install", "EZFIO")
+    QP_OCAML = os.path.join(QP_ROOT, "ocaml")

From 1b3a15c7942489d089ca131fbdd0e76a83b022c1 Mon Sep 17 00:00:00 2001
From: Thomas Applencourt <t.applencourt@gmail.com>
Date: Thu, 18 Jun 2015 11:20:52 +0200
Subject: [PATCH 08/19] Fix create_exetuables to flow symlink

---
 scripts/module/create_executables_list.sh | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/scripts/module/create_executables_list.sh b/scripts/module/create_executables_list.sh
index 2f530379..cf5c98ec 100755
--- a/scripts/module/create_executables_list.sh
+++ b/scripts/module/create_executables_list.sh
@@ -11,7 +11,7 @@ fi
 
 cd ${QP_ROOT}/data
 rm -f executables
-EXES=$(find ${QP_ROOT}/src -perm /u+x -type f | grep -e "${QP_ROOT}/src/[^/]*/[^/]*$" |sort ) 
+EXES=$(find -L ${QP_ROOT}/src -executable -type f | grep -e "${QP_ROOT}/src/[^/]*/[^/]*$" |sort ) 
 
 for EXE in $EXES
 do

From 40b949f47ae7654b133bb0bb77085047cb1f4314 Mon Sep 17 00:00:00 2001
From: Thomas Applencourt <t.applencourt@gmail.com>
Date: Thu, 18 Jun 2015 12:08:28 +0200
Subject: [PATCH 09/19] Cleaning the test

---
 scripts/module/create_executables_list.sh |  5 -----
 testing_no_regression/unit_test.py        | 26 ++++++++++++++++-------
 2 files changed, 18 insertions(+), 13 deletions(-)

diff --git a/scripts/module/create_executables_list.sh b/scripts/module/create_executables_list.sh
index cf5c98ec..66e9ef2d 100755
--- a/scripts/module/create_executables_list.sh
+++ b/scripts/module/create_executables_list.sh
@@ -17,8 +17,3 @@ for EXE in $EXES
 do
    printf "%-30s %s\n" $(basename $EXE) $EXE | sed "s|${QP_ROOT}|\$QP_ROOT|g" >> executables 
 done
-
-
-
-
-
diff --git a/testing_no_regression/unit_test.py b/testing_no_regression/unit_test.py
index aedc19fc..fda06256 100755
--- a/testing_no_regression/unit_test.py
+++ b/testing_no_regression/unit_test.py
@@ -183,12 +183,12 @@ def run_hf(geo, basis, mult=1, pseudo=False, remove_after_sucess=True):
     # ~#~#~#~#~#~#~#~#~#~#~#~#~ #
     # S e t _ p a r a m e t e r #
     # ~#~#~#~#~#~#~#~#~#~#~#~#~ #
-    ezfio.bielec_integrals_direct = False
-    ezfio.bielec_integrals_threshold_ao = 1.e-15
-    ezfio.bielec_integrals_disk_access_ao_integrals = "None"
+    ezfio.integrals_bielec_direct = False
+    ezfio.integrals_bielec_threshold_ao = 1.e-15
+    ezfio.integrals_bielec_disk_access_ao_integrals = "None"
 
-    ezfio.bielec_integrals_threshold_mo = 1.e-15
-    ezfio.bielec_integrals_disk_access_mo_integrals = "None"
+    ezfio.integrals_bielec_threshold_mo = 1.e-15
+    ezfio.integrals_bielec_disk_access_mo_integrals = "None"
 
     ezfio.hartree_fock_mo_guess_type = "Huckel"
     ezfio.hartree_fock_thresh_scf = 1.e-10
@@ -200,6 +200,7 @@ def run_hf(geo, basis, mult=1, pseudo=False, remove_after_sucess=True):
     # R u n #
     # ~#~#~ #
 
+#    cmd = "{0}/Hartree_Fock/SCF {1}.ezfio/".format(QP_src,geo)
     cmd = "qp_run SCF {0}.ezfio/".format(geo)
     subprocess.check_call([cmd], shell=True)
 
@@ -252,14 +253,23 @@ def run_full_ci_10k_pt2_end(geo, basis, pseudo):
     # S e t _ p a r a m e t e r #
     # ~#~#~#~#~#~#~#~#~#~#~#~#~ #
 
-    ezfio.full_ci_do_pt2_end = True
-    ezfio.full_ci_n_det_max_fci = 10000
-    ezfio.full_ci_pt2_max = 1.e-8
+    ezfio.determinants_n_det_max = 10000
+    ezfio.determinants_n_det_max_jacobi = 10000
+    ezfio.determinants_n_states = 1
+    ezfio.determinants_read_wf = 1
+    ezfio.determinants_s2_eig = False
+
+    ezfio.determinants_threshold_generators = 0.99
+    ezfio.determinants_threshold_selectors = 0.999
+
+    ezfio.perturbation_do_pt2_end = True
+    ezfio.perturbation_pt2_max = 1.e-4
 
     # ~#~#~ #
     # R u n #
     # ~#~#~ #
 
+#    cmd = "{0}/Full_CI/full_ci {1}.ezfio/".format(QP_src,geo)
     cmd = "qp_run full_ci {0}.ezfio/".format(geo)
     subprocess.check_call([cmd], shell=True)
 

From 3a0f55d4d0548382e5db9e174a80f94efe8f2f08 Mon Sep 17 00:00:00 2001
From: Thomas Applencourt <t.applencourt@gmail.com>
Date: Thu, 18 Jun 2015 13:51:27 +0200
Subject: [PATCH 10/19] Update README

---
 COMPILE_RUN.md |  38 -----------------
 INSTALL.md     |  85 --------------------------------------
 README.md      | 110 ++++++++++++++++++++++++++++++++++++++++++++++++-
 3 files changed, 108 insertions(+), 125 deletions(-)
 delete mode 100644 COMPILE_RUN.md
 delete mode 100644 INSTALL.md

diff --git a/COMPILE_RUN.md b/COMPILE_RUN.md
deleted file mode 100644
index 9b4263e7..00000000
--- a/COMPILE_RUN.md
+++ /dev/null
@@ -1,38 +0,0 @@
-# Compile
-
-We need to create the file which contains all the tree dependencies for the
-binaries.  It's not a Makefile, but a Ninja file (so don't type `make` is
-hopeless, type `ninja` instead).
-
-The script to create the dependency file (aka `build.ninja`) is
-`qp_create_ninja.py`.
-
-## What utilization of the code will you do?
-
-* If you only want the binaries (for production workflow) use the flag
-  `--production` in when calling this script. It's quicker 
-* Else if you are a developer and you want to be able to compile specific
-  modules use: `--development`. It will create for you the `build.ninja` in each
-  module
-
-## Compilation Flags
-
-You need to specify all the flags useful for the compilation:  like the
-optimization flags, the Lapack libary, etc.  ``$QP_ROOT/config`` contains
-``ifort.cfg`` and ``gfortran.cfg`` containing the compiler flags that will be
-used.  You can edit these files to modify the compiling options. 
-
-## Example to create the Ninja file
-
-`qp_create_ninja.py create --production $QP_ROOT/config/ifort.cfg`
-
-## Compiling
-
-Just type `ninja` if you are in `$QP_ROOT` (or `ninja -f $QP_ROOT/build.ninja`
-elsewhere). The compilation will take approximately 3 min.
-
-If you have set the `--developement` flag in a specific module you can go in
-the corresponding module directory and run `ninja` to build only this module.
-You can type `ninja all` in a module for compiling all the submodule
-
-Finally, go in `$QP_ROOT/ocaml` and type `make`
diff --git a/INSTALL.md b/INSTALL.md
deleted file mode 100644
index 22d52e39..00000000
--- a/INSTALL.md
+++ /dev/null
@@ -1,85 +0,0 @@
-# Installation
-
-## Requirements
-
-* curl
-* m4
-* GNU make
-* Fortran compiler (ifort or gfortran are tested)
-* Python >= 2.6
-* Bash
-* Patch (for opam)
-
-## Optional
-
-* graphviz
-
-
-## Standard installation
-
-1) `./setup_environment.sh`
-
-This command will download and install all the requirements.
-Installing OCaml and the Core library may take somme time
-(up to 20min on an old machine).
-
-2) `source quantum_package.rc`
-
-This file contains all the environement variables neeeded by the quantum package
-both to compile and run. This should also be done before running calculations.
-
-3) `cp ./src/Makefile.config.gfortran  ./src/Makefile.config`
-
-Create the ``Makefile.config`` which contains all the flags needed by the compiler.
-The is also an example for the Intel Compiler (`Makefile.config.ifort`).
-Edit this file and tune the flags as you want.
-
-4) `make build`
-
-It will compile all the executables and tools. 
-
-5) `make binary`
-
-Optional. It will build a `tar.gz` file containing everything needed to run the quantum package on a
-machine where you can't compile.
-
-
-## Installing behind a firewall
-
-1) Download `tsocks`:
-
-    wget http://sourceforge.net/projects/tsocks/files/latest/download
-    mv download tsocks.tar.gz
-
-2) Tranfer `tsocks.tar.gz` on the remote host
-
-3) Configure `tsocks` with the proper directory for the `tsocks.conf` file:
-
-    tar -zxvf tsocks.tar.gz
-    cd tsocks-*
-    ./configure --with-conf=${PWD}/tsocks.conf
-
-4) Create the `tsocks.conf` file with the following content:
-
-    server = 127.0.0.1
-    server_port = 10000
-
-5) Create the tsocks library:
-
-    make
-
-6) Add the `libtsocks.so` to the `LD_PRELOAD` environment variable:
-
-    export LD_PRELOAD="${PWD}/libtsocks.so.1.8"
-
-7) Create a custom curl command to set the tsocks option: open a file named
-   `curl`, which is accessible from your `PATH` environment variable before the
-   real `curl` command, and fill this file with:
-
-    #!/bin/bash
-    /usr/bin/curl --socks5 127.0.0.1:10000 $@
-
-8) Start a tsocks ssh tunnel:
-
-    ssh -fN -D 10000 user@external-server.com
-
diff --git a/README.md b/README.md
index a19896e7..708009ad 100644
--- a/README.md
+++ b/README.md
@@ -1,10 +1,116 @@
 Quantum package
 ===============
+
 [![Build Status](https://travis-ci.org/LCPQ/quantum_package.svg?branch=master)](https://travis-ci.org/LCPQ/quantum_package)
 
-[![Gitter](https://badges.gitter.im/Join Chat.svg)](https://gitter.im/LCPQ/quantum_package?utm_source=badge&utm_medium=badge&utm_campaign=pr-badge&utm_content=badge)
+[![Gitter](https://badges.gitter.im/Join%20Chat.svg)](https://gitter.im/LCPQ/quantum_package?utm_source=badge&utm_medium=badge&utm_campaign=pr-badge&utm_content=badge)
 
 
 Set of quantum chemistry programs and libraries.
 
-For more information, you can visit the [wiki of the project](http://github.com/LCPQ/quantum_package/wiki>), or the [Install](INSTALL.md) file.
+For more information, you can visit the [wiki of the project](http://github.com/LCPQ/quantum_package/wiki>), or bellow for the installation instruction.
+
+# Installation
+
+## Requirements
+* Fortran compiler (ifort or gfortran are tested)
+* Python >= 2.6
+* GNU make
+* Bash
+
+## Standard installation
+
+### 1) Configure
+
+    $ configure <config_file> (--production | --development)
+
+This command have to purpose :
+
+ - Download and install all the requirements.
+   Installing OCaml and the Core library may take somme time (up to 20min on an old machine).
+ - And create the file which contains all the tree dependencies for the binaries.  
+   It's not a Makefile, but a Ninja file (so don't type `make` is hopeless, type `ninja` instead)
+
+####Compilation Flags (`<config_file>`)
+
+`<config_file>` is the path to the file who contain all the flags useful for the compilation:  like the optimization flags, the Lapack libary, etc.  We have two default configure file in  ``$QP_ROOT/config`` : ``ifort.cfg`` and ``gfortran.cfg``.  You can edit these files to modify the compiling options. 
+
+#### What utilization of the code will you do?
+
+* If you only want the binaries (for production workflow) use the flag
+  `--production` in when calling this script. It's quicker 
+* Else if you are a developer and you want to be able to compile specific modules use: `--development`. It will create for you the `build.ninja` in each module
+
+### 2) Set environment variable
+ 
+    source quantum_package.rc
+This file contains all the environment variables needed by the quantum package both to compile and run. This should also be done before running calculations.
+
+### Optional) Add some new module
+
+      Usage: qp_install_module.py list (--installed|--avalaible-local|--avalaible-remote)
+       qp_install_module.py install <name>...
+       qp_install_module.py create -n <name> [<children_module>...]
+       qp_install_module.py download -n <name> [<path_folder>...]
+
+ For exemple you can type :
+`qp_install_module.py install Full_CI`
+
+### 3) Compiling the fortran
+
+    ninja 
+Just type `ninja` if you are in `$QP_ROOT` (or `ninja -f $QP_ROOT/build.ninja`
+elsewhere). The compilation will take approximately 3 min.
+
+If you have set the `--developement` flag in a specific module you can go in
+the corresponding module directory and run `ninja` to build only this module.
+You can type `ninja all` in a module for compiling all the submodule
+
+
+### 4) Compiling the OCaml
+
+    cd ocaml ; make ; cd -
+
+### 5) Testing if all is ok
+
+    cd testing_no_regression ; ./unit_test.py
+
+## Installing behind a firewall !
+
+1) Download `tsocks`:
+
+    wget http://sourceforge.net/projects/tsocks/files/latest/download
+    mv download tsocks.tar.gz
+
+2) Tranfer `tsocks.tar.gz` on the remote host
+
+3) Configure `tsocks` with the proper directory for the `tsocks.conf` file:
+
+    tar -zxvf tsocks.tar.gz
+    cd tsocks-*
+    ./configure --with-conf=${PWD}/tsocks.conf
+
+4) Create the `tsocks.conf` file with the following content:
+
+    server = 127.0.0.1
+    server_port = 10000
+
+5) Create the tsocks library:
+
+    make
+
+6) Add the `libtsocks.so` to the `LD_PRELOAD` environment variable:
+
+    export LD_PRELOAD="${PWD}/libtsocks.so.1.8"
+
+7) Create a custom curl command to set the tsocks option: open a file named
+   `curl`, which is accessible from your `PATH` environment variable before the
+   real `curl` command, and fill this file with:
+
+    #!/bin/bash
+    /usr/bin/curl --socks5 127.0.0.1:10000 $@
+
+8) Start a tsocks ssh tunnel:
+
+    ssh -fN -D 10000 user@external-server.com
+

From 8ab03b407a3f2d3e6a72698bdcb9270568b6fbb5 Mon Sep 17 00:00:00 2001
From: Thomas Applencourt <t.applencourt@gmail.com>
Date: Thu, 18 Jun 2015 13:53:43 +0200
Subject: [PATCH 11/19] Update readme [ci skip]

---
 README.md | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/README.md b/README.md
index 708009ad..e9d369ac 100644
--- a/README.md
+++ b/README.md
@@ -22,7 +22,9 @@ For more information, you can visit the [wiki of the project](http://github.com/
 
 ### 1) Configure
 
-    $ configure <config_file> (--production | --development)
+    $ ./configure <config_file> (--production | --development)
+
+For example you can type `./configure config/gfortran.cfg --production`
 
 This command have to purpose :
 

From 0342bc009e6254c473dfc26fda94a12bfad9c547 Mon Sep 17 00:00:00 2001
From: Thomas Applencourt <t.applencourt@gmail.com>
Date: Thu, 18 Jun 2015 13:54:42 +0200
Subject: [PATCH 12/19] Nice readme [ci skip]

---
 README.md | 5 +++--
 1 file changed, 3 insertions(+), 2 deletions(-)

diff --git a/README.md b/README.md
index e9d369ac..c659f1f6 100644
--- a/README.md
+++ b/README.md
@@ -6,14 +6,15 @@ Quantum package
 [![Gitter](https://badges.gitter.im/Join%20Chat.svg)](https://gitter.im/LCPQ/quantum_package?utm_source=badge&utm_medium=badge&utm_campaign=pr-badge&utm_content=badge)
 
 
-Set of quantum chemistry programs and libraries.
+Set of quantum chemistry programs and libraries. 
+(under GNU GENERAL PUBLIC LICENSE v2)
 
 For more information, you can visit the [wiki of the project](http://github.com/LCPQ/quantum_package/wiki>), or bellow for the installation instruction.
 
 # Installation
 
 ## Requirements
-* Fortran compiler (ifort or gfortran are tested)
+* Fortran compiler (`ifort` and `gfortran` are tested)
 * Python >= 2.6
 * GNU make
 * Bash

From 93eafd009dc068b6c68d313b0149eea86280e3ea Mon Sep 17 00:00:00 2001
From: Thomas Applencourt <t.applencourt@gmail.com>
Date: Thu, 18 Jun 2015 15:01:04 +0200
Subject: [PATCH 13/19] Update the EZFIO.cfg with the new keyword

---
 ocaml/.gitignore                      |  2 ++
 plugins/CAS_SD/EZFIO.cfg              |  4 +--
 plugins/CISD_SC2_selected/EZFIO.cfg   |  4 +--
 plugins/DDCI_selected/EZFIO.cfg       |  2 +-
 plugins/Full_CI/EZFIO.cfg             |  4 +--
 plugins/Hartree_Fock/EZFIO.cfg        |  8 ++---
 plugins/MRCC/EZFIO.cfg                |  2 +-
 plugins/Perturbation/EZFIO.cfg        |  6 ++--
 plugins/Properties/EZFIO.cfg          |  2 +-
 scripts/ezfio_interface/ei_handler.py | 52 ++++++++++++++++++---------
 src/Determinants/EZFIO.cfg            | 40 ++++++++++-----------
 src/Integrals_Bielec/EZFIO.cfg        | 10 +++---
 src/Pseudo/EZFIO.cfg                  | 30 ++++++++--------
 13 files changed, 94 insertions(+), 72 deletions(-)

diff --git a/ocaml/.gitignore b/ocaml/.gitignore
index eea16a59..20613b5f 100644
--- a/ocaml/.gitignore
+++ b/ocaml/.gitignore
@@ -5,6 +5,7 @@ qptypes_generator.byte
 _build
 qp_basis_clean.native
 qp_create_ezfio_from_xyz.native
+qp_edit.native
 qp_print.native
 qp_run.native
 qp_set_ddci.native
@@ -32,6 +33,7 @@ test_molecule
 test_point3d
 qp_basis_clean
 qp_create_ezfio_from_xyz
+qp_edit
 qp_print
 qp_run
 qp_set_ddci
diff --git a/plugins/CAS_SD/EZFIO.cfg b/plugins/CAS_SD/EZFIO.cfg
index 6fb8c8a0..7425c8ba 100644
--- a/plugins/CAS_SD/EZFIO.cfg
+++ b/plugins/CAS_SD/EZFIO.cfg
@@ -1,10 +1,10 @@
 [energy]
 type: double precision
 doc: "Calculated CAS-SD energy"
-interface: output
+interface: ezfio
 
 [energy_pt2]
 type: double precision
 doc: "Calculated selected CAS-SD energy with PT2 correction"
-interface: output
+interface: ezfio
 
diff --git a/plugins/CISD_SC2_selected/EZFIO.cfg b/plugins/CISD_SC2_selected/EZFIO.cfg
index 3b49c52b..79e3e90c 100644
--- a/plugins/CISD_SC2_selected/EZFIO.cfg
+++ b/plugins/CISD_SC2_selected/EZFIO.cfg
@@ -1,10 +1,10 @@
 [energy]
 type: double precision
 doc: Calculated CISD_SC2 energy of ground_state
-interface: output
+interface: ezfio
 
 [energy_pt2]
 type: double precision
 doc: Calculated CISD_SC2 energy+pt2 of ground_state
-interface: output
+interface: ezfio
 
diff --git a/plugins/DDCI_selected/EZFIO.cfg b/plugins/DDCI_selected/EZFIO.cfg
index c9d53993..01a40af2 100644
--- a/plugins/DDCI_selected/EZFIO.cfg
+++ b/plugins/DDCI_selected/EZFIO.cfg
@@ -1,4 +1,4 @@
 [energy]
 type: double precision
 doc: "Calculated CAS-SD energy"
-interface: output
\ No newline at end of file
+interface: ezfio
\ No newline at end of file
diff --git a/plugins/Full_CI/EZFIO.cfg b/plugins/Full_CI/EZFIO.cfg
index 37f25eda..9a552cd0 100644
--- a/plugins/Full_CI/EZFIO.cfg
+++ b/plugins/Full_CI/EZFIO.cfg
@@ -1,10 +1,10 @@
 [energy]
 type: double precision
 doc: Calculated Selected FCI energy
-interface: output
+interface: ezfio
 
 [energy_pt2]
 type: double precision
 doc: Calculated FCI energy + PT2
-interface: output
+interface: ezfio
 
diff --git a/plugins/Hartree_Fock/EZFIO.cfg b/plugins/Hartree_Fock/EZFIO.cfg
index e2b0ea5a..c39c3483 100644
--- a/plugins/Hartree_Fock/EZFIO.cfg
+++ b/plugins/Hartree_Fock/EZFIO.cfg
@@ -1,22 +1,22 @@
 [thresh_scf]
 type: Threshold
 doc: Threshold on the convergence of the Hartree Fock energy
-interface: input
+interface: ezfio,provider,ocaml
 default: 1.e-10
 
 [n_it_scf_max]
 type: Strictly_positive_int
 doc: Maximum number of SCF iterations
-interface: input
+interface: ezfio,provider,ocaml
 default: 200
 
 [mo_guess_type]
 type: MO_guess
 doc: Initial MO guess. Can be [ Huckel | HCore ]
-interface: input
+interface: ezfio,provider,ocaml
 default: Huckel
 
 [energy]
 type: double precision
 doc: Calculated HF energy
-interface: output
+interface: ezfio
diff --git a/plugins/MRCC/EZFIO.cfg b/plugins/MRCC/EZFIO.cfg
index ff586985..789f30ef 100644
--- a/plugins/MRCC/EZFIO.cfg
+++ b/plugins/MRCC/EZFIO.cfg
@@ -1,4 +1,4 @@
 [energy]
 type: double precision
 doc: Calculated MRCC energy
-interface: output
\ No newline at end of file
+interface: ezfio
\ No newline at end of file
diff --git a/plugins/Perturbation/EZFIO.cfg b/plugins/Perturbation/EZFIO.cfg
index 28629104..ad26cfe5 100644
--- a/plugins/Perturbation/EZFIO.cfg
+++ b/plugins/Perturbation/EZFIO.cfg
@@ -1,19 +1,19 @@
 [do_pt2_end]
 type: logical
 doc: If true, compute the PT2 at the end of the selection
-interface: input
+interface: ezfio,provider,ocaml
 default: True
 
 [PT2_max]
 type: PT2_energy
 doc: The selection process stops when the largest PT2 (for all the state) is lower
      than pt2_max in absolute value
-interface: input
+interface: ezfio,provider,ocaml
 default: 0.0001
 
 [var_pt2_ratio]
 type: Normalized_float
 doc: The selection process stops when the energy ratio variational/(variational+PT2)
      is equal to var_pt2_ratio
-interface: input
+interface: ezfio,provider,ocaml
 default: 0.75
\ No newline at end of file
diff --git a/plugins/Properties/EZFIO.cfg b/plugins/Properties/EZFIO.cfg
index d230011d..02f42ad8 100644
--- a/plugins/Properties/EZFIO.cfg
+++ b/plugins/Properties/EZFIO.cfg
@@ -1,5 +1,5 @@
 [z_one_point]
 type: double precision
 doc: z point on which the integrated delta rho is calculated
-interface: input
+interface: ezfio,provider,ocaml
 default: 3.9
\ No newline at end of file
diff --git a/scripts/ezfio_interface/ei_handler.py b/scripts/ezfio_interface/ei_handler.py
index 9645c69c..08646688 100755
--- a/scripts/ezfio_interface/ei_handler.py
+++ b/scripts/ezfio_interface/ei_handler.py
@@ -35,8 +35,13 @@ Format specification :
     Type:{str}       | Is a fancy_type supported by the ocaml
     ezfio_name:{str} | Will be the name of the file for the ezfio
                        (optional by default is the name of the provider)
-    interface:{str}  | The provider is a imput or a output
-    default:{str}    | The default value if interface == input:
+    interface:{str}  | The provider is string sepeared by "," who can containt
+                        ezfio (if you only whant the ezfiolib)
+                        provider (if you want the provider)
+                        ocaml (if you want the ocaml gestion)
+                        So for example:
+                         interface: provider,ezfio,ocaml
+    default:{str}    | The default value if 'ocam' in interface:
     size:{str}       | the size information
                         (like 1 or =sum(ao_num) or (ao_num,3) )
 
@@ -46,13 +51,13 @@ Example of EZFIO.cfg:
 doc: Threshold on the convergence of the Hartree Fock energy
 type: Threshold
 default: 1.e-10
-interface: input
+interface: provider,ezfio,ocaml
 size: 1
 
 [energy]
 type: double precision
 doc: Calculated HF energy
-interface: output
+interface: ezfio
 ```
 """
 from docopt import docopt
@@ -201,7 +206,7 @@ def get_dict_config_file(module_obj):
     - ezfio_dir  : Will be the folder who containt the ezfio_name
         * /ezfio_dir/ezfio_name
         * equal to MODULE_lower name by default.
-    - interface  : The provider is a imput or a output
+    - interface  : The provider is lit of [provider,ezfio,ocaml]
     - default : The default value /!\ stored in a Type named type!
                    if interface == input
     - size : Is the string read in ezfio.cgf who containt the size information
@@ -211,7 +216,6 @@ def get_dict_config_file(module_obj):
     # I n i t #
     # ~#~#~#~ #
     d = defaultdict(dict)
-    l_info_required = ["doc", "interface"]
     l_info_optional = ["ezfio_dir", "ezfio_name", "size"]
 
     # ~#~#~#~#~#~#~#~#~#~#~ #
@@ -238,8 +242,13 @@ def get_dict_config_file(module_obj):
                      "ezfio_dir": module_obj.lower,
                      "size": "1"}
 
-        # Check if type if avalaible
-        type_ = config_file.get(section, "type")
+        # Check if type is avalaible
+        try:
+            type_ = config_file.get(section, "type")
+        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_)
             print ", ".join(sorted([i for i in type_dict]))
@@ -248,12 +257,23 @@ def get_dict_config_file(module_obj):
             d[pvd]["type"] = type_dict[type_]
 
         # Fill the dict with REQUIRED information
-        for option in l_info_required:
-            try:
-                d[pvd][option] = config_file.get(section, option)
-            except ConfigParser.NoOptionError:
-                error(option, pvd, module_obj.path)
+        try:
+            d[pvd]["doc"] = config_file.get(section, "doc")
+        except ConfigParser.NoOptionError:
+            error("doc", pvd, module_obj.path)
+            sys.exit(1)
+
+        try:
+            interface = map(str.lower, config_file.get(section, "interface").split(","))
+        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)
                 sys.exit(1)
+            else:
+                d[pvd]["interface"] = interface
 
         # Fill the dict with OPTIONAL information
         for option in l_info_optional:
@@ -264,7 +284,7 @@ def get_dict_config_file(module_obj):
                     d[pvd][option] = d_default[option]
 
         # If interface is input we need a default value information
-        if d[pvd]["interface"].lower() == "input":
+        if "ocaml" in d[pvd]["interface"]:
             try:
                 default_raw = config_file.get(section, "default")
             except ConfigParser.NoOptionError:
@@ -300,7 +320,7 @@ def create_ezfio_provider(dict_ezfio_cfg):
 
     ez_p = EZFIO_Provider()
     for provider_name, dict_info in dict_ezfio_cfg.iteritems():
-        if "input" in dict_info["interface"]:
+        if "provider" in dict_info["interface"]:
             ez_p.set_type(dict_info['type'].fortran)
             ez_p.set_name(provider_name)
             ez_p.set_doc(dict_info['doc'])
@@ -492,7 +512,7 @@ def create_ocaml_input(dict_ezfio_cfg, module_lower):
     l_doc = []
 
     for k, v in dict_ezfio_cfg.iteritems():
-        if v['interface'] == "input":
+        if "ocaml" in v['interface']:
             l_ezfio_name.append(v['ezfio_name'])
             l_type.append(v["type"])
             l_doc.append(v["doc"])
diff --git a/src/Determinants/EZFIO.cfg b/src/Determinants/EZFIO.cfg
index 4a2270c7..a124f030 100644
--- a/src/Determinants/EZFIO.cfg
+++ b/src/Determinants/EZFIO.cfg
@@ -1,112 +1,112 @@
 [N_det_max]
 type: Det_number_max
 doc: Max number of determinants in the wave function
-interface: input
+interface: ezfio,provider,ocaml
 default: 10000
 
 [N_det_max_property]
 type: Det_number_max
 doc: Max number of determinants in the wave function when you select for a given property
-interface: input
+interface: ezfio,provider,ocaml
 default: 10000
 
 [N_det_max_jacobi]
 type: Det_number_max
 doc: Maximum number of determinants diagonalized by Jacobi
-interface: input
+interface: ezfio,provider,ocaml
 default: 1000
 
 [N_states]
 type: States_number
 doc: Number of states to consider
-interface: input
+interface: ezfio,provider,ocaml
 default: 1
 
 [read_wf]
 type: logical
 doc: If true, read the wave function from the EZFIO file
-interface: input
+interface: ezfio,provider,ocaml
 default: False
 
 [only_single_double_dm]
 type: logical
 doc: If true, The One body DM is calculated with ignoring the Double<->Doubles extra diag elements
-interface: input
+interface: ezfio,provider,ocaml
 default: False
  
 [s2_eig]
 type: logical
 doc: Force the wave function to be an eigenfunction of S^2
-interface: input
+interface: ezfio,provider,ocaml
 default: False
 
 [threshold_generators]
 type: Threshold
 doc: Thresholds on generators (fraction of the norm) 
-interface: input
+interface: ezfio,provider,ocaml
 default: 0.99
 
 [threshold_selectors]
 type: Threshold
 doc: Thresholds on selectors (fraction of the norm) 
-interface: input
+interface: ezfio,provider,ocaml
 default:        0.999
 
 [n_states_diag]
 type: integer
 doc: n_states_diag
-interface: Ocaml
+interface: ezfio, provider
 
 [n_int]
-interface: OCaml
+interface: ezfio, provider
 doc: n_int
 type: N_int_number
 
 [bit_kind]
-interface: OCaml
+interface: ezfio, provider
 doc: bit_kind
 type: Bit_kind
 
 [mo_label]
-interface: OCaml
+interface: ezfio, provider
 doc: o_label
 type: character*(64)
 
 [n_det]
-interface: OCaml
+interface: ezfio, provider
 doc: n_det
 type: integer
 
 [psi_coef]
-interface: OCaml
+interface: ezfio, provider
 doc: psi_coef
 type: double precision 
 size: (determinants.n_det,determinants.n_states)
 
 [psi_det]
-interface: OCaml
+interface: ezfio, provider
 doc: psi_det
 type: integer*8
 size: (determinants.n_int*determinants.bit_kind/8,2,determinants.n_det)
 
 [det_num]
-interface: OCaml
+interface: ezfio, provider
 doc: det_num
 type: integer
 
 [det_occ]
-interface: OCaml
+interface: ezfio, provider
 doc: det_occ
 type: integer          
 size:  (electrons.elec_alpha_num,determinants.det_num,2)
 
 [det_coef]
-interface: OCaml
+interface: ezfio, provider
 doc: det_coef
 type: double precision 
 size:  (determinants.det_num)
 
 [expected_s2]
-interface: OCaml
+interface: ezfio, provider
 doc: expcted_s2
 type: double precision 
diff --git a/src/Integrals_Bielec/EZFIO.cfg b/src/Integrals_Bielec/EZFIO.cfg
index eaada232..3834b121 100644
--- a/src/Integrals_Bielec/EZFIO.cfg
+++ b/src/Integrals_Bielec/EZFIO.cfg
@@ -1,32 +1,32 @@
 [do_direct_integrals]
 type: logical
 doc: Compute integrals on the fly
-interface: input
+interface: ezfio,provider,ocaml
 default: False
 ezfio_name: direct
 
 [disk_access_mo_integrals]
 type: Disk_access
 doc: Read/Write MO integrals from/to disk [ Write | Read | None ] 
-interface: input
+interface: ezfio,provider,ocaml
 default: None
 
 [disk_access_ao_integrals]
 type: Disk_access
 doc: Read/Write AO integrals from/to disk [ Write | Read | None ] 
-interface: input
+interface: ezfio,provider,ocaml
 default: None
 
 [ao_integrals_threshold]
 type: Threshold
 doc: If |<pq|rs>| < ao_integrals_threshold then <pq|rs> is zero
-interface: input
+interface: ezfio,provider,ocaml
 default: 1.e-15
 ezfio_name: threshold_ao
 
 [mo_integrals_threshold]
 type: Threshold
 doc: If |<ij|kl>| < ao_integrals_threshold then <pq|rs> is zero
-interface: input
+interface: ezfio,provider,ocaml
 default: 1.e-15
 ezfio_name: threshold_mo
diff --git a/src/Pseudo/EZFIO.cfg b/src/Pseudo/EZFIO.cfg
index 9804c807..ae27bd7c 100644
--- a/src/Pseudo/EZFIO.cfg
+++ b/src/Pseudo/EZFIO.cfg
@@ -1,88 +1,88 @@
 [pseudo_klocmax]
 doc: test
 type:integer
-interface: input_without_default
+interface: ezfio,provider
 
 [pseudo_n_k]
 doc: test
 type: integer
-interface: input_without_default
+interface: ezfio,provider
 size: (nuclei.nucl_num,pseudo.pseudo_klocmax)
 
 [pseudo_v_k]
 doc: test
 type: double precision
-interface: input_without_default
+interface: ezfio,provider
 size:  (nuclei.nucl_num,pseudo.pseudo_klocmax)
 
 [pseudo_dz_k]
 doc: test
 type: double precision
-interface: input_without_default
+interface: ezfio,provider
 size:  (nuclei.nucl_num,pseudo.pseudo_klocmax)
 
 [pseudo_lmax]
 doc: test
 type:integer
-interface: input_without_default
+interface: ezfio,provider
 
 [pseudo_kmax]
 doc: test
 type:integer
-interface: input_without_default
+interface: ezfio,provider
 
 [pseudo_n_kl]
 doc: test
 type: integer
-interface: input_without_default
+interface: ezfio,provider
 size: (nuclei.nucl_num,pseudo.pseudo_kmax,0:pseudo.pseudo_lmax)
 
 [pseudo_v_kl]
 doc: test
 type: double precision
-interface: input_without_default
+interface: ezfio,provider
 size: (nuclei.nucl_num,pseudo.pseudo_kmax,0:pseudo.pseudo_lmax)
 
 [pseudo_dz_kl]
 doc: test
 type: double precision
-interface: input_without_default
+interface: ezfio,provider
 size: (nuclei.nucl_num,pseudo.pseudo_kmax,0:pseudo.pseudo_lmax)
 
 [do_pseudo]
 type: logical
 doc:  Using pseudo potential integral of not
-interface: input
+interface: ezfio,provider,ocaml
 default: False
 
 [pseudo_grid_size]
 type: integer
 doc: Nb of points of the QMC grid 
-interface: input
+interface: ezfio,provider,ocaml
 default: 1000
 
 [pseudo_grid_rmax]
 type: double precision
 doc: R_maxof the QMC grid 
-interface: input
+interface: ezfio,provider,ocaml
 default: 10.0
 
 [ao_pseudo_grid]
 type: double precision
 doc: QMC grid 
-interface: output
+interface: ezfio
 size: (ao_basis.ao_num,-pseudo.pseudo_lmax:pseudo.pseudo_lmax,0:pseudo.pseudo_lmax,nuclei.nucl_num,pseudo.pseudo_grid_size)
 
 [mo_pseudo_grid]
 type: double precision
 doc: QMC grid 
-interface: output
+interface: ezfio
 size: (ao_basis.ao_num,-pseudo.pseudo_lmax:pseudo.pseudo_lmax,0:pseudo.pseudo_lmax,nuclei.nucl_num,pseudo.pseudo_grid_size)
 
 [pseudo_matrix]
 type: double precision
 doc: QMC grid 
-interface: output
+interface: ezfio
 size: (aux_basis.aux_basis_num_sqrt,aux_basis.aux_basis_num_sqrt)
 
 

From d7c0b755aba244f3f8eea48e3afe066d461d0db7 Mon Sep 17 00:00:00 2001
From: Thomas Applencourt <t.applencourt@gmail.com>
Date: Fri, 19 Jun 2015 09:54:21 +0200
Subject: [PATCH 14/19] Try to debug travis

---
 testing_no_regression/unit_test.py | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/testing_no_regression/unit_test.py b/testing_no_regression/unit_test.py
index fda06256..e50a4235 100755
--- a/testing_no_regression/unit_test.py
+++ b/testing_no_regression/unit_test.py
@@ -350,6 +350,9 @@ def check_convert(path_out):
     cmd = "qp_run SCF {0}.ezfio".format(path_out)
     subprocess.check_call([cmd], shell=True)
 
+    cmd = "ls -R {0}.ezfio/".format(path_out)
+    subprocess.check_call([cmd], shell=True)
+
     # ~#~#~#~#~ #
     # C h e c k #
     # ~#~#~#~#~ #

From c6128f7a22635f155d26626e8144a82ffa36010d Mon Sep 17 00:00:00 2001
From: Thomas Applencourt <t.applencourt@gmail.com>
Date: Fri, 19 Jun 2015 10:32:19 +0200
Subject: [PATCH 15/19] Fix ei_handler ocaml_global

---
 scripts/ezfio_interface/ei_handler.py | 5 +++--
 testing_no_regression/unit_test.py    | 3 ---
 2 files changed, 3 insertions(+), 5 deletions(-)

diff --git a/scripts/ezfio_interface/ei_handler.py b/scripts/ezfio_interface/ei_handler.py
index 08646688..2cd91f6f 100755
--- a/scripts/ezfio_interface/ei_handler.py
+++ b/scripts/ezfio_interface/ei_handler.py
@@ -609,7 +609,7 @@ def save_ocaml_input(module_lower, str_ocaml_input):
 
 def get_l_module_with_auto_generate_ocaml_lower():
     """
-    Get all module who have EZFIO.cfg with input data
+    Get all module who have EZFIO.cfg with ocaml data
         (NB `search` in all the ligne and `match` only in one)
     """
 
@@ -625,7 +625,7 @@ def get_l_module_with_auto_generate_ocaml_lower():
 
     l_module_lower = []
     import re
-    p = re.compile(ur'interface:\s+input')
+    p = re.compile(ur'interface:.*ocaml')
 
     for f in l_folder:
         path = "{0}/{1}/EZFIO.cfg".format(QP_SRC, f)
@@ -763,6 +763,7 @@ if __name__ == "__main__":
         # ~#~#~#~# #
 
         l_module = get_l_module_with_auto_generate_ocaml_lower()
+        print l_module
 
         str_ocaml_qp_edit, str_ocaml_input_auto = create_ocaml_input_global(l_module)
         save_ocaml_input_auto(str_ocaml_input_auto)
diff --git a/testing_no_regression/unit_test.py b/testing_no_regression/unit_test.py
index e50a4235..fda06256 100755
--- a/testing_no_regression/unit_test.py
+++ b/testing_no_regression/unit_test.py
@@ -350,9 +350,6 @@ def check_convert(path_out):
     cmd = "qp_run SCF {0}.ezfio".format(path_out)
     subprocess.check_call([cmd], shell=True)
 
-    cmd = "ls -R {0}.ezfio/".format(path_out)
-    subprocess.check_call([cmd], shell=True)
-
     # ~#~#~#~#~ #
     # C h e c k #
     # ~#~#~#~#~ #

From a07312b077253fe1d010156a10967788f2283afb Mon Sep 17 00:00:00 2001
From: Thomas Applencourt <t.applencourt@gmail.com>
Date: Fri, 19 Jun 2015 18:58:36 +0200
Subject: [PATCH 16/19] Update doc

---
 README.md                             | 40 +++++++++++++
 scripts/ezfio_interface/ei_handler.py | 85 ++++++++++++---------------
 2 files changed, 77 insertions(+), 48 deletions(-)

diff --git a/README.md b/README.md
index c659f1f6..0710096f 100644
--- a/README.md
+++ b/README.md
@@ -117,3 +117,43 @@ You can type `ninja all` in a module for compiling all the submodule
 
     ssh -fN -D 10000 user@external-server.com
 
+# Note on EZFIO.cfg
+
+##Format specification :
+
+Required:
+    [<provider_name>]   The name of the provider in irp.f90 and in the EZFIO lib
+    doc:<str>           The plain text documentation
+    type:<str>          A Fancy_type supported by the ocaml.
+                            type `ei_handler.py get_supported_type` for a list
+    interface:<str>     The interface is list of string sepeared by ","  who can containt :
+                          - ezfio (if you only whant the ezfiolib)
+                          - provider (if you want the provider)
+                          - ocaml (if you want the ocaml gestion)
+Optional:
+    default: <str>      The default value needed,
+                            if 'ocaml' is in interface list.
+                           ! No list is allowed for now !
+    size: <str>         The size information.
+                            (by default is one)
+                            Example : 1, =sum(ao_num); (ao_num,3)
+    ezfio_name: <str>   The name for the EZFIO lib
+                             (by default is <provider_name>)
+    ezfio_dir: <str>    Will be the folder of EZFIO.
+                              (by default is <module_lower>)
+
+##Example of EZFIO.cfg:
+
+```
+[thresh_SCF]
+doc: Threshold on the convergence of the Hartree Fock energy
+type: Threshold
+default: 1.e-10
+interface: provider,ezfio,ocaml
+size: 1
+
+[energy]
+type: Strictly_negative_float
+doc: Calculated HF energy
+interface: ezfio
+```
\ No newline at end of file
diff --git a/scripts/ezfio_interface/ei_handler.py b/scripts/ezfio_interface/ei_handler.py
index 2cd91f6f..c92ac572 100755
--- a/scripts/ezfio_interface/ei_handler.py
+++ b/scripts/ezfio_interface/ei_handler.py
@@ -10,40 +10,44 @@ Usage:
                   [--ezfio_config]
                   [--ocaml]
                   [--ezfio_default]
+    ei_handler.py list_supported_type
     ei_handler.py ocaml_global
 
 By default all the option are executed.
 
 Options:
     -h --help
-    --irpf90           Create the `ezfio_interface.irpf90`
-                             which contains all the providers needed
-                             (aka all with the `interface: input` parameter)
-                             in `${pwd}`
-    --ezfio_config     Create the `${module_lower}_ezfio_interface_config` in
-                             `${QP_ROOT}/EZFIO/config/`
-                       This file is needed by *EZFIO* to create the `libezfio.so`
-    --ocaml            Create the `Input_module.lower.ml` for the *qp_edit*
-    --ezfio_default    Create the `${module_lower}_ezfio_interface_default` in
-                             `${QP_ROOT}/data/ezfio_defaults` needed by
-                             the ocaml
-    ocaml_global       Create the qp_edit
+    --irpf90        Create the `<module>/ezfio_interface.irpf90`
+                         which contains all the providers needed
+    --ezfio_config  Create the `<module_lower>_ezfio_interface_config` in
+                          `${QP_EZFIO}/config/`
+    --ocaml         Create all the stuff needed by *qp_edit*:
+                             -`Input_<module_lower>.ml` and
+                             - <module_lower>_ezfio_interface_default`
+    ocaml_global    Create the *qp_edit*
 
 Format specification :
-    [provider_name]  | the name of the provider in irp.f90
-    doc:{str}        | Is the doc
-    Type:{str}       | Is a fancy_type supported by the ocaml
-    ezfio_name:{str} | Will be the name of the file for the ezfio
-                       (optional by default is the name of the provider)
-    interface:{str}  | The provider is string sepeared by "," who can containt
-                        ezfio (if you only whant the ezfiolib)
-                        provider (if you want the provider)
-                        ocaml (if you want the ocaml gestion)
-                        So for example:
-                         interface: provider,ezfio,ocaml
-    default:{str}    | The default value if 'ocam' in interface:
-    size:{str}       | the size information
-                        (like 1 or =sum(ao_num) or (ao_num,3) )
+
+Required:
+    [<provider_name>]   The name of the provider in irp.f90 and in the EZFIO lib
+    doc:<str>           The plain text documentation
+    type:<str>          A Fancy_type supported by the ocaml.
+                            type `ei_handler.py get_supported_type` for a list
+    interface:<str>     The interface is list of string sepeared by ","  who can containt :
+                          - ezfio (if you only whant the ezfiolib)
+                          - provider (if you want the provider)
+                          - ocaml (if you want the ocaml gestion)
+Optional:
+    default: <str>      The default value needed,
+                            if 'ocaml' is in interface list.
+                           ! No list is allowed for now !
+    size: <str>         The size information.
+                            (by default is one)
+                            Example : 1, =sum(ao_num); (ao_num,3)
+    ezfio_name: <str>   The name for the EZFIO lib
+                             (by default is <provider_name>)
+    ezfio_dir: <str>    Will be the folder of EZFIO.
+                              (by default is <module_lower>)
 
 Example of EZFIO.cfg:
 ```
@@ -198,19 +202,6 @@ def get_dict_config_file(module_obj):
                                       size,
                                       interface,
                                       default}
-
-    - Type       : Is a Type named tuple who containt
-                    fortran and ocaml type
-    - doc        : Is the doc
-    - ezfio_name : Will be the name of the file
-    - ezfio_dir  : Will be the folder who containt the ezfio_name
-        * /ezfio_dir/ezfio_name
-        * equal to MODULE_lower name by default.
-    - interface  : The provider is lit of [provider,ezfio,ocaml]
-    - default : The default value /!\ stored in a Type named type!
-                   if interface == input
-    - size : Is the string read in ezfio.cgf who containt the size information
-         (like 1 or =sum(ao_num))
     """
     # ~#~#~#~ #
     # I n i t #
@@ -730,9 +721,9 @@ def code_generation(arguments, dict_ezfio_cfg, m):
         str_ezfio_config = create_ezfio_config(dict_ezfio_cfg)
         save_ezfio_config(module_lower, str_ezfio_config)
 
-    # ~#~#~#~#~#~#
-    # O c a m l #
-    # ~#~#~#~#~#~#
+    # ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
+    # O c a m l & e z f i o _ d e f a u l t #
+    # ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
     if do_all or arguments["--ocaml"]:
         try:
             str_ocaml_input = create_ocaml_input(dict_ezfio_cfg, module_lower)
@@ -741,20 +732,19 @@ def code_generation(arguments, dict_ezfio_cfg, m):
         else:
             save_ocaml_input(module_lower, str_ocaml_input)
 
-    # ~#~#~#~#~#~#~#~#~#~#~#~#~ #
-    # e z f i o _ d e f a u l t #
-    # ~#~#~#~#~#~#~#~#~#~#~#~#~ #
-    if do_all or arguments["--ezfio_default"]:
         str_ezfio_default = create_ezfio_default(dict_ezfio_cfg)
         save_ezfio_default(module_lower, str_ezfio_default)
 
-
 if __name__ == "__main__":
     arguments = docopt(__doc__)
     # ___
     #  |  ._  o _|_
     # _|_ | | |  |_
     #
+    if arguments["list_supported_type"]:
+        for i in get_type_dict():
+            print i
+        sys.exit(0)
 
     if arguments["ocaml_global"]:
 
@@ -763,7 +753,6 @@ if __name__ == "__main__":
         # ~#~#~#~# #
 
         l_module = get_l_module_with_auto_generate_ocaml_lower()
-        print l_module
 
         str_ocaml_qp_edit, str_ocaml_input_auto = create_ocaml_input_global(l_module)
         save_ocaml_input_auto(str_ocaml_input_auto)

From a2966d2999ec9472c27ce3311867e755e5da270b Mon Sep 17 00:00:00 2001
From: Thomas Applencourt <t.applencourt@gmail.com>
Date: Fri, 19 Jun 2015 18:58:58 +0200
Subject: [PATCH 17/19] Update doc

---
 README.md | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/README.md b/README.md
index 0710096f..217ff776 100644
--- a/README.md
+++ b/README.md
@@ -121,6 +121,7 @@ You can type `ninja all` in a module for compiling all the submodule
 
 ##Format specification :
 
+```
 Required:
     [<provider_name>]   The name of the provider in irp.f90 and in the EZFIO lib
     doc:<str>           The plain text documentation
@@ -141,6 +142,7 @@ Optional:
                              (by default is <provider_name>)
     ezfio_dir: <str>    Will be the folder of EZFIO.
                               (by default is <module_lower>)
+```
 
 ##Example of EZFIO.cfg:
 

From 5d5c93ff788026f918c33a022f2565de308afa90 Mon Sep 17 00:00:00 2001
From: Thomas Applencourt <t.applencourt@gmail.com>
Date: Fri, 19 Jun 2015 19:13:35 +0200
Subject: [PATCH 18/19] Try Travis cache

---
 .travis.yml                      | 14 +++++++++-----
 scripts/module/module_handler.py | 11 +++++++++--
 2 files changed, 18 insertions(+), 7 deletions(-)

diff --git a/.travis.yml b/.travis.yml
index 2ec605ab..6a1f69a6 100644
--- a/.travis.yml
+++ b/.travis.yml
@@ -1,13 +1,17 @@
-sudo: true
+sudo: false
+
+cache:
+  directories:
+  - $HOME/.opam/
 
 language: python
 python:
     - "2.6"
 
-before_script:
-  - sudo apt-get update -q
-  - sudo apt-get install gfortran liblapack-dev gcc
-  - sudo apt-get install graphviz
+#before_script:
+#  - sudo apt-get update -q
+#  - sudo apt-get install gfortran liblapack-dev gcc
+#  - sudo apt-get install graphviz
 
 script: 
   - ./configure  --production ./config/gfortran.cfg
diff --git a/scripts/module/module_handler.py b/scripts/module/module_handler.py
index 5bd8310e..d0bcca00 100755
--- a/scripts/module/module_handler.py
+++ b/scripts/module/module_handler.py
@@ -175,8 +175,16 @@ class ModuleHandler():
                     draw_module_edge(children, d_ref[children])
                 all_ready_done.append(module)
 
+        path = '{0}.png'.format("tree_dependency")
+
         # Init
-        graph = pydot.Dot(graph_type='digraph')
+        try:
+            graph = pydot.Dot(graph_type='digraph')
+        except:
+            with open(path, 'a'):
+                os.utime(path, None)
+            return
+
         d_ref = self.dict_child
 
         # Create all the edge
@@ -186,7 +194,6 @@ class ModuleHandler():
             draw_module_edge(module, d_ref[module])
 
         # Save
-        path = '{0}.png'.format("tree_dependency")
         graph.write_png(path)
 
 

From 623167cf9cc74ac00148c486df22df81dd14ed9b Mon Sep 17 00:00:00 2001
From: Thomas Applencourt <t.applencourt@gmail.com>
Date: Fri, 19 Jun 2015 19:26:50 +0200
Subject: [PATCH 19/19] Canot use cache for now... =(

---
 .travis.yml | 18 +++++++++---------
 1 file changed, 9 insertions(+), 9 deletions(-)

diff --git a/.travis.yml b/.travis.yml
index 6a1f69a6..46e8057f 100644
--- a/.travis.yml
+++ b/.travis.yml
@@ -1,17 +1,17 @@
-sudo: false
-
-cache:
-  directories:
-  - $HOME/.opam/
+sudo: true
+#
+#cache:
+#  directories:
+#  - $HOME/.opam/
 
 language: python
 python:
     - "2.6"
 
-#before_script:
-#  - sudo apt-get update -q
-#  - sudo apt-get install gfortran liblapack-dev gcc
-#  - sudo apt-get install graphviz
+before_script:
+  - sudo apt-get update -q
+  - sudo apt-get install gfortran liblapack-dev gcc
+  - sudo apt-get install graphviz
 
 script: 
   - ./configure  --production ./config/gfortran.cfg