From 6ddbed870e99a20c13158bbb758b0f0b9b9d0749 Mon Sep 17 00:00:00 2001
From: TApplencourt <tapplencourt@gmail.com>
Date: Wed, 17 Feb 2016 21:34:17 +0100
Subject: [PATCH 01/24] Test travis

---
 .travis.yml | 1 +
 1 file changed, 1 insertion(+)

diff --git a/.travis.yml b/.travis.yml
index f451f1d6..cd302771 100644
--- a/.travis.yml
+++ b/.travis.yml
@@ -23,6 +23,7 @@ python:
     - "2.6"
 
 script: 
+  - cd tests ; bats bats/qp.bats
   - ./configure  --production ./config/gfortran.cfg
   - source ./quantum_package.rc ; qp_module.py install Full_CI Hartree_Fock CAS_SD MRCC_CASSD
   - source ./quantum_package.rc ; ninja

From d562bc83cb3390ff0590f404ed30b70dcf082df9 Mon Sep 17 00:00:00 2001
From: TApplencourt <tapplencourt@gmail.com>
Date: Wed, 17 Feb 2016 21:35:33 +0100
Subject: [PATCH 02/24] Test travis

---
 .travis.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.travis.yml b/.travis.yml
index cd302771..5793478c 100644
--- a/.travis.yml
+++ b/.travis.yml
@@ -23,8 +23,8 @@ python:
     - "2.6"
 
 script: 
-  - cd tests ; bats bats/qp.bats
   - ./configure  --production ./config/gfortran.cfg
+  - source ./quantum_package.rc ; cd tests ; bats bats/qp.bats
   - source ./quantum_package.rc ; qp_module.py install Full_CI Hartree_Fock CAS_SD MRCC_CASSD
   - source ./quantum_package.rc ; ninja
   - source ./quantum_package.rc ; cd ocaml ; make ; cd -

From 6171d5c204796b15a1bab1f8f672962b66a485b7 Mon Sep 17 00:00:00 2001
From: TApplencourt <tapplencourt@gmail.com>
Date: Tue, 1 Mar 2016 15:41:41 +0100
Subject: [PATCH 03/24] Transform +/- -> 10

---
 .travis.yml                                   |  1 -
 ocaml/qp_edit.ml                              | 24 +++---
 ocaml/qp_print_basis.ml                       | 21 ++++-
 .../qmcpack/qp_convert_qmcpack_to_ezfio.py    | 76 ++++++++++---------
 scripts/compilation/qp_create_ninja.py        |  6 +-
 src/AO_Basis/aos.irp.f                        | 11 ++-
 src/Integrals_Bielec/ao_bi_integrals.irp.f    | 17 ++++-
 7 files changed, 100 insertions(+), 56 deletions(-)

diff --git a/.travis.yml b/.travis.yml
index 5793478c..f451f1d6 100644
--- a/.travis.yml
+++ b/.travis.yml
@@ -24,7 +24,6 @@ python:
 
 script: 
   - ./configure  --production ./config/gfortran.cfg
-  - source ./quantum_package.rc ; cd tests ; bats bats/qp.bats
   - source ./quantum_package.rc ; qp_module.py install Full_CI Hartree_Fock CAS_SD MRCC_CASSD
   - source ./quantum_package.rc ; ninja
   - source ./quantum_package.rc ; cd ocaml ; make ; cd -
diff --git a/ocaml/qp_edit.ml b/ocaml/qp_edit.ml
index a693aa2f..5b5ff95b 100644
--- a/ocaml/qp_edit.ml
+++ b/ocaml/qp_edit.ml
@@ -18,9 +18,9 @@ type keyword =
 | Mo_basis
 | Nuclei
 | Determinants
-| Integrals_bielec
-| Pseudo
 | Perturbation
+| Pseudo
+| Integrals_bielec
 | Properties
 | Hartree_fock
 ;;
@@ -33,9 +33,9 @@ let keyword_to_string = function
 | Mo_basis              -> "MO basis"
 | Nuclei                -> "Molecule"
 | Determinants -> "Determinants"
-| Integrals_bielec -> "Integrals_bielec"
-| Pseudo -> "Pseudo"
 | Perturbation -> "Perturbation"
+| Pseudo -> "Pseudo"
+| Integrals_bielec -> "Integrals_bielec"
 | Properties -> "Properties"
 | Hartree_fock -> "Hartree_fock"
 ;;
@@ -88,12 +88,12 @@ let get s =
            f Determinants_by_hand.(read, to_rst)
          | Determinants ->
            f Determinants.(read, to_rst)
-         | Integrals_bielec ->
-           f Integrals_bielec.(read, to_rst)
-         | Pseudo ->
-           f Pseudo.(read, to_rst)
          | Perturbation ->
            f Perturbation.(read, to_rst)
+         | Pseudo ->
+           f Pseudo.(read, to_rst)
+         | Integrals_bielec ->
+           f Integrals_bielec.(read, to_rst)
          | Properties ->
            f Properties.(read, to_rst)
          | Hartree_fock ->
@@ -136,9 +136,9 @@ let set str s =
       let open Input in
         match s with
         | Determinants -> write Determinants.(of_rst, write) s
-        | Integrals_bielec -> write Integrals_bielec.(of_rst, write) s
-        | Pseudo -> write Pseudo.(of_rst, write) s
         | Perturbation -> write Perturbation.(of_rst, write) s
+        | Pseudo -> write Pseudo.(of_rst, write) s
+        | Integrals_bielec -> write Integrals_bielec.(of_rst, write) s
         | Properties -> write Properties.(of_rst, write) s
         | Hartree_fock -> write Hartree_fock.(of_rst, write) s
         | Electrons        -> write Electrons.(of_rst, write) s
@@ -189,9 +189,9 @@ let run check_only ezfio_filename =
       Ao_basis;
       Electrons ;
       Determinants ; 
-      Integrals_bielec ; 
-      Pseudo ; 
       Perturbation ; 
+      Pseudo ; 
+      Integrals_bielec ; 
       Properties ; 
       Hartree_fock ; 
       Mo_basis;
diff --git a/ocaml/qp_print_basis.ml b/ocaml/qp_print_basis.ml
index 3a481c21..16a2f721 100644
--- a/ocaml/qp_print_basis.ml
+++ b/ocaml/qp_print_basis.ml
@@ -35,7 +35,26 @@ let mo () =
   |> print_endline
 
 
+let psi_det () =
+  let ezfio_filename =
+    Sys.argv.(1)
+  in
+  if (not (Sys.file_exists_exn ezfio_filename)) then
+    failwith "Error reading EZFIO file";
+  Ezfio.set_file ezfio_filename;
+  let psi_det =
+    match Input.Determinants_by_hand.read () with
+    | Some psi_det -> psi_det
+    | _ -> failwith "Error reading the mo set"
+  in
+  Input.Determinants_by_hand.to_rst psi_det 
+  |> Rst_string.to_string
+  |> print_endline
+
+
+
 let () = 
   basis ();
-  mo ()
+  mo ();
+  psi_det ();
 
diff --git a/plugins/qmcpack/qp_convert_qmcpack_to_ezfio.py b/plugins/qmcpack/qp_convert_qmcpack_to_ezfio.py
index 9349b9e2..35e00ce1 100755
--- a/plugins/qmcpack/qp_convert_qmcpack_to_ezfio.py
+++ b/plugins/qmcpack/qp_convert_qmcpack_to_ezfio.py
@@ -17,7 +17,7 @@ ezfio.set_file(ezfio_path)
 do_pseudo = ezfio.get_pseudo_do_pseudo()
 if do_pseudo:
     print "do_pseudo True"
-    zcore = ezfio.get_pseudo_nucl_charge_remove()
+    print "The charge of nucl will be decreasced for taking into acount the pseudo potentiel"
 else:
     print "do_pseudo False"
 
@@ -68,11 +68,7 @@ print "nucl_num", len(l_label)
 print "Atomic coord in Bohr"
 
 for i, t in enumerate(zip(l_label, l_charge, l_coord_str)):
-    try:
-        l = (t[0], t[1] + zcore[i], t[2])
-    except NameError:
-        l = t
-    print list_to_string(l)
+    print list_to_string(t)
 
 #
 # Call externet process to get the sysmetry
@@ -83,7 +79,8 @@ process = subprocess.Popen(
     stdout=subprocess.PIPE)
 out, err = process.communicate()
 
-basis_raw, sym_raw, _= out.split("\n\n\n")
+print len(out.split("\n\n\n"))
+basis_raw, sym_raw, _ , det_raw, _ = out.split("\n\n\n")
 
 #  _                 __        
 # |_)  _.  _ o  _   (_   _ _|_ 
@@ -175,6 +172,9 @@ def get_nb_permutation(str_):
 
 
 def order_l_l_sym(l_l_sym):
+
+    l_order_mo = [i for i,_ in enumerate(l_l_sym)]
+
     n = 1
     for i in range(len(l_l_sym)):
         if n != 1:
@@ -184,11 +184,11 @@ def order_l_l_sym(l_l_sym):
         l = l_l_sym[i]
         n = get_nb_permutation(l[2])
 
-        l_l_sym[i:i + n] = sorted(l_l_sym[i:i + n],
-                                  key=lambda x: x[2],
-                                  cmp=compare_gamess_style)
+        l_l_sym[i:i + n], l_order_mo[i:i+n] = zip(*sorted(zip(l_l_sym[i:i + n],l_order_mo[i:i+n]),
+                                              key=lambda x: x[0][2],
+                                              cmp=compare_gamess_style))
 
-    return l_l_sym
+    return l_l_sym, l_order_mo
 
 
 #==========================
@@ -197,8 +197,13 @@ def order_l_l_sym(l_l_sym):
 
 l_sym_without_header = sym_raw.split("\n")[3:-2]
 l_l_sym_raw = [i.split() for i in l_sym_without_header]
+print len(l_l_sym_raw)
+
 l_l_sym_expend_sym = expend_sym_l(l_l_sym_raw)
-l_l_sym_ordered = order_l_l_sym(l_l_sym_expend_sym)
+print len(l_l_sym_expend_sym)
+
+l_l_sym_ordered, l_order_mo = order_l_l_sym(l_l_sym_expend_sym)
+
 
 #========
 #MO COEF
@@ -305,8 +310,8 @@ if do_pseudo:
             if l_dump:
                 l_str.append(l_dump)
 
-        str_ = "PARAMETERS FOR {0} ON ATOM {1} WITH ZCORE {2} AND LMAX {3} ARE"
-        print str_.format(a, i + 1, int(zcore[i]), int(len(l_str) - 1))
+        str_ = "PARAMETERS FOR {0} ON ATOM {1} WITH ZCORE -1 AND LMAX {2} ARE"
+        print str_.format(a, i + 1, int(len(l_str) - 1))
 
         for i, l in enumerate(l_str):
             str_ = "FOR L= {0} COEFF N ZETA"
@@ -314,8 +319,7 @@ if do_pseudo:
             for ii, ll in enumerate(l):
                 print " ", ii + 1, ll
 
-    str_ = "THE ECP RUN REMOVES {0} CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS."
-    print str_.format(sum(zcore))
+    str_ = "THE ECP RUN REMOVES -1 CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS."
     print "END_PSEUDO"
 
 #  _         
@@ -329,31 +333,29 @@ print "mo_num", mo_num
 print "det_num", n_det
 print ""
 
-psi_det = ezfio.get_determinants_psi_det()
-psi_coef = ezfio.get_determinants_psi_coef()[0]
 
-for c, (l_det_bit_alpha, l_det_bit_beta) in zip(psi_coef, psi_det):
-    print c
 
-    bin_det = ""
-    for i,int_det in enumerate(l_det_bit_alpha):
-        bin_det_raw = "{0:b}".format(int_det)[::-1]
-        if mo_num - 64*(i+1) > 0:
-            bin_det += bin_det_raw + "0" * (64*(i+1) - len(bin_det_raw))
-        else:
-            bin_det += bin_det_raw + "0" * (mo_num-64*i - len(bin_det_raw))
+token = "Determinants ::"
+pos = det_raw.rfind(token) + len(token)
 
-    print bin_det
+d_rep={"+":"1","-":"0"}
 
-    bin_det = ""
-    for i,int_det in enumerate(l_det_bit_beta):
-        bin_det_raw = "{0:b}".format(int_det)[::-1]
-        if mo_num - 64*(i+1) > 0:
-            bin_det += bin_det_raw + "0" * (64*(i+1) - len(bin_det_raw))
-        else:
-            bin_det += bin_det_raw + "0" * (mo_num-64*i - len(bin_det_raw))
+det_without_header = det_raw[pos+2::]
 
-    print bin_det
-    print ""
+for line_raw in det_without_header.split("\n"):
+    line = line_raw
+
+    if line_raw:
+        try:
+            float(line)
+        except ValueError:
+            print line_raw.strip(), len(line_raw.strip())
+            print l_order_mo, len(l_order_mo)
+
+            line_order = [line_raw[i] for i in l_order_mo]
+            line= "".join([d_rep[x] if x in d_rep else x for x in line_order])
+
+    print line
 
 print "END_DET"
+
diff --git a/scripts/compilation/qp_create_ninja.py b/scripts/compilation/qp_create_ninja.py
index d089e76b..a742f7da 100755
--- a/scripts/compilation/qp_create_ninja.py
+++ b/scripts/compilation/qp_create_ninja.py
@@ -38,6 +38,7 @@ from qp_path import QP_ROOT, QP_SRC, QP_EZFIO
 LIB = "" # join(QP_ROOT, "lib", "rdtsc.o") 
 EZFIO_LIB = join(QP_ROOT, "lib", "libezfio_irp.a") 
 ZMQ_LIB   = join(QP_ROOT, "lib", "libf77zmq.a") + " "  + join(QP_ROOT, "lib", "libzmq.a") + " -lstdc++ -lrt"
+INT_LIB = "/home/razoa/libint/libint-2.1.0-beta2/lib/.libs/libint2.a"
 ROOT_BUILD_NINJA = join(QP_ROOT, "config", "build.ninja")
 
 header = r"""#
@@ -96,7 +97,8 @@ def ninja_create_env_variable(pwd_config_file):
         l_string.append(str_)
 
     lib_lapack = get_compilation_option(pwd_config_file, "LAPACK_LIB")
-    l_string.append("LIB = {0} {1} {2} {3}".format(LIB, lib_lapack, EZFIO_LIB, ZMQ_LIB))
+    str_lib = " ".join([LIB, lib_lapack, EZFIO_LIB, ZMQ_LIB, INT_LIB])
+    l_string.append("LIB = {0} ".format(str_lib))
 
     l_string.append("")
 
@@ -387,6 +389,8 @@ def get_l_file_for_module(path_module):
             l_src.append(f)
             obj = '{0}.o'.format(os.path.splitext(f)[0])
             l_obj.append(obj)
+        elif f.lower().endswith(".o"):
+             l_obj.append(join(path_module.abs, f))
         elif f == "EZFIO.cfg":
             l_depend.append(join(path_module.abs, "ezfio_interface.irp.f"))
 
diff --git a/src/AO_Basis/aos.irp.f b/src/AO_Basis/aos.irp.f
index 341d1453..04c90ca7 100644
--- a/src/AO_Basis/aos.irp.f
+++ b/src/AO_Basis/aos.irp.f
@@ -54,6 +54,13 @@ END_PROVIDER
       ao_coef_normalized(i,j) = ao_coef_normalized(i,j) * ao_coef_normalization_factor(i)
     enddo
   enddo
+
+!   do i=1,ao_num
+!   do j=1,ao_prim_num(i)
+!       ao_coef_normalized(i,j) = ao_coef(i,j)
+!    enddo
+!    enddo
+
 END_PROVIDER
 
  BEGIN_PROVIDER [ double precision, ao_coef_normalized_ordered, (ao_num_align,ao_prim_num_max) ]
@@ -72,8 +79,8 @@ END_PROVIDER
        d(j,1) = ao_expo(i,j)
        d(j,2) = ao_coef_normalized(i,j)
      enddo
-     call dsort(d(1,1),iorder,ao_prim_num(i))
-     call dset_order(d(1,2),iorder,ao_prim_num(i))
+!     call dsort(d(1,1),iorder,ao_prim_num(i))
+!     call dset_order(d(1,2),iorder,ao_prim_num(i))
      do j=1,ao_prim_num(i)
        ao_expo_ordered(i,j) = d(j,1)
        ao_coef_normalized_ordered(i,j) = d(j,2)
diff --git a/src/Integrals_Bielec/ao_bi_integrals.irp.f b/src/Integrals_Bielec/ao_bi_integrals.irp.f
index 07416e61..7586c8fd 100644
--- a/src/Integrals_Bielec/ao_bi_integrals.irp.f
+++ b/src/Integrals_Bielec/ao_bi_integrals.irp.f
@@ -4,6 +4,12 @@ double precision function ao_bielec_integral(i,j,k,l)
   !  integral of the AO basis <ik|jl> or (ij|kl)
   !     i(r1) j(r1) 1/r12 k(r2) l(r2)
   END_DOC
+ 
+ ! use libint_module
+ ! call init_libint(trim(ezfio_filename)//char(0))
+ ! ao_bielec_integral = ao_bielec_integral_libint(i,j,k,l)
+ ! return
+
   integer,intent(in)             :: i,j,k,l
   integer                        :: p,q,r,s
   double precision               :: I_center(3),J_center(3),K_center(3),L_center(3)
@@ -288,11 +294,18 @@ end
 subroutine compute_ao_bielec_integrals(j,k,l,sze,buffer_value)
   implicit none
   use map_module
-  
+  use  libint_module
+
   BEGIN_DOC
   ! Compute AO 1/r12 integrals for all i and fixed j,k,l
   END_DOC
-  
+
+!  include 'Utils/constants.include.F'
+!  integer, intent(in)            :: j,k,l,sze
+!  real(integral_kind), intent(out) :: buffer_value(sze)
+!
+!  call compute_ao_bielec_integrals_libint(j,k,l,sze,buffer_value)
+
   include 'Utils/constants.include.F'
   integer, intent(in)            :: j,k,l,sze
   real(integral_kind), intent(out) :: buffer_value(sze)

From ca49adfa896bf2cd41b77b6b181246766da80e3a Mon Sep 17 00:00:00 2001
From: TApplencourt <tapplencourt@gmail.com>
Date: Fri, 4 Mar 2016 18:29:59 +0100
Subject: [PATCH 04/24] First try of libint

---
 plugins/Hartree_Fock/debug_libinit.irp.f | 118 +++++++++++++++++++++++
 src/AO_Basis/aos.irp.f                   |  16 +--
 src/Integrals_Bielec/libint_module.f90   |  51 ++++++++++
 3 files changed, 174 insertions(+), 11 deletions(-)
 create mode 100644 plugins/Hartree_Fock/debug_libinit.irp.f
 create mode 100644 src/Integrals_Bielec/libint_module.f90

diff --git a/plugins/Hartree_Fock/debug_libinit.irp.f b/plugins/Hartree_Fock/debug_libinit.irp.f
new file mode 100644
index 00000000..44b6b8f7
--- /dev/null
+++ b/plugins/Hartree_Fock/debug_libinit.irp.f
@@ -0,0 +1,118 @@
+ program debug_libint
+   use libint_module
+
+   implicit none
+   double precision :: ao_bielec_integral
+
+   integer, allocatable :: s2bf(:)
+   double precision, allocatable :: buffer_int(:)
+
+   call init_libint(trim(ezfio_filename)//char(0))
+
+   integer :: nb_shell_f
+   nb_shell_f = get_nb_shell()
+
+   allocate(s2bf(2*nb_shell_f))
+   call map_shell_to_basis_function_interval(2*nb_shell_f,s2bf)
+
+   integer :: s1, s2,s3,s4
+   integer :: bf1,bf2,bf3,bf4
+   integer :: bf1_begin,bf2_begin,bf3_begin,bf4_begin
+   integer :: bf1_end,bf2_end,bf3_end,bf4_end
+   integer :: n1,n2,n3,n4
+   integer :: f1,f2,f3,f4,f1234
+
+   ! =================== !
+   ! Loop over the shell !
+   ! =================== !
+
+   do s1 = 1, nb_shell_f
+
+      print*, s1, "/", nb_shell_f
+
+      bf1_begin = s2bf(2*s1-1)
+      bf1_end = s2bf(2*s1)
+      n1 = 1 + bf1_end - bf1_begin
+   
+      do s2 = 1, nb_shell_f
+   
+         bf2_begin = s2bf(2*s2-1)
+         bf2_end = s2bf(2*s2)
+         n2 = 1 + bf2_end - bf2_begin
+   
+         do s3 = 1, nb_shell_f
+     
+            bf3_begin = s2bf(2*s3-1)
+            bf3_end = s2bf(2*s3)
+            n3 = 1 + bf3_end - bf3_begin
+   
+            do s4 = 1, nb_shell_f
+   
+               bf4_begin = s2bf(2*s4-1)
+               bf4_end = s2bf(2*s4)     
+               n4 = 1 + bf4_end - bf4_begin
+   
+               ! ========================== !
+               ! Compute the shell integral !
+               ! ========================== !
+               integer :: sze
+               sze = n1*n2*n3*n4
+               allocate(buffer_int(sze))
+               call compute_ao_bielec_integrals_shell(s1,s2,s3,s4,sze,buffer_int)
+   
+               ! ============================ !
+               ! Loop over the basis function !
+               ! ============================ !
+   
+               do bf1 = bf1_begin, bf1_end
+                  do bf2 = bf2_begin, bf2_end
+                     do bf3 = bf3_begin, bf3_end
+                        do bf4 = bf4_begin, bf4_end
+   
+                           f1 = bf1 - bf1_begin
+                           f2 = bf2 - bf2_begin
+                           f3 = bf3 - bf3_begin
+                           f4 = bf4 - bf4_begin
+                           
+                           !Get the integral from the buffer
+                           f1234 = f1*n2*n3*n4+f2*n3*n4+f3*n4+f4 + 1;
+                           
+                           !Compute the norm
+                           double precision:: coef1, coef2, coef3, coef4, norm
+   
+                           coef1 = ao_coef_normalization_factor(bf1)
+                           coef2 = ao_coef_normalization_factor(bf2)
+                           coef3 = ao_coef_normalization_factor(bf3)
+                           coef4 = ao_coef_normalization_factor(bf4)
+                           norm = coef1*coef2*coef3*coef4
+   
+                           double precision:: libint, ref
+   
+                           !Value of itegral bf1,bf2,bf3, bf4
+                           libint = buffer_int(f1234) * norm
+               
+                           !Verify with the manu's one
+!                           ref = ao_bielec_integral(bf1,bf2,bf3,bf4)
+!   
+!                           if ( (ABS(ABS(ref) - ABS(libint)).GE.1e-6) )  THEN
+!                              print*, bf1,bf2,bf3,bf4
+!                              print*, ref
+!                              print*, libint
+!                              call exit(1)
+!                           end if
+
+                         enddo
+                     enddo
+                  enddo
+               enddo
+           
+               !Deallocate the buffer_intergral for the shell
+               deallocate(buffer_int)
+
+            enddo
+         enddo
+      enddo
+   enddo
+   
+   call finalize_libint()
+ end debug_libint
diff --git a/src/AO_Basis/aos.irp.f b/src/AO_Basis/aos.irp.f
index 04c90ca7..793a7e2c 100644
--- a/src/AO_Basis/aos.irp.f
+++ b/src/AO_Basis/aos.irp.f
@@ -34,9 +34,9 @@ END_PROVIDER
   C_A(3) = 0.d0
   ao_coef_normalized = 0.d0
   do i=1,ao_num
-    powA(1) = ao_power(i,1)
-    powA(2) = ao_power(i,2)
-    powA(3) = ao_power(i,3)
+    powA(1) = ao_l(i)
+    powA(2) = 0
+    powA(3) = 0
     do j=1,ao_prim_num(i)
       call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,j),powA,powA,overlap_x,overlap_y,overlap_z,norm,nz)
       ao_coef_normalized(i,j) = ao_coef(i,j)/sqrt(norm)
@@ -55,12 +55,6 @@ END_PROVIDER
     enddo
   enddo
 
-!   do i=1,ao_num
-!   do j=1,ao_prim_num(i)
-!       ao_coef_normalized(i,j) = ao_coef(i,j)
-!    enddo
-!    enddo
-
 END_PROVIDER
 
  BEGIN_PROVIDER [ double precision, ao_coef_normalized_ordered, (ao_num_align,ao_prim_num_max) ]
@@ -79,8 +73,8 @@ END_PROVIDER
        d(j,1) = ao_expo(i,j)
        d(j,2) = ao_coef_normalized(i,j)
      enddo
-!     call dsort(d(1,1),iorder,ao_prim_num(i))
-!     call dset_order(d(1,2),iorder,ao_prim_num(i))
+     call dsort(d(1,1),iorder,ao_prim_num(i))
+     call dset_order(d(1,2),iorder,ao_prim_num(i))
      do j=1,ao_prim_num(i)
        ao_expo_ordered(i,j) = d(j,1)
        ao_coef_normalized_ordered(i,j) = d(j,2)
diff --git a/src/Integrals_Bielec/libint_module.f90 b/src/Integrals_Bielec/libint_module.f90
new file mode 100644
index 00000000..2cedf283
--- /dev/null
+++ b/src/Integrals_Bielec/libint_module.f90
@@ -0,0 +1,51 @@
+module libint_module
+  use iso_c_binding
+
+  implicit none
+  interface
+    subroutine init_libint(str) bind(c,name='init_libint')
+          import :: c_char
+          character(len=1,kind=C_char), dimension(*), intent(in) :: str
+    end subroutine
+
+    integer(c_int) function get_nb_shell() bind(c,name='nb_shell')
+          import :: c_int
+    end function
+
+    subroutine finalize_libint() bind(c,name='finalize_libint')
+    end subroutine
+
+    subroutine map_shell_to_basis_function_interval(sze, out_val) bind(c,name='map_shell_to_basis_function_interval')
+                import :: c_ptr
+                import :: c_int
+
+                integer(c_int), INTENT(IN), value :: sze
+                integer(c_int), INTENT(OUT) :: out_val(sze)
+    end subroutine
+
+    real(c_double) function ao_bielec_integral_libint(i,j,k,l) bind(c,name='ao_bielec_integral')
+                import :: c_int
+                import :: c_double
+
+                integer(c_int), value :: i
+                integer(c_int), value :: j
+                integer(c_int), value :: k
+                integer(c_int), value :: l
+    end function
+
+    subroutine compute_ao_bielec_integrals_shell(i,j,k,l,sze,values) bind(c,name='compute_ao_bielec_integrals_shell')
+                import :: c_ptr
+                import :: c_int
+                import :: c_double
+
+                integer(c_int), value :: i
+                integer(c_int), value :: j
+                integer(c_int), value :: k
+                integer(c_int), value :: l
+                integer(c_int), INTENT(IN), value :: sze
+                real(c_double), INTENT(OUT) :: values(sze)
+     end subroutine
+
+
+  end interface
+end module libint_module

From 9f298cf670ba0dd61363ac752d0e053aaaba5c27 Mon Sep 17 00:00:00 2001
From: TApplencourt <tapplencourt@gmail.com>
Date: Mon, 7 Mar 2016 17:28:07 +0100
Subject: [PATCH 05/24] Working libint

---
 plugins/Hartree_Fock/debug_libinit.irp.f   | 22 +++++++----
 src/AO_Basis/aos.irp.f                     | 43 ++++++++++++++++++++--
 src/Integrals_Bielec/ao_bi_integrals.irp.f |  5 ---
 3 files changed, 53 insertions(+), 17 deletions(-)

diff --git a/plugins/Hartree_Fock/debug_libinit.irp.f b/plugins/Hartree_Fock/debug_libinit.irp.f
index 44b6b8f7..586f393e 100644
--- a/plugins/Hartree_Fock/debug_libinit.irp.f
+++ b/plugins/Hartree_Fock/debug_libinit.irp.f
@@ -79,25 +79,31 @@
                            
                            !Compute the norm
                            double precision:: coef1, coef2, coef3, coef4, norm
-   
-                           coef1 = ao_coef_normalization_factor(bf1)
-                           coef2 = ao_coef_normalization_factor(bf2)
-                           coef3 = ao_coef_normalization_factor(bf3)
-                           coef4 = ao_coef_normalization_factor(bf4)
+
+                           coef1 = ao_coef_normalization_libint_factor(bf1)
+                           coef2 = ao_coef_normalization_libint_factor(bf2) 
+                           coef3 = ao_coef_normalization_libint_factor(bf3) 
+                           coef4 = ao_coef_normalization_libint_factor(bf4)
+
                            norm = coef1*coef2*coef3*coef4
    
                            double precision:: libint, ref
    
                            !Value of itegral bf1,bf2,bf3, bf4
                            libint = buffer_int(f1234) * norm
-               
+
                            !Verify with the manu's one
 !                           ref = ao_bielec_integral(bf1,bf2,bf3,bf4)
 !   
 !                           if ( (ABS(ABS(ref) - ABS(libint)).GE.1e-6) )  THEN
+!
 !                              print*, bf1,bf2,bf3,bf4
-!                              print*, ref
-!                              print*, libint
+!                              print*,"r", ref
+!                              print*,"l", libint
+!                              print*,"r/l", ref/libint
+!                              print*,"l/r", libint/ref
+!                              print*,"n", norm
+!
 !                              call exit(1)
 !                           end if
 
diff --git a/src/AO_Basis/aos.irp.f b/src/AO_Basis/aos.irp.f
index 5f0cfeae..5a0074b1 100644
--- a/src/AO_Basis/aos.irp.f
+++ b/src/AO_Basis/aos.irp.f
@@ -25,7 +25,7 @@ END_PROVIDER
   BEGIN_DOC
   ! Coefficients including the AO normalization
   END_DOC
-  double precision               :: norm, norm2,overlap_x,overlap_y,overlap_z,C_A(3), c
+  double precision               :: norm,overlap_x,overlap_y,overlap_z,C_A(3), c
   integer                        :: l, powA(3), nz
   integer                        :: i,j,k
   nz=100
@@ -34,9 +34,11 @@ END_PROVIDER
   C_A(3) = 0.d0
   ao_coef_normalized = 0.d0
   do i=1,ao_num
-    powA(1) = ao_l(i)
-    powA(2) = 0
-    powA(3) = 0
+
+    powA(1) = ao_power(i,1)
+    powA(2) = ao_power(i,2)
+    powA(3) = ao_power(i,3)
+
     do j=1,ao_prim_num(i)
       call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,j),powA,powA,overlap_x,overlap_y,overlap_z,norm,nz)
       ao_coef_normalized(i,j) = ao_coef(i,j)/sqrt(norm)
@@ -57,6 +59,39 @@ END_PROVIDER
 
 END_PROVIDER
 
+BEGIN_PROVIDER [ double precision, ao_coef_normalization_libint_factor, (ao_num) ]
+  implicit none
+  BEGIN_DOC
+  ! Coefficients including the AO normalization
+  END_DOC
+  double precision               :: norm,overlap_x,overlap_y,overlap_z,C_A(3), c
+  integer                        :: l, powA(3), nz
+  integer                        :: i,j,k
+  nz=100
+  C_A(1) = 0.d0
+  C_A(2) = 0.d0
+  C_A(3) = 0.d0
+
+  do i=1,ao_num
+    powA(1) = ao_l(i)
+    powA(2) = 0
+    powA(3) = 0
+ 
+    ! Normalization of the contracted basis functions
+    norm = 0.d0
+    do j=1,ao_prim_num(i)
+     do k=1,ao_prim_num(i)
+      call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,k),powA,powA,overlap_x,overlap_y,overlap_z,c,nz)
+      norm = norm+c*ao_coef_normalized(i,j)*ao_coef_normalized(i,k)
+     enddo
+    enddo
+    ao_coef_normalization_libint_factor(i) = ao_coef_normalization_factor(i) * sqrt(norm)
+
+  enddo
+
+END_PROVIDER
+
+
  BEGIN_PROVIDER [ double precision, ao_coef_normalized_ordered, (ao_num_align,ao_prim_num_max) ]
 &BEGIN_PROVIDER [ double precision, ao_expo_ordered, (ao_num_align,ao_prim_num_max) ]
    implicit none
diff --git a/src/Integrals_Bielec/ao_bi_integrals.irp.f b/src/Integrals_Bielec/ao_bi_integrals.irp.f
index 2e754158..f2c365ae 100644
--- a/src/Integrals_Bielec/ao_bi_integrals.irp.f
+++ b/src/Integrals_Bielec/ao_bi_integrals.irp.f
@@ -4,11 +4,6 @@ double precision function ao_bielec_integral(i,j,k,l)
   !  integral of the AO basis <ik|jl> or (ij|kl)
   !     i(r1) j(r1) 1/r12 k(r2) l(r2)
   END_DOC
- 
- ! use libint_module
- ! call init_libint(trim(ezfio_filename)//char(0))
- ! ao_bielec_integral = ao_bielec_integral_libint(i,j,k,l)
- ! return
 
   integer,intent(in)             :: i,j,k,l
   integer                        :: p,q,r,s

From 67be38f5887b1b03a07a77df3ba52e8f22458246 Mon Sep 17 00:00:00 2001
From: TApplencourt <tapplencourt@gmail.com>
Date: Mon, 7 Mar 2016 17:32:33 +0100
Subject: [PATCH 06/24] Add .cc

---
 src/Integrals_Bielec/integral_bielec.cc | 247 ++++++++++++++++++++++++
 1 file changed, 247 insertions(+)
 create mode 100644 src/Integrals_Bielec/integral_bielec.cc

diff --git a/src/Integrals_Bielec/integral_bielec.cc b/src/Integrals_Bielec/integral_bielec.cc
new file mode 100644
index 00000000..1ea9f160
--- /dev/null
+++ b/src/Integrals_Bielec/integral_bielec.cc
@@ -0,0 +1,247 @@
+/*
+ *  This file is a part of Libint.
+ *  Copyright (C) 2004-2014 Edward F. Valeev
+ *
+ *  This program is free software: you can redistribute it and/or modify
+ *  it under the terms of the GNU General Public License as published by
+ *  the Free Software Foundation, either version 2 of the License, or
+ *  (at your option) any later version.
+ *
+ *  This program is distributed in the hope that it will be useful,
+ *  but WITHOUT ANY WARRANTY; without even the implied warranty of
+ *  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+ *  GNU General Public License for more details.
+ *
+ *  You should have received a copy of the GNU General Public License
+ *  along with this program.  If not, see http://www.gnu.org/licenses/.
+ *
+ */
+
+#if __cplusplus <= 199711L
+# error "Hartree-Fock test requires C++11 support"
+#endif
+
+// standard C++ headers
+#include <cmath>
+#include <iostream>
+#include <fstream>
+#include <sstream>
+#include <iomanip>
+#include <vector>
+#include <chrono>
+#include <stdlib.h>
+
+// Libint Gaussian integrals library
+#include <libint2.hpp>
+
+/*** ================ ***/
+/*** Exposed Function ***/
+/*** ================ ***/
+extern "C" 
+{
+  void init_libint(char ezfio_filename[]);
+  void finalize_libint();
+  int nb_shell();
+  void map_shell_to_basis_function_interval(int sze, int* out_val);
+
+  double ao_bielec_integral(int bf1f, int bf2f, int bf3f, int bf4f);
+  void compute_ao_bielec_integrals_jkl(int bf2, int bf3, int bf4, int sze, double* values);
+  void compute_ao_bielec_integrals_shell(int s1, int s2, int s3, int s4, int sze, double* values);
+}
+
+using libint2::Shell;
+
+/*** ================= ***/
+/*** Internal Function ***/
+/*** ================= ***/
+
+size_t nbasis(const std::vector<Shell>& shells);
+std::vector<size_t> map_shell_to_basis_function(const std::vector<Shell>& shells);
+std::vector<size_t> map_basis_function_to_shell(const std::vector<Shell>& shells);
+ 
+/*** ================ ***/
+/*** Exposed Function ***/
+/*** ================ ***/
+
+void init_libint(char ezfio_filename[]);
+void finalize_libint();
+int nb_shell();
+void map_shell_to_basis_function_interval(int sze, int* out_val);
+
+
+double ao_bielec_integral(int bf1f, int bf2f, int bf3f, int bf4f);
+void compute_ao_bielec_integrals_jkl(int i, int j, int k, int sze, double* values);
+void compute_ao_bielec_integrals_shell(int s1, int s2, int s3, int s4, int sze, double* values);
+
+/*** =============== ***/
+/*** Global Variable ***/
+/*** =============== ***/
+
+std::vector<Shell> shells_global;
+std::vector<size_t> shell2bf;
+std::vector<size_t> bf2shell;
+static libint2::TwoBodyEngine<libint2::Coulomb> *engine_pointer;
+
+// ___                             _                         
+//  |  ._ _|_  _  ._ ._   _. |   _|_    ._   _ _|_ o  _  ._  
+// _|_ | | |_ (/_ |  | | (_| |    | |_| | | (_  |_ | (_) | | 
+//                                                           
+
+size_t nbasis(const std::vector<Shell>& shells) {
+  size_t n = 0;
+  for (const auto& shell: shells)
+    n += shell.size();
+  return n;
+}
+
+size_t max_nprim(const std::vector<Shell>& shells) {
+  size_t n = 0;
+  for (auto shell: shells)
+    n = std::max(shell.nprim(), n);
+  return n;
+}
+
+int max_l(const std::vector<Shell>& shells) {
+  int l = 0;
+  for (auto shell: shells)
+    for (auto c: shell.contr)
+      l = std::max(c.l, l);
+  return l;
+}
+
+
+std::vector<size_t> map_shell_to_basis_function(const std::vector<Shell>& shells) {
+  std::vector<size_t> result;
+  result.reserve(shells.size());
+
+  size_t n = 0;
+  for (auto shell: shells) {
+    result.push_back(n);
+    n += shell.size();
+  }
+
+  return result;
+}
+
+std::vector<size_t> map_basis_function_to_shell(const std::vector<Shell>& shells) {
+
+  std::vector<size_t> result;
+  result.reserve(nbasis(shells));
+
+  size_t n = 0;
+
+  for (auto shell: shells) {
+    for (auto i=0; i!=shell.size(); ++i){
+      result.push_back(n);
+    }
+    n++;
+  }
+
+  return result;
+}
+
+//  _                           _                         
+// |_    ._   _   _  _   _|   _|_    ._   _ _|_ o  _  ._  
+// |_ >< |_) (_) _> (/_ (_|    | |_| | | (_  |_ | (_) | | 
+//       |                                                
+void init_libint(char ezfio_filename[]){
+
+    /*** =========================== ***/
+    /*** initialize molecule         ***/
+    /*** =========================== ***/
+
+    std::string xyz_path = ezfio_filename + std::string("/libint/xyz");
+    // read geometry from a filename
+    std::ifstream input_file(xyz_path);
+    std::vector<libint2::Atom> atoms = libint2::read_dotxyz(input_file);
+
+    /*** =========================== ***/
+    /*** create basis set            ***/
+    /*** =========================== ***/
+
+    std::string basis_path = ezfio_filename + std::string("/libint");
+    setenv("LIBINT_DATA_PATH", basis_path.c_str(), 1);
+
+    libint2::BasisSet shells("basis", atoms);
+
+    shells_global = shells;
+
+    for(auto& shell: shells_global)
+      for(auto& contraction: shell.contr)
+            contraction.pure = false;
+
+  // initializes the Libint integrals library ... now ready to compute
+  libint2::init();
+
+  // construct the electron repulsion integrals engine
+  engine_pointer = new libint2::TwoBodyEngine<libint2::Coulomb> (max_nprim(shells_global), max_l(shells_global), 0);
+
+  shell2bf = map_shell_to_basis_function(shells_global);
+  bf2shell = map_basis_function_to_shell(shells_global);
+
+}
+
+void finalize_libint(){
+  libint2::finalize(); // done with libint2
+}
+
+int nb_shell(){
+  return shells_global.size();
+}
+
+void map_shell_to_basis_function_interval(int sze, int* out_val) {
+  size_t n = 1;
+  for (auto i=0; i<shells_global.size() ; i++) {
+
+    out_val[2*i] = n;
+    n += shells_global[i].size();
+    out_val[2*i+1] = n-1;
+  }
+}
+
+double ao_bielec_integral(int bf1f, int bf2f, int bf3f, int bf4f){
+
+  auto bf1 = bf1f-1;
+  auto bf2 = bf2f-1;
+  auto bf3 = bf3f-1;
+  auto bf4 = bf4f-1;
+
+  // construct the electron repulsion integrals engine
+  libint2::TwoBodyEngine<libint2::Coulomb> &engine = *engine_pointer;
+
+  auto s1 = bf2shell[bf1];
+  auto n1 = shells_global[s1].size();
+  auto f1 = bf1-shell2bf[s1];
+
+  auto s2 = bf2shell[bf2];
+  auto n2 = shells_global[s2].size();
+  auto f2 = bf2-shell2bf[s2];
+
+  auto s3 = bf2shell[bf3];
+  auto n3 = shells_global[s3].size();
+  auto f3 = bf3-shell2bf[s3];;
+
+  auto s4 = bf2shell[bf4];
+  auto n4 = shells_global[s4].size();
+  auto f4 = bf4- shell2bf[s4];
+
+ // std::cout << "o: compute shell set {" << s1 << "," << s2 <<"," << s3 <<"," << s4 << "} ... ";
+  const auto* buf_1234 = engine.compute(shells_global[s1], shells_global[s2], shells_global[s3], shells_global[s4]);
+//  std::cout << "done" << std::endl;
+
+  auto f1234 = f1*n2*n3*n4+f2*n3*n4+f3*n4+f4;
+  auto result = buf_1234[f1234]; 
+  
+  return result;
+
+};
+
+
+void compute_ao_bielec_integrals_shell(int s1, int s2, int s3, int s4, int sze, double* values){
+  libint2::TwoBodyEngine<libint2::Coulomb> &engine = *engine_pointer;
+
+  const auto*  buf_1234 = engine.compute(shells_global[s1-1], shells_global[s2-1], shells_global[s3-1], shells_global[s4-1]);
+
+  for(auto i=0; i!=sze; i++)
+    values[i] = buf_1234[i];
+  };

From 17992cc1ea515853f030782a19cb48563162c733 Mon Sep 17 00:00:00 2001
From: TApplencourt <tapplencourt@gmail.com>
Date: Mon, 7 Mar 2016 18:23:22 +0100
Subject: [PATCH 07/24] Add eigen in libint in configure script

---
 configure                         | 21 +++++++++++++++-----
 install/scripts/install_eigen.sh  | 10 ++++++++++
 install/scripts/install_libint.sh | 33 +++++++++++++++++++++++++++++++
 3 files changed, 59 insertions(+), 5 deletions(-)
 create mode 100755 install/scripts/install_eigen.sh
 create mode 100755 install/scripts/install_libint.sh

diff --git a/configure b/configure
index b217cbea..013ff541 100755
--- a/configure
+++ b/configure
@@ -72,7 +72,9 @@ d_dependency = {
     "ninja": ["g++", "python"],
     "make": [],
     "p_graphviz": ["python"],
-    "bats": []
+    "bats": [],
+    "eigen": [],
+    "libint": ["eigen"]
 }
 
 from collections import namedtuple
@@ -148,23 +150,32 @@ f77zmq = Info(
 #                join(QP_ROOT, "src", "ZMQ", "f77zmq.h") )
 
 p_graphviz = Info(
-    url='https://github.com/xflr6/graphviz/archive/master.tar.gz',
+    url='{head}/xflr6/graphviz/{tail}'.format(**path_github),
     description=' Python library for graphviz',
     default_path=join(QP_ROOT_INSTALL, "p_graphviz"))
 
 bats = Info(
-    url='https://github.com/sstephenson/bats/archive/master.tar.gz',
+    url='{head}/sstephenson/bats/{tail}'.format(**path_github),
     description=' Bash Automated Testing System',
     default_path=join(QP_ROOT_INSTALL, "bats"))
 
+libint = Info(
+    url='{head}/evaleev/libint/releases/download/v2.1.0-beta2/libint-2.1.0-beta2.tgz'.format(**path_github),
+    description=' Libint is a high-performance library for computing Gaussian integrals in quantum mechanics',
+    default_path=join(QP_ROOT_INSTALL, "libint"))
+
+eigen = Info(
+    url='http://bitbucket.org/eigen/eigen/get/3.2.8.tar.gz',
+    description=' Eigen is a C++ template library for linear algebra.',
+    default_path=join(QP_ROOT_INSTALL, "eigen"))
+
 d_info = dict()
 
 for m in ["ocaml", "m4", "curl", "zlib", "patch", "irpf90", "docopt",
           "resultsFile", "ninja", "emsl", "ezfio", "p_graphviz",
-          "zeromq", "f77zmq","bats" ]:
+          "zeromq", "f77zmq","bats","libint","eigen"]:
     exec ("d_info['{0}']={0}".format(m))
 
-
 def find_path(bin_, l_installed, var_for_qp_root=False):
     """Use the global variable
     * l_installed
diff --git a/install/scripts/install_eigen.sh b/install/scripts/install_eigen.sh
new file mode 100755
index 00000000..a77ac1f6
--- /dev/null
+++ b/install/scripts/install_eigen.sh
@@ -0,0 +1,10 @@
+#!/bin/bash -x
+
+TARGET=eigen
+
+function _install()
+{
+  cp -R ${BUILD} . || exit 1 
+}
+
+source scripts/build.sh
diff --git a/install/scripts/install_libint.sh b/install/scripts/install_libint.sh
new file mode 100755
index 00000000..dae85df8
--- /dev/null
+++ b/install/scripts/install_libint.sh
@@ -0,0 +1,33 @@
+#!/bin/bash -x
+
+TARGET=libint
+
+function _install()
+{
+
+  cd ..
+  QP_ROOT=$PWD
+  cd -
+
+  cp -R ${BUILD} . || exit 1 
+
+  cd ${TARGET}
+  export CXX="c++"
+  export CXXFLAGS=" -O3 -std=c++0x"
+  ./configure --with-cxx-optflags
+
+  cd -
+  g++ -O2 -std=c++0x -DHAVE_CONFIG_H  -I${PWD}/${TARGET}/include -I${QP_ROOT}/install/eigen -DPREP_LIBINT2_SKIP_BOOST -L${PWD}/${TARGET}/lib -lint2 -c ${QP_ROOT}/src/Integrals_Bielec/integral_bielec.cc
+  
+  mv integral_bielec.o ${QP_ROOT}/src/Integrals_Bielec/
+}
+
+BUILD=_build/${TARGET}
+rm -rf -- ${BUILD}
+mkdir ${BUILD} || exit 1
+tar -zxf Downloads/${TARGET}.tgz --strip-components=1 --directory=${BUILD} || exit 1
+_install || exit 1
+rm -rf -- ${BUILD} _build/${TARGET}.log
+exit 0
+
+

From 8720911ef7a052460ddf403aa4a067a0a4e25ae9 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Mon, 7 Mar 2016 19:21:11 +0100
Subject: [PATCH 08/24] Fixed QMCPACK bugs

---
 ocaml/Input_determinants_by_hand.ml      | 21 +++++++++++++--------
 ocaml/TaskServer.ml                      |  2 +-
 ocaml/qp_print_basis.ml                  |  6 ++----
 ocaml/test_message.ml                    |  4 ++--
 plugins/qmcpack/save_for_qmcpack.irp.f   |  6 ++++++
 scripts/ezfio_interface/qp_edit_template |  2 +-
 src/AO_Basis/aos.irp.f                   |  3 ---
 7 files changed, 25 insertions(+), 19 deletions(-)

diff --git a/ocaml/Input_determinants_by_hand.ml b/ocaml/Input_determinants_by_hand.ml
index 6d48c917..c69c8ad9 100644
--- a/ocaml/Input_determinants_by_hand.ml
+++ b/ocaml/Input_determinants_by_hand.ml
@@ -11,7 +11,8 @@ module Determinants_by_hand : sig
       psi_coef               : Det_coef.t array;
       psi_det                : Determinant.t array;
     } with sexp
-  val read  : unit -> t option
+  val read  : unit -> t
+  val read_maybe  : unit -> t option
   val write : t -> unit
   val to_string : t -> string
   val to_rst : t -> Rst_string.t
@@ -210,13 +211,6 @@ end = struct
 
   let read () =
     if (Ezfio.has_mo_basis_mo_tot_num ()) then
-      let n_det = 
-         read_n_det ()
-      in
-      if ( (Det_number.to_int n_det) > n_det_read_max ) then
-        None
-      else
-        Some
         { n_int                  = read_n_int ()                ;
           bit_kind               = read_bit_kind ()             ;
           n_det                  = read_n_det ()                ;
@@ -224,6 +218,17 @@ end = struct
           psi_coef               = read_psi_coef ()             ;
           psi_det                = read_psi_det ()              ;
         }
+    else
+      failwith "No molecular orbitals, so no determinants"
+  ;;
+
+  let read_maybe () =
+    let n_det = 
+       read_n_det ()
+    in
+    if ( (Det_number.to_int n_det) < n_det_read_max ) then
+      try Some (read ()) with
+      | Failure _ -> None
     else
       None
   ;;
diff --git a/ocaml/TaskServer.ml b/ocaml/TaskServer.ml
index 28a7d0a7..67d5bb07 100644
--- a/ocaml/TaskServer.ml
+++ b/ocaml/TaskServer.ml
@@ -36,7 +36,7 @@ let bind_socket ~socket_type ~socket ~address =
   | 0 -> failwith @@ Printf.sprintf
         "Unable to bind the %s socket : %s "
         socket_type address
-  | -1 -> ();
+  | -1 -> ()
   | i -> 
       try
         ZMQ.Socket.bind socket address;
diff --git a/ocaml/qp_print_basis.ml b/ocaml/qp_print_basis.ml
index 16a2f721..aff52837 100644
--- a/ocaml/qp_print_basis.ml
+++ b/ocaml/qp_print_basis.ml
@@ -43,9 +43,7 @@ let psi_det () =
     failwith "Error reading EZFIO file";
   Ezfio.set_file ezfio_filename;
   let psi_det =
-    match Input.Determinants_by_hand.read () with
-    | Some psi_det -> psi_det
-    | _ -> failwith "Error reading the mo set"
+    Input.Determinants_by_hand.read () 
   in
   Input.Determinants_by_hand.to_rst psi_det 
   |> Rst_string.to_string
@@ -56,5 +54,5 @@ let psi_det () =
 let () = 
   basis ();
   mo ();
-  psi_det ();
+  psi_det ()
 
diff --git a/ocaml/test_message.ml b/ocaml/test_message.ml
index 90b73d5e..2f5592ec 100644
--- a/ocaml/test_message.ml
+++ b/ocaml/test_message.ml
@@ -1,7 +1,7 @@
 open Core.Std
 
 let () =
-  Message.of_string "new_job tcp://127.0.0.1 inproc://ao_ints:12345 ao_integrals"
+  Message.of_string "new_job ao_integrals tcp://127.0.0.1 inproc://ao_ints:12345"
   |> Message.to_string 
   |> print_endline
   ;
@@ -37,7 +37,7 @@ let () =
   ;
 
   try
-    Message.of_string "new_job inproc://ao_ints tcp://127.0.0.1:12345 ao_integrals"
+    Message.of_string "new_job ao_integrals inproc://ao_ints tcp://127.0.0.1:12345"
     |> Message.to_string 
     |> print_endline
     ;
diff --git a/plugins/qmcpack/save_for_qmcpack.irp.f b/plugins/qmcpack/save_for_qmcpack.irp.f
index 95e3320c..186ca616 100644
--- a/plugins/qmcpack/save_for_qmcpack.irp.f
+++ b/plugins/qmcpack/save_for_qmcpack.irp.f
@@ -14,6 +14,12 @@ program qmcpack
     enddo
   enddo
   call ezfio_set_ao_basis_ao_coef(ao_coef)
+  do j=1,mo_tot_num
+    do i=1,ao_num
+      mo_coef(i,j) *= 1.d0/ao_coef_normalization_factor(i)
+    enddo
+  enddo
+  call save_mos
   call system('rm '//trim(ezfio_filename)//'/mo_basis/ao_md5')
   call system('$QP_ROOT/src/qmcpack/qp_convert_qmcpack_to_ezfio.py '//trim(ezfio_filename))
 
diff --git a/scripts/ezfio_interface/qp_edit_template b/scripts/ezfio_interface/qp_edit_template
index 218b21ae..408ca3f7 100644
--- a/scripts/ezfio_interface/qp_edit_template
+++ b/scripts/ezfio_interface/qp_edit_template
@@ -75,7 +75,7 @@ let get s =
          | Ao_basis ->
            f Ao_basis.(read, to_rst)
          | Determinants_by_hand ->
-           f Determinants_by_hand.(read, to_rst)
+           f Determinants_by_hand.(read_maybe, to_rst)
 {section_to_rst}
       end
     with
diff --git a/src/AO_Basis/aos.irp.f b/src/AO_Basis/aos.irp.f
index 8c2db90e..aa805093 100644
--- a/src/AO_Basis/aos.irp.f
+++ b/src/AO_Basis/aos.irp.f
@@ -50,9 +50,6 @@ END_PROVIDER
      enddo
     enddo
     ao_coef_normalization_factor(i) = 1.d0/sqrt(norm)
-    do j=1,ao_prim_num(i)
-      ao_coef_normalized(i,j) = ao_coef_normalized(i,j) * ao_coef_normalization_factor(i)
-    enddo
   enddo
 END_PROVIDER
 

From eec846e1272ec8f1196f0cdd5abc79ec0522d01d Mon Sep 17 00:00:00 2001
From: TApplencourt <tapplencourt@gmail.com>
Date: Mon, 7 Mar 2016 20:35:38 +0100
Subject: [PATCH 09/24] Fix libint integral

---
 install/scripts/install_libint.sh      | 4 ++--
 scripts/compilation/qp_create_ninja.py | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/install/scripts/install_libint.sh b/install/scripts/install_libint.sh
index dae85df8..384ad8b9 100755
--- a/install/scripts/install_libint.sh
+++ b/install/scripts/install_libint.sh
@@ -12,10 +12,10 @@ function _install()
   cp -R ${BUILD} . || exit 1 
 
   cd ${TARGET}
-  export CXX="c++"
+  export CXX="g++"
   export CXXFLAGS=" -O3 -std=c++0x"
   ./configure --with-cxx-optflags
-
+  make -j 8
   cd -
   g++ -O2 -std=c++0x -DHAVE_CONFIG_H  -I${PWD}/${TARGET}/include -I${QP_ROOT}/install/eigen -DPREP_LIBINT2_SKIP_BOOST -L${PWD}/${TARGET}/lib -lint2 -c ${QP_ROOT}/src/Integrals_Bielec/integral_bielec.cc
   
diff --git a/scripts/compilation/qp_create_ninja.py b/scripts/compilation/qp_create_ninja.py
index a742f7da..df2a1dff 100755
--- a/scripts/compilation/qp_create_ninja.py
+++ b/scripts/compilation/qp_create_ninja.py
@@ -37,8 +37,8 @@ from qp_path import QP_ROOT, QP_SRC, QP_EZFIO
 
 LIB = "" # join(QP_ROOT, "lib", "rdtsc.o") 
 EZFIO_LIB = join(QP_ROOT, "lib", "libezfio_irp.a") 
-ZMQ_LIB   = join(QP_ROOT, "lib", "libf77zmq.a") + " "  + join(QP_ROOT, "lib", "libzmq.a") + " -lstdc++ -lrt"
-INT_LIB = "/home/razoa/libint/libint-2.1.0-beta2/lib/.libs/libint2.a"
+ZMQ_LIB = join(QP_ROOT, "lib", "libf77zmq.a") + " "  + join(QP_ROOT, "lib", "libzmq.a") + " -lstdc++ -lrt"
+INT_LIB = join(QP_ROOT, "libint","lib", ".libs", "libint2.a")
 ROOT_BUILD_NINJA = join(QP_ROOT, "config", "build.ninja")
 
 header = r"""#

From d6b970e8a73de793e0a7cd5423a7931e88ea873c Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Tue, 22 Mar 2016 13:28:03 +0100
Subject: [PATCH 10/24] Auto-generation of libint required files

---
 install/scripts/install_ocaml.sh              |  2 +-
 ocaml/Atom.ml                                 | 12 ++-
 ocaml/Atom.mli                                |  1 +
 ocaml/Basis.ml                                | 22 ++++-
 ocaml/Basis.mli                               |  2 +-
 ocaml/Gto.ml                                  | 35 +++++++-
 ocaml/Gto.mli                                 |  6 +-
 ocaml/Input_ao_basis.ml                       |  1 +
 ocaml/Input_nuclei.ml                         | 17 ++++
 ocaml/Libint.ml                               | 85 +++++++++++++++++++
 ocaml/Molecule.ml                             | 11 ++-
 ocaml/Molecule.mli                            |  1 +
 ocaml/TaskServer.mli                          | 84 ++++++++++++++++++
 ocaml/_tags                                   |  2 +-
 ...debug_libinit.irp.f => debug_libint.irp.f} | 64 ++++++--------
 scripts/compilation/qp_create_ninja.py        |  2 +-
 scripts/ezfio_interface/qp_edit_template      | 11 ++-
 src/Integrals_Bielec/integral_bielec.cc       |  4 +-
 src/Integrals_Monoelec/shell.irp.f            | 30 +++++++
 19 files changed, 332 insertions(+), 60 deletions(-)
 create mode 100644 ocaml/Libint.ml
 create mode 100644 ocaml/TaskServer.mli
 rename plugins/Hartree_Fock/{debug_libinit.irp.f => debug_libint.irp.f} (68%)
 create mode 100644 src/Integrals_Monoelec/shell.irp.f

diff --git a/install/scripts/install_ocaml.sh b/install/scripts/install_ocaml.sh
index 86e4e8b7..234cd09f 100755
--- a/install/scripts/install_ocaml.sh
+++ b/install/scripts/install_ocaml.sh
@@ -5,7 +5,7 @@ QP_ROOT=$PWD
 cd -
 
 # Normal installation
-PACKAGES="core cryptokit ocamlfind sexplib ZMQ"
+PACKAGES="core cryptokit ocamlfind sexplib pa_sexp_conv ZMQ"
 
 # Needed for ZeroMQ
 export C_INCLUDE_PATH="${QP_ROOT}"/lib:"${C_INCLUDE_PATH}"
diff --git a/ocaml/Atom.ml b/ocaml/Atom.ml
index 832cfa5b..72932b1f 100644
--- a/ocaml/Atom.ml
+++ b/ocaml/Atom.ml
@@ -1,4 +1,4 @@
-open Core.Std;;
+open Core.Std
 
 exception AtomError of string
 
@@ -27,12 +27,18 @@ let of_string ~units s =
       coord   = Point3d.of_string ~units (String.concat [x; y; z] ~sep:" ")
     }
   | _ -> raise (AtomError s)
-;;
+
   
 let to_string ~units a =
   [ Element.to_string a.element ;
     Charge.to_string  a.charge ;
     Point3d.to_string ~units a.coord ]
   |> String.concat ~sep:"   "
-;;
+
+
+let to_xyz a =
+  Printf.sprintf "%-3s  %s" 
+    (Element.to_string a.element)
+    (Point3d.to_string ~units:Units.Angstrom a.coord)
+
 
diff --git a/ocaml/Atom.mli b/ocaml/Atom.mli
index 28915993..4b1963d5 100644
--- a/ocaml/Atom.mli
+++ b/ocaml/Atom.mli
@@ -7,3 +7,4 @@ val sexp_of_t : t -> Sexplib.Sexp.t
 
 val of_string : units:Units.units -> string -> t
 val to_string : units:Units.units -> t -> string
+val to_xyz    : t -> string
diff --git a/ocaml/Basis.ml b/ocaml/Basis.ml
index 237e5547..c2675c57 100644
--- a/ocaml/Basis.ml
+++ b/ocaml/Basis.ml
@@ -35,11 +35,11 @@ let read_element in_channel at_number element =
   read in_channel at_number 
 
 
-let to_string b =
+
+let to_string_general ~fmt ~atom_sep b =
   let new_nucleus n = 
     Printf.sprintf "Atom %d" n
   in
-  
   let rec do_work accu current_nucleus = function
   | [] -> List.rev accu
   | (g,n)::tail -> 
@@ -47,15 +47,29 @@ let to_string b =
     in
     let accu = 
        if (n <> current_nucleus) then
-         (new_nucleus n)::""::accu
+         (new_nucleus n)::atom_sep::accu
        else
          accu
     in
-    do_work ((Gto.to_string g)::accu) n tail
+    do_work ((Gto.to_string ~fmt g)::accu) n tail
   in
   do_work [new_nucleus 1] 1 b
   |> String.concat ~sep:"\n"
 
+let to_string_gamess =
+    to_string_general ~fmt:Gto.Gamess ~atom_sep:""
+
+let to_string_gaussian b =
+  String.concat ~sep:"\n" [ "****" ;
+    to_string_general ~fmt:Gto.Gaussian ~atom_sep:"****" b ;
+    "****"
+  ]
+
+let to_string ?(fmt=Gto.Gamess) =
+  match fmt with
+  | Gto.Gamess   -> to_string_gamess
+  | Gto.Gaussian -> to_string_gaussian
+
 
 include To_md5
 let to_md5 = to_md5 sexp_of_t
diff --git a/ocaml/Basis.mli b/ocaml/Basis.mli
index 4da99266..249c14f9 100644
--- a/ocaml/Basis.mli
+++ b/ocaml/Basis.mli
@@ -14,7 +14,7 @@ val read_element :
   in_channel -> Nucl_number.t -> Element.t -> (Gto.t * Nucl_number.t) list
 
 (** Convert the basis to a string *)
-val to_string :  (Gto.t * Nucl_number.t) list -> string
+val to_string : ?fmt:Gto.fmt -> (Gto.t * Nucl_number.t) list -> string
 
 (** Convert the basis to an MD5 hash *)
 val to_md5 :  (Gto.t * Nucl_number.t) list -> MD5.t
diff --git a/ocaml/Gto.ml b/ocaml/Gto.ml
index 69aeba37..fb576ee7 100644
--- a/ocaml/Gto.ml
+++ b/ocaml/Gto.ml
@@ -4,6 +4,10 @@ open Qptypes
 exception GTO_Read_Failure of string
 exception End_Of_Basis
 
+type fmt =
+| Gamess
+| Gaussian
+
 type t =
 { sym  : Symmetry.t ;
   lc   : ((Primitive.t * AO_coef.t) list)
@@ -68,8 +72,8 @@ let read_one in_channel =
 
 
 
-(** Transform the gto to a string *)
-let to_string { sym = sym ; lc = lc } =
+(** Write the GTO in Gamess format *)
+let to_string_gamess { sym = sym ; lc = lc } =
   let result = 
     Printf.sprintf "%s %3d" (Symmetry.to_string sym) (List.length lc)
   in
@@ -88,3 +92,30 @@ let to_string { sym = sym ; lc = lc } =
   |> String.concat ~sep:"\n"
 
 
+(** Write the GTO in Gaussian format *)
+let to_string_gaussian { sym = sym ; lc = lc } =
+  let result = 
+    Printf.sprintf "%s %3d   1.00" (Symmetry.to_string sym) (List.length lc)
+  in
+  let rec do_work accu i = function
+  | [] -> List.rev accu
+  | (p,c)::tail -> 
+    let p = AO_expo.to_float p.Primitive.expo
+    and c = AO_coef.to_float c
+    in
+    let result = 
+      Printf.sprintf "%15.7f       %15.7f" p c
+    in
+    do_work (result::accu) (i+1) tail
+  in
+  (do_work [result] 1 lc)
+  |> String.concat ~sep:"\n"
+
+
+(** Transform the gto to a string *)
+let to_string ?(fmt=Gamess) =
+  match fmt with
+  | Gamess   -> to_string_gamess
+  | Gaussian -> to_string_gaussian
+
+
diff --git a/ocaml/Gto.mli b/ocaml/Gto.mli
index fad133a3..753cd81a 100644
--- a/ocaml/Gto.mli
+++ b/ocaml/Gto.mli
@@ -1,5 +1,9 @@
 exception GTO_Read_Failure of string
 exception End_Of_Basis
+type fmt =
+| Gamess
+| Gaussian
+
 type t =
   { sym : Symmetry.t ;
     lc  : (Primitive.t * Qptypes.AO_coef.t) list;
@@ -13,4 +17,4 @@ val of_prim_coef_list :
 val read_one : in_channel -> t
 
 (** Convert to string for printing *)
-val to_string : t -> string
+val to_string : ?fmt:fmt -> t -> string
diff --git a/ocaml/Input_ao_basis.ml b/ocaml/Input_ao_basis.ml
index 82bc4964..88e277ee 100644
--- a/ocaml/Input_ao_basis.ml
+++ b/ocaml/Input_ao_basis.ml
@@ -17,6 +17,7 @@ module Ao_basis : sig
   ;;
   val read : unit -> t option
   val to_string : t -> string
+  val to_basis  : t -> Basis.t
   val write  : t -> unit
   val to_md5 : t -> MD5.t
   val to_rst : t -> Rst_string.t
diff --git a/ocaml/Input_nuclei.ml b/ocaml/Input_nuclei.ml
index d050ded9..ca81629e 100644
--- a/ocaml/Input_nuclei.ml
+++ b/ocaml/Input_nuclei.ml
@@ -13,6 +13,7 @@ module Nuclei : sig
   val read  : unit -> t option
   val write : t -> unit 
   val to_string : t -> string
+  val to_atom_list : t -> Atom.t list
   val to_rst : t -> Rst_string.t
   val of_rst : Rst_string.t -> t option
 end = struct
@@ -134,6 +135,22 @@ end = struct
   ;;         
 
 
+  let to_atom_list b =
+     let rec loop accu (coord, charge, label) = function 
+        | -1 -> accu 
+        | i ->  
+            let atom = 
+               { Atom.element = label.(i) ; 
+                 Atom.charge  = charge.(i) ; 
+                 Atom.coord   = coord.(i) ; 
+               } 
+            in 
+            loop (atom::accu)  (coord, charge, label) (i-1) 
+     in 
+     loop [] (b.nucl_coord, b.nucl_charge, b.nucl_label) 
+          ( (Nucl_number.to_int b.nucl_num) - 1) 
+  ;;
+
   let to_string b =
     Printf.sprintf "
 nucl_num         = %s
diff --git a/ocaml/Libint.ml b/ocaml/Libint.ml
new file mode 100644
index 00000000..0b88ab41
--- /dev/null
+++ b/ocaml/Libint.ml
@@ -0,0 +1,85 @@
+open Core.Std
+open Qptypes
+
+let molecule = lazy (
+    let atom_list = 
+        match Input.Nuclei.read () with
+        | Some data ->  Input.Nuclei.to_atom_list data
+        | None -> failwith "No coordinate found"
+    and data = 
+        match Input.Electrons.read () with
+        | Some data -> data
+        | None -> failwith "No electrons found"
+    in
+    { Molecule.nuclei = atom_list;
+      Molecule.elec_alpha = data.Input.Electrons.elec_alpha_num;
+      Molecule.elec_beta = data.Input.Electrons.elec_beta_num
+    }
+)
+
+let write_xyz_file libint_dir =
+    assert (Sys.is_directory_exn libint_dir);
+    let filename = 
+       Filename.concat libint_dir "xyz" 
+    and molecule = 
+        Lazy.force molecule
+    in
+    Out_channel.with_file  filename ~f:(fun oc -> 
+        Molecule.to_xyz molecule
+        |> Out_channel.output_string oc
+    )
+
+let write_basis_file libint_dir = 
+    assert (Sys.is_directory_exn libint_dir);
+    let filename = 
+       Filename.concat libint_dir "basis.g94" 
+    and molecule = 
+        Lazy.force molecule
+    in
+    let text = 
+       let rec substitute accu i = function
+       | ele :: tail -> 
+         let pattern = 
+           Printf.sprintf "Atom %d" i
+         in
+         let new_string = 
+            String.substr_replace_first accu ~pattern ~with_:(Printf.sprintf "%s  0" ele)
+         in
+         substitute new_string (i+1) tail
+       | [] -> accu
+       in
+       let accu = 
+          let b = 
+            match Input.Ao_basis.read () with
+            | Some data -> Input.Ao_basis.to_basis data
+            | None -> failwith "No AO basis"
+          in
+          Basis.to_string ~fmt:Gto.Gaussian b
+       and atom_names =
+          List.map molecule.Molecule.nuclei ~f:(fun x -> Element.to_string x.Atom.element)
+       in
+       substitute accu 1 atom_names
+    in
+    Out_channel.with_file  filename ~f:(fun oc -> 
+        Out_channel.output_string oc text
+    )
+    
+
+let write_files ezfio_filename =
+    assert (Sys.is_directory_exn ezfio_filename);
+
+    let libint_dir =
+      Filename.concat ezfio_filename "libint" 
+    in
+
+    let () =
+      match Sys.is_directory libint_dir with
+      | `Yes -> ()
+      | `No -> Unix.mkdir libint_dir
+      | `Unknown -> failwith ("Unable to tell if "^libint_dir^" exists.")
+    in
+
+    write_xyz_file libint_dir;
+    write_basis_file libint_dir
+
+
diff --git a/ocaml/Molecule.ml b/ocaml/Molecule.ml
index f0800f7f..a9d73432 100644
--- a/ocaml/Molecule.ml
+++ b/ocaml/Molecule.ml
@@ -85,7 +85,7 @@ let name m =
   String.concat (result)
 
 
-let to_string m =
+let to_string_general ~f m = 
   let { nuclei  ; elec_alpha ; elec_beta } = m
   in
   let n =
@@ -94,10 +94,15 @@ let to_string m =
   let title =
      name m
   in
-  [ Int.to_string n ; title ] @ 
-   (List.map ~f:(fun x -> Atom.to_string Units.Angstrom x) nuclei)
+  [ Int.to_string n ; title ] @  (List.map ~f nuclei)
   |> String.concat ~sep:"\n"
 
+let to_string =
+  to_string_general ~f:(fun x -> Atom.to_string Units.Angstrom x)
+
+let to_xyz = 
+  to_string_general ~f:Atom.to_xyz 
+
 
 let of_xyz_string
     ?(charge=(Charge.of_int 0)) ?(multiplicity=(Multiplicity.of_int 1))
diff --git a/ocaml/Molecule.mli b/ocaml/Molecule.mli
index 1a3d9715..f81f28a3 100644
--- a/ocaml/Molecule.mli
+++ b/ocaml/Molecule.mli
@@ -20,6 +20,7 @@ val name : t -> string
 
 (** Conversion for printing *)
 val to_string : t -> string
+val to_xyz    : t -> string
 
 
 (** Creates a molecule from an xyz file *)
diff --git a/ocaml/TaskServer.mli b/ocaml/TaskServer.mli
new file mode 100644
index 00000000..f16ddaab
--- /dev/null
+++ b/ocaml/TaskServer.mli
@@ -0,0 +1,84 @@
+type t =
+{
+    queue           : Queuing_system.t ;
+    state           : Message.State.t option ;
+    address_tcp     : Address.Tcp.t option ;
+    address_inproc  : Address.Inproc.t option ;
+    psi             : Message.Psi.t option;
+    progress_bar    : Progress_bar.t option ;
+    running         : bool;
+}
+
+
+(** {1} Debugging *)
+
+(** Fetch the QP_TASK_DEBUG environment variable *)
+val debug_env : bool
+
+(** Print a debug message *)
+val debug : string -> unit
+
+(** {1} ZMQ *)
+
+(** ZeroMQ context *)
+val zmq_context : ZMQ.Context.t
+
+(** Bind a ZMQ socket *)
+val bind_socket :
+  socket_type:string -> socket:'a ZMQ.Socket.t -> address:string -> unit
+
+(** Name of the host on which the server runs *)
+val hostname : string lazy_t
+
+(** IP address of the current host *)
+val ip_address : string lazy_t
+
+(** Standard messages *)
+val reply_ok : [> `Req ] ZMQ.Socket.t -> unit
+val reply_wrong_state : [> `Req ] ZMQ.Socket.t -> unit
+
+(** Stop server *)
+val stop : port:int -> unit
+
+(** {1} Server functions *)
+
+(** Create a new job *)
+val new_job : Message.Newjob_msg.t -> t -> [> `Req ] ZMQ.Socket.t -> t
+
+(** Finish a running job *)
+val end_job : Message.Endjob_msg.t -> t -> [> `Req ] ZMQ.Socket.t -> t
+
+(** Connect a client *)
+val connect: Message.Connect_msg.t -> t -> [> `Req ] ZMQ.Socket.t -> t
+
+(** Disconnect a client *)
+val disconnect: Message.Disconnect_msg.t -> t -> [> `Req ] ZMQ.Socket.t -> t
+
+(** Add a task to the pool *)
+val add_task: Message.AddTask_msg.t -> t -> [> `Req ] ZMQ.Socket.t -> t
+
+(** Mark the task as done by the client *)
+val task_done: Message.TaskDone_msg.t -> t -> [> `Req ] ZMQ.Socket.t -> t
+
+(** Delete a task when it has been pulled by the collector *)
+val del_task: Message.DelTask_msg.t -> t -> [> `Req ] ZMQ.Socket.t -> t
+
+(** The client get a new task to execute *)
+val get_task: Message.GetTask_msg.t -> t -> [> `Req ] ZMQ.Socket.t -> t
+
+(** Terminate server *)
+val terminate : t -> [> `Req ] ZMQ.Socket.t -> t
+
+(** Put a wave function in the task server *)
+val put_psi :
+   Message.PutPsi_msg.t -> string list -> t -> [> `Req ] ZMQ.Socket.t -> t
+
+(** Get the wave function stored in the task server *)
+val get_psi : Message.GetPsi_msg.t -> t -> [> `Req ] ZMQ.Socket.t -> t
+
+(** Reply an Error message *)
+val error : string -> t -> [> `Req ] ZMQ.Socket.t -> t
+
+(** Run server *)
+val run : port:int -> unit
+
diff --git a/ocaml/_tags b/ocaml/_tags
index fd4c4804..6570ddca 100644
--- a/ocaml/_tags
+++ b/ocaml/_tags
@@ -1,3 +1,3 @@
-true: package(core,sexplib.syntax,cryptokit,ZMQ)
+true: package(core,sexplib,pa_sexp_conv,cryptokit,ZMQ)
 true: thread
 false: profile
diff --git a/plugins/Hartree_Fock/debug_libinit.irp.f b/plugins/Hartree_Fock/debug_libint.irp.f
similarity index 68%
rename from plugins/Hartree_Fock/debug_libinit.irp.f
rename to plugins/Hartree_Fock/debug_libint.irp.f
index 586f393e..bfbb4027 100644
--- a/plugins/Hartree_Fock/debug_libinit.irp.f
+++ b/plugins/Hartree_Fock/debug_libint.irp.f
@@ -1,20 +1,10 @@
  program debug_libint
-   use libint_module
 
    implicit none
    double precision :: ao_bielec_integral
 
-   integer, allocatable :: s2bf(:)
    double precision, allocatable :: buffer_int(:)
 
-   call init_libint(trim(ezfio_filename)//char(0))
-
-   integer :: nb_shell_f
-   nb_shell_f = get_nb_shell()
-
-   allocate(s2bf(2*nb_shell_f))
-   call map_shell_to_basis_function_interval(2*nb_shell_f,s2bf)
-
    integer :: s1, s2,s3,s4
    integer :: bf1,bf2,bf3,bf4
    integer :: bf1_begin,bf2_begin,bf3_begin,bf4_begin
@@ -26,30 +16,30 @@
    ! Loop over the shell !
    ! =================== !
 
-   do s1 = 1, nb_shell_f
+   do s1 = 1, shell_num
 
-      print*, s1, "/", nb_shell_f
+      print*, s1, "/", shell_num
 
-      bf1_begin = s2bf(2*s1-1)
-      bf1_end = s2bf(2*s1)
+      bf1_begin = shell_idx(1,s1)
+      bf1_end = shell_idx(2,s1)
       n1 = 1 + bf1_end - bf1_begin
    
-      do s2 = 1, nb_shell_f
+      do s2 = 1, shell_num
    
-         bf2_begin = s2bf(2*s2-1)
-         bf2_end = s2bf(2*s2)
+         bf2_begin = shell_idx(1,s2)
+         bf2_end = shell_idx(2,s2)
          n2 = 1 + bf2_end - bf2_begin
    
-         do s3 = 1, nb_shell_f
+         do s3 = 1, shell_num
      
-            bf3_begin = s2bf(2*s3-1)
-            bf3_end = s2bf(2*s3)
+            bf3_begin = shell_idx(1,s3)
+            bf3_end = shell_idx(2,s3)
             n3 = 1 + bf3_end - bf3_begin
    
-            do s4 = 1, nb_shell_f
+            do s4 = 1, shell_num
    
-               bf4_begin = s2bf(2*s4-1)
-               bf4_end = s2bf(2*s4)     
+               bf4_begin = shell_idx(1,s4)
+               bf4_end = shell_idx(2,s4)     
                n4 = 1 + bf4_end - bf4_begin
    
                ! ========================== !
@@ -93,19 +83,19 @@
                            libint = buffer_int(f1234) * norm
 
                            !Verify with the manu's one
-!                           ref = ao_bielec_integral(bf1,bf2,bf3,bf4)
-!   
-!                           if ( (ABS(ABS(ref) - ABS(libint)).GE.1e-6) )  THEN
-!
-!                              print*, bf1,bf2,bf3,bf4
-!                              print*,"r", ref
-!                              print*,"l", libint
-!                              print*,"r/l", ref/libint
-!                              print*,"l/r", libint/ref
-!                              print*,"n", norm
-!
-!                              call exit(1)
-!                           end if
+                           ref = ao_bielec_integral(bf1,bf2,bf3,bf4)
+   
+                           if ( (ABS(ABS(ref) - ABS(libint)).GE.1e-6) )  THEN
+
+                              print*, bf1,bf2,bf3,bf4
+                              print*,"r", ref
+                              print*,"l", libint
+                              print*,"r/l", ref/libint
+                              print*,"l/r", libint/ref
+                              print*,"n", norm
+
+                              call exit(1)
+                           end if
 
                          enddo
                      enddo
@@ -121,4 +111,4 @@
    enddo
    
    call finalize_libint()
- end debug_libint
+ end 
diff --git a/scripts/compilation/qp_create_ninja.py b/scripts/compilation/qp_create_ninja.py
index df2a1dff..946b184c 100755
--- a/scripts/compilation/qp_create_ninja.py
+++ b/scripts/compilation/qp_create_ninja.py
@@ -38,7 +38,7 @@ from qp_path import QP_ROOT, QP_SRC, QP_EZFIO
 LIB = "" # join(QP_ROOT, "lib", "rdtsc.o") 
 EZFIO_LIB = join(QP_ROOT, "lib", "libezfio_irp.a") 
 ZMQ_LIB = join(QP_ROOT, "lib", "libf77zmq.a") + " "  + join(QP_ROOT, "lib", "libzmq.a") + " -lstdc++ -lrt"
-INT_LIB = join(QP_ROOT, "libint","lib", ".libs", "libint2.a")
+INT_LIB = join(QP_ROOT, "install", "libint","lib", ".libs", "libint2.a")
 ROOT_BUILD_NINJA = join(QP_ROOT, "config", "build.ninja")
 
 header = r"""#
diff --git a/scripts/ezfio_interface/qp_edit_template b/scripts/ezfio_interface/qp_edit_template
index 408ca3f7..b580355b 100644
--- a/scripts/ezfio_interface/qp_edit_template
+++ b/scripts/ezfio_interface/qp_edit_template
@@ -6,7 +6,7 @@ open Core.Std;;
 
 WARNING 
 This file is autogenerad by
-`${{QP_ROOT}}/script/ezfio_interface/ei_handler.py`
+`${{QP_ROOT}}/scripts/ezfio_interface/ei_handler.py`
 *)
 
 
@@ -120,7 +120,7 @@ let set str s =
         | Nuclei           -> write Nuclei.(of_rst, write) s
         | Ao_basis         -> () (* TODO *)
         | Mo_basis         -> () (* TODO *)
-    end 
+    end
 ;;
 
 
@@ -169,7 +169,9 @@ let run check_only ezfio_filename =
   in
 
   (* Create the temp file *)
-  let temp_filename = create_temp_file ezfio_filename tasks in
+  let temp_filename =
+      create_temp_file ezfio_filename tasks
+  in
 
   (* Open the temp file with external editor *)
   let editor = 
@@ -191,9 +193,10 @@ let run check_only ezfio_filename =
       In_channel.input_all in_channel) 
   in
   List.iter ~f:(fun x -> set temp_string x) tasks;
+  Libint.write_files (!Ezfio.ezfio_filename);
 
   (* Remove temp_file *)
-  Sys.remove temp_filename;
+  Sys.remove temp_filename
 ;;
 
 
diff --git a/src/Integrals_Bielec/integral_bielec.cc b/src/Integrals_Bielec/integral_bielec.cc
index 1ea9f160..e63345f9 100644
--- a/src/Integrals_Bielec/integral_bielec.cc
+++ b/src/Integrals_Bielec/integral_bielec.cc
@@ -18,7 +18,7 @@
  */
 
 #if __cplusplus <= 199711L
-# error "Hartree-Fock test requires C++11 support"
+# error "C++11 support is required"
 #endif
 
 // standard C++ headers
@@ -244,4 +244,4 @@ void compute_ao_bielec_integrals_shell(int s1, int s2, int s3, int s4, int sze,
 
   for(auto i=0; i!=sze; i++)
     values[i] = buf_1234[i];
-  };
+};
diff --git a/src/Integrals_Monoelec/shell.irp.f b/src/Integrals_Monoelec/shell.irp.f
new file mode 100644
index 00000000..b91476e1
--- /dev/null
+++ b/src/Integrals_Monoelec/shell.irp.f
@@ -0,0 +1,30 @@
+use libint_module
+BEGIN_PROVIDER [ logical, libint_initialized ]
+ implicit none
+ BEGIN_DOC
+ ! if true, libint is initialized
+ END_DOC
+ call init_libint(trim(ezfio_filename)//char((0)))
+END_PROVIDER
+
+BEGIN_PROVIDER [ integer, shell_num ]
+ implicit none
+ BEGIN_DOC
+ ! Number of shells
+ END_DOC
+ PROVIDE libint_initialized
+ shell_num = get_nb_shell()
+
+END_PROVIDER
+
+
+BEGIN_PROVIDER [ integer, shell_idx, (2,shell_num) ]
+ implicit none
+ BEGIN_DOC
+ ! Contains the 1st and last AO index in each shell
+ END_DOC
+ PROVIDE libint_initialized
+ call map_shell_to_basis_function_interval(2*shell_num,shell_idx)
+END_PROVIDER
+
+

From 57709397d1a56f134f213a0573e70a64f3c09dfb Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Mon, 28 Mar 2016 23:45:25 +0200
Subject: [PATCH 11/24] Cleaning

---
 plugins/Hartree_Fock/debug_libint.irp.f     |  3 +-
 src/Integrals_Bielec/q_package.ezfio_config |  2 +
 src/Integrals_Monoelec/shell.irp.f          | 53 +++++++++++++--------
 3 files changed, 38 insertions(+), 20 deletions(-)

diff --git a/plugins/Hartree_Fock/debug_libint.irp.f b/plugins/Hartree_Fock/debug_libint.irp.f
index bfbb4027..14bfb33b 100644
--- a/plugins/Hartree_Fock/debug_libint.irp.f
+++ b/plugins/Hartree_Fock/debug_libint.irp.f
@@ -12,6 +12,7 @@
    integer :: n1,n2,n3,n4
    integer :: f1,f2,f3,f4,f1234
 
+   PROVIDE has_libint
    ! =================== !
    ! Loop over the shell !
    ! =================== !
@@ -85,7 +86,6 @@
                            !Verify with the manu's one
                            ref = ao_bielec_integral(bf1,bf2,bf3,bf4)
    
-                           if ( (ABS(ABS(ref) - ABS(libint)).GE.1e-6) )  THEN
 
                               print*, bf1,bf2,bf3,bf4
                               print*,"r", ref
@@ -94,6 +94,7 @@
                               print*,"l/r", libint/ref
                               print*,"n", norm
 
+                           if ( (ABS(ABS(ref) - ABS(libint)) >= 1.e-6) )  THEN
                               call exit(1)
                            end if
 
diff --git a/src/Integrals_Bielec/q_package.ezfio_config b/src/Integrals_Bielec/q_package.ezfio_config
index 8c64c790..35cba011 100644
--- a/src/Integrals_Bielec/q_package.ezfio_config
+++ b/src/Integrals_Bielec/q_package.ezfio_config
@@ -4,3 +4,5 @@ work
 save
   empty     logical
 
+libint
+  empty     logical
diff --git a/src/Integrals_Monoelec/shell.irp.f b/src/Integrals_Monoelec/shell.irp.f
index b91476e1..6972bbc3 100644
--- a/src/Integrals_Monoelec/shell.irp.f
+++ b/src/Integrals_Monoelec/shell.irp.f
@@ -1,30 +1,45 @@
 use libint_module
-BEGIN_PROVIDER [ logical, libint_initialized ]
- implicit none
- BEGIN_DOC
- ! if true, libint is initialized
- END_DOC
- call init_libint(trim(ezfio_filename)//char((0)))
+BEGIN_PROVIDER [ logical, has_libint ]
+  implicit none
+  BEGIN_DOC
+  ! If true, use libint
+  END_DOC
+  character                      :: y
+  call getenv('QP_LIBINT', y)
+  if (y=='1') then
+    has_libint = .True.
+    call init_libint(trim(ezfio_filename)//char((0)))
+  else
+    PROVIDE ezfio_filename
+    has_libint = .False.
+  endif
+    
 END_PROVIDER
 
 BEGIN_PROVIDER [ integer, shell_num ]
- implicit none
- BEGIN_DOC
- ! Number of shells
- END_DOC
- PROVIDE libint_initialized
- shell_num = get_nb_shell()
-
+  implicit none
+  BEGIN_DOC
+  ! Number of shells
+  END_DOC
+  if (has_libint) then
+    shell_num = get_nb_shell()
+  else
+    stop 'shell_num not implemented without libint'
+  endif
+  
 END_PROVIDER
 
 
 BEGIN_PROVIDER [ integer, shell_idx, (2,shell_num) ]
- implicit none
- BEGIN_DOC
- ! Contains the 1st and last AO index in each shell
- END_DOC
- PROVIDE libint_initialized
- call map_shell_to_basis_function_interval(2*shell_num,shell_idx)
+  implicit none
+  BEGIN_DOC
+  ! Contains the 1st and last AO index in each shell
+  END_DOC
+  if (has_libint) then
+    call map_shell_to_basis_function_interval(2*shell_num,shell_idx)
+  else
+    stop 'shell_idx not implemented without libint'
+  endif
 END_PROVIDER
 
 

From 11493e7082692d49f8bd3e8191aab7c17b328c4a Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Tue, 29 Mar 2016 16:00:02 +0200
Subject: [PATCH 12/24] Repaired Ocaml installation

---
 install/scripts/install_ocaml.sh | 3 ++-
 ocaml/_tags                      | 2 +-
 2 files changed, 3 insertions(+), 2 deletions(-)

diff --git a/install/scripts/install_ocaml.sh b/install/scripts/install_ocaml.sh
index 234cd09f..a7462b2e 100755
--- a/install/scripts/install_ocaml.sh
+++ b/install/scripts/install_ocaml.sh
@@ -5,7 +5,8 @@ QP_ROOT=$PWD
 cd -
 
 # Normal installation
-PACKAGES="core cryptokit ocamlfind sexplib pa_sexp_conv ZMQ"
+PACKAGES="core cryptokit ocamlfind sexplib ZMQ"
+#ppx_sexp_conv
 
 # Needed for ZeroMQ
 export C_INCLUDE_PATH="${QP_ROOT}"/lib:"${C_INCLUDE_PATH}"
diff --git a/ocaml/_tags b/ocaml/_tags
index 6570ddca..3f5cd9b6 100644
--- a/ocaml/_tags
+++ b/ocaml/_tags
@@ -1,3 +1,3 @@
-true: package(core,sexplib,pa_sexp_conv,cryptokit,ZMQ)
+true: package(core,cryptokit,ZMQ,sexplib.syntax)
 true: thread
 false: profile

From 1754dfaca75b1ac42f3ef58cfc2ab0792ecc4d84 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Sun, 3 Apr 2016 17:08:34 +0200
Subject: [PATCH 13/24] Added Trail-Needs pseudopotentials

---
 data/pseudo/tn_df | 644 ++++++++++++++++++++++++++++++++++++++++++++++
 data/pseudo/tn_hf | 644 ++++++++++++++++++++++++++++++++++++++++++++++
 2 files changed, 1288 insertions(+)
 create mode 100644 data/pseudo/tn_df
 create mode 100644 data/pseudo/tn_hf

diff --git a/data/pseudo/tn_df b/data/pseudo/tn_df
new file mode 100644
index 00000000..89334e23
--- /dev/null
+++ b/data/pseudo/tn_df
@@ -0,0 +1,644 @@
+H GEN 0 2
+6
+            1.00000000    1    34.44662515    
+           -0.89096601    2    40.13885591    
+           -4.35250792    2    24.66307521    
+          -11.58011743    2    20.49225491    
+           12.58011743    2    30.23909011    
+           34.44662515    3    22.28419700    
+6
+         -262.22422461    2    17.87367530    
+          258.22981252    2    28.75598991    
+         5613.63467960    2    19.10096571    
+        -4192.30569417    2    18.88256059    
+        -1341.04802395    2    20.95302325    
+          -79.28421640    2    34.10653707    
+6
+         -199.48848662    2    37.85954681    
+          197.31066276    2    28.79454664    
+      4870247.22276531    2    40.22839783    
+     -5277181.77014563    2    40.34690459    
+      -196566.81095176    2    39.13989706    
+       603502.35555458    2    40.91315002    
+
+He GEN 0 2
+6
+            2.00000000    1    22.64777484    
+           -0.00700692    2    23.54196640    
+           -8.90169316    2    18.71556903    
+          113.56926776    2    15.15150658    
+         -112.56926776    2    13.80465850    
+           45.29554968    3    12.54192267    
+6
+          747.63794984    2    13.33611411    
+         -753.70091072    2    23.45392111    
+         -397.08293819    2    12.23651194    
+           10.35341837    2    14.87987639    
+        -1430.53848568    2    18.32138342    
+         1818.26602949    2    21.24054054    
+6
+          305.67933642    2    21.32319132    
+         -307.98355807    2    12.22370696    
+         5957.66379729    2    14.11720170    
+        -6099.62872267    2    14.41269814    
+          523.59639310    2    17.66028106    
+         -380.63505659    2    21.52626637    
+
+Li GEN 2 2
+6
+            1.00000000    1    0.78732101    
+           -2.23999912    2    0.79224763    
+            0.10376190    2    1.79622268    
+            4.27489122    2    1.83637465    
+           -3.27489122    2    1.91213904    
+            0.78732101    3    0.79291624    
+6
+          256.80790655    2    1.78312879    
+         -255.81956741    2    0.95553059    
+           90.30361668    2    0.87617279    
+          272.13155048    2    1.09621549    
+         -180.73373018    2    1.43900642    
+         -180.70146573    2    1.83085147    
+6
+           -4.80714862    2    1.53942961    
+            3.36281864    2    0.84742021    
+         -305.38012622    2    0.78976831    
+         -509.40184487    2    0.98031681    
+          436.16121675    2    0.81548364    
+          379.61797456    2    1.02582853    
+
+Be GEN 2 2
+6
+            2.00000000    1    1.20639978    
+           -5.40313229    2    1.18425537    
+            1.72394027    2    2.81826911    
+            2.83884922    2    2.37513515    
+           -1.83884922    2    2.82920954    
+            2.41279956    3    1.18219335    
+6
+        -1045.63679908    2    2.59240356    
+         1047.85482764    2    1.41685787    
+        -1899.15859219    2    1.48536566    
+         1398.06780686    2    1.70076501    
+         -696.13481389    2    2.03898674    
+         1198.22571139    2    2.57766211    
+6
+          630.90931326    2    1.84421403    
+         -632.78437074    2    1.13419132    
+          441.35012255    2    1.13393716    
+          435.97021325    2    1.22419150    
+         -353.63284449    2    1.39760436    
+         -522.69065435    2    1.88595068    
+
+B GEN 2 2
+6
+            3.00000000    1    2.72292969    
+          -11.78419674    2    2.41356794    
+            5.22993640    2    4.60628004    
+            0.42834165    2    3.81569642    
+            0.57165835    2    4.75281449    
+            8.16878907    3    2.42655010    
+6
+         -260.26050710    2    2.55536939    
+          265.37594882    2    4.54575013    
+           76.89512909    2    2.14992133    
+          -57.25691791    2    2.71845869    
+         4293.37943873    2    3.54567059    
+        -4312.01708538    2    3.65811356    
+6
+          236.98381086    2    3.86703012    
+         -239.59777090    2    2.15409783    
+         4347.09682018    2    2.51320631    
+        -4637.07702775    2    2.58243237    
+          786.10765740    2    3.15459528    
+         -495.13181880    2    3.69673537    
+
+C GEN 2 2
+6
+            4.00000000    1    6.85914037    
+          -69.31783111    2    7.66877502    
+           58.73619595    2    8.89164866    
+           -5.11066199    2    4.63398124    
+            6.11066199    2    5.40104250    
+           27.43656147    3    6.79273179    
+6
+          430.61454744    2    8.62389774    
+         -421.35054055    2    5.03244470    
+       -33212.40034531    2    6.89861917    
+           44.12655159    2    3.96628687    
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+N GEN 2 2
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+K GEN 18 2
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+V GEN 18 2
+6
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+6
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+6
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+
+Cr GEN 18 2
+6
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+6
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+
+Mn GEN 18 2
+6
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+6
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+Fe GEN 18 2
+6
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+6
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+Co GEN 18 2
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+Ni GEN 18 2
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+Cu GEN 18 2
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+Ga GEN 28 2
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+Ge GEN 28 2
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+As GEN 28 2
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+Se GEN 28 2
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+6
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+6
+         -494.70169718    2    5.76331362    
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+6
+          -73.83484449    2    5.20603747    
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+       -40873.21549348    2    3.08586486    
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+
diff --git a/data/pseudo/tn_hf b/data/pseudo/tn_hf
new file mode 100644
index 00000000..ca64435a
--- /dev/null
+++ b/data/pseudo/tn_hf
@@ -0,0 +1,644 @@
+H GEN 0 2
+6
+            1.00000000    1    33.97261756    
+           -5.73227574    2    41.31028903    
+           -0.09126064    2    25.25940941    
+          -20.89980944    2    22.55290552    
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+6
+         -792.10375913    2    18.05333002    
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+6
+           20.17177614    2    43.35000000    
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+         -250.69197995    2    42.07548166    
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+           81.48044293    2    43.35000000    
+
+He GEN 0 2
+6
+            2.00000000    1    20.98762121    
+          -33.61186426    2    22.14709418    
+           24.51669349    2    23.61790706    
+          130.14113834    2    15.38761786    
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+6
+         1056.41263785    2    13.17618363    
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+6
+          428.21432838    2    21.71652417    
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+        -7501.20178041    2    14.34477832    
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+
+Li GEN 2 2
+6
+            1.00000000    1    0.78732101    
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+6
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+6
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+
+Be GEN 2 2
+6
+            2.00000000    1    1.20639978    
+           -5.40210132    2    1.18425537    
+            1.72285109    2    2.81826911    
+            2.83477794    2    2.37513515    
+           -1.83477794    2    2.82920954    
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+6
+        -1045.56923435    2    2.59240549    
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+        -1899.02207714    2    1.48536195    
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+         -696.17508584    2    2.03898393    
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+6
+          630.77503458    2    1.84421403    
+         -632.64959849    2    1.13419132    
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+          435.76647651    2    1.22419150    
+         -353.48689426    2    1.39760436    
+         -522.59133089    2    1.88595068    
+
+B GEN 2 2
+6
+            3.00000000    1    2.72292969    
+          -11.77602579    2    2.41356794    
+            5.22133296    2    4.60628004    
+            0.40709712    2    3.81569642    
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+6
+         -259.65579181    2    2.54943794    
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+        -4294.91608677    2    3.65732479    
+6
+          236.40878048    2    3.85965228    
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+          782.08428825    2    3.14947869    
+         -491.84514677    2    3.69136935    
+
+C GEN 2 2
+6
+            4.00000000    1    6.85924392    
+          -68.83281650    2    7.67473342    
+           58.31001518    2    8.89832626    
+           -5.23010100    2    4.63334409    
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+6
+        15927.37261280    2    7.83879438    
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+6
+      -153360.42295057    2    4.77965478    
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+       -50035.07991665    2    8.01352516    
+       266903.80850142    2    7.30461659    
+
+N GEN 2 2
+6
+            5.00000000    1    11.01983025    
+         -745.67280403    2    7.70260962    
+          729.30210222    2    7.83791198    
+           -3.61639106    2    8.41784728    
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+6
+          190.73305357    2    10.95092720    
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+6
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+       -14307.35309373    2    6.69426410    
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+
+O GEN 2 2
+6
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+          -28.03502457    2    6.05347085    
+           11.15565054    2    5.51487970    
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+6
+        -9301.89903913    2    7.28355994    
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+6
+         1682.75815189    2    6.93414347    
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+        -8787.11179775    2    8.69956320    
+         7632.94108771    2    8.89513889    
+          306.69604455    2    4.97067782    
+
+F GEN 2 2
+6
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+           -6.34751135    2    13.25777643    
+          -15.15415075    2    18.76649923    
+          -34.29784879    2    10.97564997    
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+6
+         3851.10542697    2    18.85020393    
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+6
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+         -424.59591732    2    14.47166344    
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+
+Ne GEN 2 2
+6
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+         1792.30188007    2    14.45374325    
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+6
+        -3233.03788910    2    12.39056574    
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+6
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+
+K GEN 18 2
+6
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+6
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+6
+      5177368.01138896    2    0.56835236    
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+
+Ca GEN 18 2
+6
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+6
+       -34706.02643508    2    0.85912364    
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+6
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+    687248189.41960287    2    0.50000000    
+
+Sc GEN 18 2
+6
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+            3.54689568    2    11.85222547    
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+6
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+          -25.95178014    2    1.21300456    
+6
+           87.05758924    2    1.12946939    
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+         -125.49197853    2    1.19227023    
+
+Ti GEN 18 2
+6
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+6
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+6
+           49.26886952    2    4.65596397    
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+         -342.25486254    2    0.92182600    
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+
+V GEN 18 2
+6
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+            6.53716910    2    2.59423528    
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+6
+          194.57815114    2    8.18606241    
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+6
+           58.91069981    2    5.48333809    
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+            2.52953175    2    0.69388688    
+          109.28174657    2    1.01378564    
+         -100.68144081    2    1.02780261    
+
+Cr GEN 18 2
+6
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+           -3.09900314    2    0.98487638    
+          -44.94655388    2    6.96616660    
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+6
+         -526.12421414    2    1.73784849    
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+6
+           31.31844062    2    19.50625909    
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+          -81.88780266    2    15.20370471    
+          461.22634080    2    10.28610919    
+            1.00599253    2    29.84121604    
+         -379.34381792    2    10.93761710    
+
+Mn GEN 18 2
+6
+            7.00000000    1    15.05016398    
+           76.91199595    2    15.84783194    
+         -135.08366030    2    9.80426007    
+            5.12036990    2    21.62193241    
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+6
+            4.45077705    2    37.07900996    
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+6
+           43.65884288    2    39.18960573    
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+          -27.85882166    2    45.92825074    
+         -255.64090683    2    15.10051906    
+           11.08093098    2    0.96083847    
+
+Fe GEN 18 2
+6
+            8.00000000    1    20.13246747    
+           61.79343671    2    20.09868712    
+         -128.55600523    2    10.70685691    
+            4.84472314    2    28.79726611    
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+6
+          -20.21006220    2    30.42214774    
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+        11879.61125830    2    2.98725076    
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+6
+           52.35701571    2    38.26448010    
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+          -40.04038813    2    42.65213493    
+        -2140.34005623    2    14.44188153    
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+
+Co GEN 18 2
+6
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+            5.09540361    2    38.50128360    
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+6
+          -22.55314559    2    34.07535172    
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+6
+           61.92019742    2    38.11279103    
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+          -64.65478412    2    38.57519906    
+          439.30094674    2    13.98109833    
+           13.62664636    2    1.17046441    
+
+Ni GEN 18 2
+6
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+         -195.32353012    2    16.02128656    
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+            6.08469364    2    39.39261550    
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+6
+          636.14358475    2    21.00974643    
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+6
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+         -389.83846114    2    21.96153313    
+            1.91671522    2    49.74424984    
+           14.42906054    2    1.27579002    
+
+Cu GEN 18 2
+6
+           11.00000000    1    35.47715926    
+       -18105.91023962    2    21.73013363    
+        18011.23386368    2    21.83870561    
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+6
+          -51.41016015    2    31.92243640    
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+6
+           68.62159615    2    31.47726702    
+           10.70810140    2    4.95987737    
+          233.01753836    2    17.95562228    
+         -258.78181256    2    26.97191776    
+           12.01106739    2    46.85069031    
+           14.75422657    2    1.35614623    
+
+Zn GEN 18 2
+6
+           12.00000000    1    26.60492300    
+         -196.98442222    2    17.93401272    
+           89.18558790    2    36.25784521    
+            6.19159911    2    49.96784160    
+           -5.19159911    2    1.99109193    
+          319.25907600    3    19.77027094    
+6
+         -177.37971474    2    32.01501166    
+          269.42130045    2    23.08836163    
+        60361.29701582    2    4.67975974    
+      1343973.13568915    2    5.29114502    
+      -619902.07009680    2    5.11539109    
+      -784431.36064381    2    5.38368747    
+6
+           46.22045015    2    19.08371294    
+           43.98275320    2    50.00000000    
+          103.59052598    2    16.88459979    
+         -129.86700605    2    37.83300205    
+           11.83058445    2    5.11918008    
+           15.44716451    2    1.45112568    
+
+Ga GEN 28 2
+6
+            3.00000000    1    1.29464779    
+         1852.96920182    2    1.20541500    
+        -1856.15440251    2    1.17879070    
+         -513.51787928    2    1.21964580    
+          514.51787928    2    1.12868888    
+            3.88394338    3    1.06946118    
+6
+          -10.41248284    2    0.75266853    
+           13.44253658    2    0.82344143    
+      -163070.82529640    2    1.96346903    
+       118782.06261627    2    1.90761481    
+        72439.51450979    2    2.00432013    
+       -28149.75180125    2    1.83309310    
+6
+          -55.43707314    2    0.98715132    
+           55.68679311    2    1.18143237    
+           95.35935510    2    1.24163917    
+         -111.55606197    2    1.48647971    
+            6.22134153    2    1.87957113    
+           10.97737885    2    2.24689865    
+
+Ge GEN 28 2
+6
+            4.00000000    1    0.64699203    
+         1042.65966555    2    1.17600365    
+        -1045.50742663    2    1.40672708    
+         -522.21837337    2    1.06148136    
+          523.21837337    2    1.52689039    
+            2.58796812    3    0.70634661    
+6
+          298.52031462    2    1.37488700    
+         -295.91758286    2    3.05395101    
+       -65778.83466330    2    1.99750874    
+       253302.61962618    2    2.10159773    
+        25864.29161720    2    2.35028323    
+      -213387.07659768    2    2.16152517    
+6
+        -1416.87913796    2    1.43279054    
+         1416.49405157    2    1.27947333    
+        -4677.12774504    2    1.39756889    
+         6758.57740664    2    1.50728327    
+        -2630.12555402    2    1.70834188    
+          549.67778384    2    1.92912262    
+
+As GEN 28 2
+6
+            5.00000000    1    1.90897798    
+           -8.55267316    2    1.59326524    
+            3.44617934    2    1.10844459    
+           -8.94709126    2    1.02625257    
+            9.94709126    2    1.90897549    
+            9.54488990    3    1.18318262    
+6
+         -299.57003383    2    1.31601774    
+          303.89084920    2    0.88992491    
+        34018.91875930    2    0.82417957    
+       -44808.38727678    2    0.87058735    
+        19528.43031171    2    0.91644709    
+        -8737.95845690    2    0.77833472    
+6
+        46094.50987530    2    1.90902784    
+       -46093.10097169    2    1.56895782    
+        -1934.82978262    2    1.41134047    
+      -240427.05172601    2    1.84187044    
+        36043.17172862    2    1.53235052    
+       206319.71069040    2    1.81590910    
+
+Se GEN 28 2
+6
+            6.00000000    1    1.73885845    
+        -4868.76631948    2    3.10952817    
+         4860.07291481    2    2.76656612    
+       247376.94576273    2    2.93723435    
+      -247375.94576273    2    2.93039894    
+           10.43315069    3    1.80783830    
+6
+           43.48906338    2    1.54256367    
+          -36.07303722    2    1.99876644    
+        -1338.16209913    2    2.22244851    
+        88855.15492433    2    3.01653570    
+       -93322.17292948    2    3.00370283    
+         5806.18068397    2    2.62760372    
+6
+          101.24952978    2    1.51703915    
+          -96.89194467    2    1.50669503    
+         -561.81915381    2    2.17759706    
+         1474.30831735    2    2.47900419    
+       -87533.83638244    2    3.02701983    
+        86622.34849171    2    3.03071493    
+
+Br GEN 28 2
+6
+            7.00000000    1    1.29861066    
+           -8.22129971    2    1.15959643    
+            0.21335410    2    2.29768788    
+       -14617.16154553    2    2.88622041    
+        14618.16154553    2    2.88664159    
+            9.09027461    3    1.38987227    
+6
+         1993.56030565    2    1.99554365    
+        -1988.14839885    2    2.18330258    
+        62338.94920254    2    2.78298975    
+        91516.94063906    2    2.50252605    
+      -109846.25447802    2    2.70576408    
+       -44008.63516555    2    2.38434210    
+6
+           17.36412726    2    1.29580803    
+          -14.67327121    2    1.60078690    
+        -6128.76923065    2    2.16344915    
+        12563.02678529    2    2.26961184    
+          757.63553722    2    2.83383736    
+        -7190.89195704    2    2.41971949    
+
+Kr GEN 28 2
+6
+            8.00000000    1    6.82429532    
+         2245.94610147    2    4.82301962    
+        -2257.24927570    2    3.38163452    
+         1889.52842356    2    3.29088128    
+        -1888.52842356    2    4.98656184    
+           54.59436254    3    3.01373570    
+6
+        -2003.10975854    2    6.01573226    
+         2010.79212346    2    4.07497664    
+     13467772.94730707    2    4.47273823    
+    -18464141.82809087    2    4.45030979    
+     -2607955.84552628    2    4.28291762    
+      7604325.72641131    2    4.35368575    
+6
+        -6512.57971257    2    5.33963561    
+         6517.54562224    2    4.41831473    
+        55170.14413687    2    3.66247372    
+       -35314.20447418    2    3.56293692    
+       -27094.88743738    2    3.99199621    
+         7239.94695795    2    5.23539786    
+

From e125ab3e0e9ba0545b42ed08ea56475aa42c9326 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Sun, 3 Apr 2016 18:19:35 +0200
Subject: [PATCH 14/24] Added Trail-Needs small core pseudos

---
 data/pseudo/tn_df_sc | 290 +++++++++++++++++++++++++++++++++++++++++++
 1 file changed, 290 insertions(+)
 create mode 100644 data/pseudo/tn_df_sc

diff --git a/data/pseudo/tn_df_sc b/data/pseudo/tn_df_sc
new file mode 100644
index 00000000..be9f5fa9
--- /dev/null
+++ b/data/pseudo/tn_df_sc
@@ -0,0 +1,290 @@
+Sc GEN 12 2
+8
+ 1           18.44478556            9.00000000
+ 2            1.72227091          -28.08765281
+ 2           38.78217945            6.39250114
+ 3            4.25767220          135.57316128
+ 3           30.59237471           30.42990876
+ 4            3.04901650          732.69856731
+ 4            3.26586693         -839.18407578
+ 4           19.55311974          306.02608763
+8
+ 2           28.84167604           -0.66275990
+ 2            2.35022973           15.34001225
+ 3            2.36887926        -2135.70086146
+ 3            1.53860208         -272.32226474
+ 3            2.24659807         2408.02312621
+ 4            3.20659052          101.49528202
+ 4            1.65816906         2308.19070504
+ 4            1.70062176        -2392.74854053
+8
+ 2            1.38158346          253.56902450
+ 2            7.79906720         -244.79525414
+ 3            3.46268859          613.28437434
+ 3            1.44953060         -167.40250936
+ 3            4.19986338         -445.88186498
+ 4            2.84253773         -558.92885001
+ 4            8.10103826         -139.52186395
+ 4            5.29686620         -860.39715397
+
+Ti GEN 12 2
+8
+ 1           22.29649672           10.00000000
+ 2            6.07562013       -72305.15340277
+ 2            7.08549167        72279.39956641
+ 3            1.85317121           -5.38004642
+ 3           11.48488557          228.34501358
+ 4            6.58565089        72347.84359974
+ 4           10.79509368          -36.31015055
+ 4            4.36759114          524.90430538
+8
+ 2            1.90199524        -1486.27686725
+ 2            3.17280244         1504.05739312
+ 3            7.28185273         -346.63236251
+ 3            1.60782556          297.60206194
+ 3           31.70876802           49.03030057
+ 4            2.57136209         1363.17044217
+ 4           15.10326471          173.13661454
+ 4           10.51280239          408.87838151
+8
+ 2            4.79017059          770.58828172
+ 2           16.39428027         -760.06500844
+ 3            2.73641831         4131.47101858
+ 3            1.26533109           -2.86068712
+ 3            2.75566672        -4128.61033146
+ 4           13.54811035        -4681.55429918
+ 4            3.18165696         -216.64417046
+ 4            7.38011991        -3871.27097394
+
+V GEN 12 2
+8
+ 1            7.61152016           11.00000000
+ 2            3.39807975        -2254.24090893
+ 2            6.97361870         2224.02899636
+ 3            4.55862146   -110446453.80565737
+ 3            4.55862102    110446537.53237911
+ 4            3.96488312         3279.23908558
+ 4            5.79893896    110445429.80748074
+ 4            5.79892709   -110440859.60674113
+8
+ 2            1.90936932       793493.20383269
+ 2            1.96341714      -793472.27490442
+ 3            5.49944355         -208.86387558
+ 3            4.42141770          258.48298732
+ 3            2.27427679          -49.61911175
+ 4            1.93670396       -42873.55595686
+ 4           13.81929388      -750668.26686351
+ 4           13.81951796       750696.33209725
+8
+ 2            2.73920868          563.75098077
+ 2            8.34159772         -551.25384718
+ 3            6.86565518          565.60881231
+ 3            7.02672916         -552.54712531
+ 3            1.72160118          -13.06168700
+ 4            5.21722741          766.15325384
+ 4            3.64504781        -1341.96583800
+ 4            6.45896159        -2478.29367021
+
+Cr GEN 12 2
+8
+ 1           37.30558989           12.00000000
+ 2            2.72495980          -31.65683900
+ 2           82.35078893           -3.82112970
+ 3            5.03605834        -1340.05228092
+ 3            8.49223479         1787.71935961
+ 4            5.05934149         1670.38275859
+ 4           11.22316422         -297.67363866
+ 4           12.78798168        -1773.64577915
+8
+ 2            2.01494487         1321.32584937
+ 2            9.11769637        -1297.16280545
+ 3            2.74640213       172456.79432585
+ 3            2.73601029      -172130.54143941
+ 3            8.22966405         -326.25288644
+ 4            8.93660753         3318.19479259
+ 4            4.18996691        -4964.77333719
+ 4            8.08712175        -7518.15931266
+8
+ 2            2.13852920          426.08303476
+ 2            6.95873057         -410.95463497
+ 3           10.51865586       -26339.61341213
+ 3           10.59655900        27348.01671881
+ 3           12.57249470        -1008.40330668
+ 4            3.81958382        -1190.97633771
+ 4            2.30397730         -242.50982893
+ 4            8.50147041         -515.04540222
+
+Mn GEN 12 2
+8
+ 1            5.18371402           13.00000000
+ 2            5.06065032      -578541.89058487
+ 2            6.70792867       578503.38848415
+ 3            6.17952209       -51913.84692424
+ 3            6.17539491        51981.23520653
+ 4            6.42176078       363344.02202434
+ 4            5.85884127       267112.71548476
+ 4            5.30004030       322304.52239107
+8
+ 2            2.36735511         1419.16815158
+ 2           10.44777616        -1393.80593768
+ 3            3.38832573        90835.30824196
+ 3            3.33976449       -87236.54130341
+ 3            4.59371397        -3598.76693855
+ 4            4.53305698        -6244.54083570
+ 4            6.80451212         1227.60592152
+ 4            8.40561309        -6185.56255228
+8
+ 2            2.94114594         4024.75281098
+ 2            7.86104996        -4009.68099577
+ 3            5.47734943         6036.24229971
+ 3            7.26632213          597.55987937
+ 3            5.64966653        -6633.80217908
+ 4            4.35053539        -8536.73955532
+ 4            3.10976563        -2120.81538582
+ 4            6.88076377        -9025.36229250
+
+Fe GEN 12 2
+8
+ 1            5.12237041           14.00000000
+ 2            2.51511645          -40.17016318
+ 2           68.88205922           -1.31093574
+ 3            8.04518971          233.53970769
+ 3           11.87602774         -161.82652195
+ 4            5.09693593        -1791.82033120
+ 4            4.72210640         1599.45078669
+ 4            1.70594204            1.03695301
+8
+ 2            1.98046097           26.70612465
+ 2          129.99498266            0.57578912
+ 3            2.39996246         3039.39666376
+ 3            2.43500497        -3165.32503397
+ 3            5.42607639          125.92837021
+ 4            8.00515516         -291.65810402
+ 4            5.38996549          391.88052787
+ 4           21.57361672           27.51771082
+8
+ 2            2.73200743          624.99065580
+ 2            8.14205971         -610.14663705
+ 3            6.81776145         1017.89543597
+ 3           25.88593190          -40.92293045
+ 3            5.88766735         -976.97250552
+ 4            3.94271278        -1433.26030940
+ 4            2.68547503         -167.70300401
+ 4            8.24853344        -1659.40792313
+
+Co GEN 12 2
+8
+ 1            7.54679164           15.00000000
+ 2            3.67362404       144513.79744165
+ 2            4.84501436      -144558.25171900
+ 3            2.40342575          107.53071842
+ 3           26.17864786            5.67115611
+ 4            3.80837544       -58433.23776581
+ 4            4.51680318       -86187.09039425
+ 4            4.40937071       -24877.11683436
+8
+ 2            2.24610518           95.23258759
+ 2            5.03497074          -66.50913381
+ 3            3.22714612         5039.10184384
+ 3            4.39051698       106438.82887427
+ 3            4.34028955      -111477.93071810
+ 4            3.35420522        -3416.23892647
+ 4            5.08283495      -108155.92422115
+ 4            5.04411598       111451.19401338
+8
+ 2            4.48956443          595.60664332
+ 2            7.69628175         -581.05689813
+ 3            3.90883087        -1377.49199281
+ 3            4.85597858          825.53641688
+ 3            2.42496884          551.95557593
+ 4            2.48937518         -403.44284159
+ 4            7.08237042          360.79216631
+ 4            7.01264199        -1755.31252545
+
+Ni GEN 12 2
+8
+ 1            7.69817381           16.00000000
+ 2            7.53303210         1050.11428773
+ 2           25.60798551        -1144.28791364
+ 3           13.90272560        13641.04856576
+ 3           14.02243059       -13517.87778478
+ 4            5.40919366          -99.93959073
+ 4           19.39187326       -14590.22326277
+ 4           10.04177364        -6702.20081903
+8
+ 2            3.00959957      -137324.04248861
+ 2            2.97820277       137399.59146577
+ 3            3.20429852       137895.50489379
+ 3            8.22563766        -1036.38091066
+ 3            3.17346613      -136859.12398313
+ 4           18.22958633         1370.72380067
+ 4            6.63637638         -904.80564965
+ 4            4.01705177        -4552.45338879
+8
+ 2           15.14825706         -315.28909178
+ 2            5.57172908          371.76324185
+ 3            2.88437623          471.27416207
+ 3            3.75784965          165.43855728
+ 3            3.41699124         -636.71271936
+ 4            5.67830819         -172.18113847
+ 4            2.70288433         -148.24251004
+ 4            8.91177457        -2384.29249546
+
+Cu GEN 12 2
+8
+ 1           14.72121260           17.00000000
+ 2          173.23217215            0.43564135
+ 2            2.58024469          -51.26559465
+ 3           80.09883693            3.82433122
+ 3            9.08368916          246.43628291
+ 4            4.49885474         6456.72306266
+ 4            4.56436500        -6459.98303523
+ 4           20.14135032          -53.55070822
+8
+ 2          104.42478595           -7.61322720
+ 2            3.64199543           38.51618543
+ 3           52.46064977          -12.00344193
+ 3            4.33410703          288.99573247
+ 3            8.38373584         -276.99229053
+ 4            3.01347300          876.14551285
+ 4            3.25680498        -1144.52462196
+ 4           59.52152812         -386.35474053
+8
+ 2           48.08520852          142.97388030
+ 2           49.90034500         -128.80933064
+ 3           11.18440029         -186.15554307
+ 3            5.04653753          180.45159943
+ 3           85.01391269            5.70394364
+ 4            3.06268644          101.90155258
+ 4            3.55821337         -238.17133323
+ 4           22.24622222          583.56858981
+
+Zn GEN 12 2
+8
+ 1           16.25309578           18.00000000
+ 2            3.04359000          -62.06001046
+ 2           52.31604625            8.22443626
+ 3            4.12635237          284.31836352
+ 3          129.68855961            8.23736049
+ 4            7.94323624        11442.99692797
+ 4            7.74821809       -11664.25528103
+ 4           34.44853266          462.64311342
+8
+ 2            3.16683649          140.30017448
+ 2           14.80839343         -108.24959569
+ 3           43.94225321           88.79372352
+ 3            3.34122685          949.52154936
+ 3            8.34153430        -1038.31527288
+ 4           18.34782011          780.81282740
+ 4            4.00418064        -1958.42831296
+ 4          597.07325481           18.92059615
+8
+ 2            5.16678579          664.93623774
+ 2           11.88724380         -651.12455824
+ 3            7.96788974          930.96426186
+ 3            5.27302550         -913.07841414
+ 3          127.63757255          -17.88584772
+ 4           37.54266998         3275.61040524
+ 4            9.90068894        -3957.43240479
+ 4           37.33250038        -3622.67126499
+

From 809cf9b0450e19e089057861502e484f896d064a Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Mon, 4 Apr 2016 11:48:13 +0200
Subject: [PATCH 15/24] Added more atoms in pseudo

---
 data/pseudo/tn_df | 141 ++++++++++++++++++++++++++++++++++++++++++++++
 data/pseudo/tn_hf | 141 ++++++++++++++++++++++++++++++++++++++++++++++
 2 files changed, 282 insertions(+)

diff --git a/data/pseudo/tn_df b/data/pseudo/tn_df
index 89334e23..2ba941be 100644
--- a/data/pseudo/tn_df
+++ b/data/pseudo/tn_df
@@ -642,3 +642,144 @@ Kr GEN 28 2
         43280.45283221    2    3.10363880    
         -3468.93856436    2    3.63224008    
 
+Al GEN 10 2
+6
+            3.00000000    1    0.91821413    
+          -12.79791788    2    1.10715442    
+            7.32796626    2    2.03989390    
+       -52053.92058080    2    2.04204466    
+        52054.92058080    2    2.04199047    
+            2.75464240    3    0.94029840    
+6
+          -42.72903905    2    1.99445589    
+           47.15203530    2    1.12469986    
+         3231.39534748    2    1.72843552    
+         -398.06113457    2    1.37872018    
+         6652.21368423    2    1.92811339    
+        -9484.54780105    2    1.87995009    
+6
+          830.07508675    2    1.87943518    
+         -827.97758021    2    1.42508183    
+        -1235.04705829    2    1.80941062    
+          -21.40768628    2    0.95469299    
+          154.21154335    2    1.20079877    
+         1103.24388863    2    1.53169350    
+
+Si GEN 10 2
+6
+            4.00000000    1    1.22418085    
+           40.72596063    2    2.05337336    
+          -48.11509746    2    1.71412850    
+          -37.28006653    2    2.41395005    
+           38.28006653    2    2.32084434    
+            4.89672339    3    1.35299631    
+6
+           -7.68509694    2    1.13070385    
+           13.98411213    2    1.16859753    
+      -116498.38332824    2    2.36994226    
+        -9121.48068622    2    2.16734100    
+        31941.11999828    2    2.44879942    
+        93679.74429067    2    2.32322104    
+6
+        41248.64599856    2    1.86811003    
+       -41245.51022334    2    2.10179754    
+          -60.37864776    2    1.33467919    
+         4180.55486914    2    2.29835912    
+      -142125.41164262    2    1.93345601    
+       138006.23630568    2    1.99192523    
+
+P GEN 10 2
+6
+            5.00000000    1    3.71332384    
+       -13724.87406260    2    3.31759335    
+        13714.20593187    2    3.65850189    
+       -19470.81568886    2    3.61426447    
+        19471.81568886    2    3.37579099    
+           18.56661922    3    2.21831587    
+6
+        -1411.99322697    2    3.20289077    
+         1421.31824558    2    2.14807352    
+       576236.74902855    2    2.65372234    
+      -397754.23263905    2    2.69778221    
+      -194403.08693812    2    2.58386669    
+        15921.57087605    2    2.99361065    
+6
+           64.03084909    2    2.59482433    
+          -58.63734715    2    3.43313766    
+          365.80442210    2    2.95557705    
+          -12.13895471    2    1.75387879    
+          158.27628825    2    3.69699906    
+         -510.94109430    2    3.15077203    
+
+S  GEN 10 2
+6
+            6.00000000    1    2.51977085    
+          -84.83332404    2    3.22007986    
+           70.54487302    2    4.71655238    
+         3581.56671658    2    4.39998291    
+        -3580.56671658    2    4.41784559    
+           15.11862509    3    2.54586294    
+6
+         -231.72652822    2    4.61819246    
+          244.26248418    2    2.30938314    
+         -920.53494189    2    2.65072450    
+         2410.83323256    2    3.31119070    
+        -2429.46016726    2    3.80226712    
+          940.16251250    2    4.46824294    
+6
+          957.88712772    2    4.48874898    
+         -950.12559451    2    3.37845034    
+         6481.05990210    2    3.83307173    
+         -157.23448173    2    1.92699416    
+          186.18956071    2    1.98946862    
+        -6509.01396292    2    3.99439281    
+
+Cl GEN 10 2
+6
+            7.00000000    1    6.06473582    
+         -454.17116717    2    5.57110302    
+          436.13184861    2    5.26917938    
+         -712.97599461    2    4.62455647    
+          713.97599461    2    4.94326867    
+           42.45315074    3    3.47635853    
+6
+         3561.38023524    2    4.48278574    
+        -3545.84042135    2    3.43372818    
+      -348465.51723117    2    3.74855830    
+        12627.08188052    2    3.20650110    
+       404246.19776785    2    3.70673786    
+       -68406.76197098    2    3.45681590    
+6
+           19.30024745    2    3.79400952    
+           -9.26766424    2    3.06020678    
+          508.81151546    2    4.47438492    
+           -7.59455659    2    2.43219723    
+         -757.15587217    2    4.97983429    
+          256.93953188    2    5.71145786    
+
+Ar GEN 10 2
+6
+            8.00000000    1    3.61306766    
+          326.13269394    2    4.01911273    
+         -346.66642426    2    5.31624938    
+        -7083.13498801    2    4.62848435    
+         7084.13498801    2    4.70295676    
+           28.90454131    3    3.84612203    
+6
+          323.59441180    2    3.28236424    
+         -306.35028843    2    3.72212609    
+        -6283.46399338    2    4.23452843    
+       435312.63926384    2    4.90386840    
+        20087.00527001    2    5.30220051    
+      -449115.17955704    2    4.93088566    
+6
+        -2470.88386165    2    5.66191962    
+         2481.68427537    2    4.62960722    
+        48097.69821672    2    2.45115265    
+       -48060.46858390    2    2.45082141    
+        -1386.79918148    2    4.23753203    
+         1350.57102634    2    6.12344921    
+
+
+
+
diff --git a/data/pseudo/tn_hf b/data/pseudo/tn_hf
index ca64435a..a036558a 100644
--- a/data/pseudo/tn_hf
+++ b/data/pseudo/tn_hf
@@ -642,3 +642,144 @@ Kr GEN 28 2
        -27094.88743738    2    3.99199621    
          7239.94695795    2    5.23539786    
 
+Al GEN 10 2
+6
+            3.00000000    1    0.90167530    
+          -12.07740634    2    1.08338853    
+            6.60507677    2    2.07851308    
+    -13877404.00590185    2    2.08053590    
+     13877405.00590186    2    2.08053570    
+            2.70502591    3    0.92748596    
+6
+          -41.26842670    2    2.04866185    
+           45.70193781    2    1.11866688    
+         2946.69575922    2    1.71721106    
+         -376.01922297    2    1.36753958    
+         4331.41613799    2    1.93292012    
+        -6901.09265568    2    1.86705782    
+6
+          504.79904464    2    1.88548919    
+         -502.69536383    2    1.42616967    
+         -769.46860271    2    1.80548694    
+          -17.66088618    2    0.95520911    
+          101.43853505    2    1.20112583    
+          686.69150206    2    1.52824179    
+
+Si GEN 10 2
+6
+            4.00000000    1    2.54461774    
+        -2902.58084906    2    2.24978528    
+         2895.18838752    2    2.53789008    
+         7161.72254279    2    2.34887222    
+        -7160.72254279    2    2.46336277    
+           10.17847098    3    1.52421025    
+6
+            4.24352962    2    1.08064949    
+            2.05989979    2    1.33341749    
+        88608.14855737    2    2.39993059    
+         -849.93508619    2    1.92845396    
+     -1434647.87047626    2    2.35634772    
+      1346890.65714548    2    2.35320332    
+6
+       -15264.86061936    2    1.82998100    
+        15267.99758945    2    1.91566514    
+           -0.49522434    2    1.35066217    
+         2807.17037795    2    2.16756956    
+         6912.45723497    2    1.79762600    
+        -9718.13169060    2    2.03990309    
+
+P GEN 10 2
+6
+            5.00000000    1    2.20104239    
+       -14571.76154266    2    3.30954781    
+        14561.08785293    2    3.65491917    
+       -21023.88213100    2    3.60582863    
+        21024.88213100    2    3.36814532    
+           11.00521195    3    2.06883762    
+6
+         -214.99423753    2    3.00175595    
+          224.31212541    2    1.90508764    
+        -1320.42895216    2    2.23252373    
+         2262.27394007    2    2.56842585    
+        -5217.11058123    2    3.22957222    
+         4276.26614237    2    3.32169865    
+6
+        -4655.41288683    2    1.51251059    
+         4660.80718311    2    1.51289861    
+         -994.25816078    2    3.31761981    
+          -19.30793578    2    2.04639527    
+          311.57919748    2    3.70626860    
+          702.98798215    2    3.09154453    
+
+S GEN 10 2
+6
+            6.00000000    1    3.76431332    
+          518.21506704    2    2.91975646    
+         -532.35656437    2    2.26777538    
+        14394.84387811    2    2.49556645    
+       -14393.84387811    2    2.51698479    
+           22.58587994    3    2.71241239    
+6
+         -104.19902150    2    4.55895180    
+          116.57081427    2    2.10503756    
+         -994.81335242    2    2.63814508    
+         2203.13414043    2    3.11140569    
+        -1617.61176296    2    3.62963239    
+          410.29160018    2    4.55921172    
+6
+          723.09548214    2    4.48128068    
+         -715.46568241    2    3.35956681    
+         9063.41201304    2    3.83857196    
+          -16.38228027    2    1.92699416    
+           44.06704522    2    2.30670170    
+        -9090.09577098    2    3.92706305    
+
+Cl GEN 10 2
+6
+            7.00000000    1    4.77392870    
+       719885.76609499    2    4.74019033    
+      -719903.82223984    2    4.74189768    
+       -37102.89380181    2    4.67979490    
+        37103.89380181    2    4.71510215    
+           33.41750090    3    3.29732864    
+6
+          959.05010082    2    5.01134618    
+         -943.54843009    2    3.64529189    
+        -6456.16063099    2    4.20510279    
+          637.70704529    2    2.74283267    
+        -1479.66774202    2    3.00605599    
+         7299.12201388    2    3.90198120    
+6
+         -121.63220275    2    3.86324469    
+          131.70125226    2    3.08695111    
+         5447.27282828    2    5.92092153    
+          -52.94814165    2    2.63467524    
+          559.83762330    2    5.08437179    
+        -5953.16139883    2    5.86183616    
+
+Ar GEN 10 2
+6
+            8.00000000    1    5.17746158    
+          -76.72264736    2    5.90884243    
+           56.16280755    2    3.53735685    
+         -660.63282107    2    4.53072721    
+          661.63282107    2    4.90879705    
+           41.41969264    3    3.95156133    
+6
+          496.48392385    2    3.21092458    
+         -479.29969508    2    3.39224537    
+       -12086.26924659    2    4.28061928    
+        37151.97923364    2    4.62803105    
+       496310.90908097    2    5.10487541    
+      -521375.61810527    2    5.08995306    
+6
+        -1901.02320099    2    5.53714820    
+         1911.87432982    2    4.52372637    
+         -127.53875733    2    2.45115265    
+          198.78501467    2    2.62001527    
+         -976.26297293    2    3.97593759    
+          906.01814260    2    6.12659776    
+
+
+
+

From 177bcb0854b5a70a774b716c24b12a981b5fb468 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Mon, 4 Apr 2016 12:25:47 +0200
Subject: [PATCH 16/24] Corrected pseudos

---
 data/pseudo/tn_df_sc | 482 ++++++++++++++++++++++---------------------
 1 file changed, 242 insertions(+), 240 deletions(-)

diff --git a/data/pseudo/tn_df_sc b/data/pseudo/tn_df_sc
index be9f5fa9..aa3234af 100644
--- a/data/pseudo/tn_df_sc
+++ b/data/pseudo/tn_df_sc
@@ -1,290 +1,292 @@
 Sc GEN 12 2
 8
- 1           18.44478556            9.00000000
- 2            1.72227091          -28.08765281
- 2           38.78217945            6.39250114
- 3            4.25767220          135.57316128
- 3           30.59237471           30.42990876
- 4            3.04901650          732.69856731
- 4            3.26586693         -839.18407578
- 4           19.55311974          306.02608763
+            9.00000000 1           18.44478556
+          -28.08765281 2            1.72227091
+            6.39250114 2           38.78217945
+          135.57316128 3            4.25767220
+           30.42990876 3           30.59237471
+          732.69856731 4            3.04901650
+         -839.18407578 4            3.26586693
+          306.02608763 4           19.55311974
 8
- 2           28.84167604           -0.66275990
- 2            2.35022973           15.34001225
- 3            2.36887926        -2135.70086146
- 3            1.53860208         -272.32226474
- 3            2.24659807         2408.02312621
- 4            3.20659052          101.49528202
- 4            1.65816906         2308.19070504
- 4            1.70062176        -2392.74854053
+           -0.66275990 2           28.84167604
+           15.34001225 2            2.35022973
+        -2135.70086146 3            2.36887926
+         -272.32226474 3            1.53860208
+         2408.02312621 3            2.24659807
+          101.49528202 4            3.20659052
+         2308.19070504 4            1.65816906
+        -2392.74854053 4            1.70062176
 8
- 2            1.38158346          253.56902450
- 2            7.79906720         -244.79525414
- 3            3.46268859          613.28437434
- 3            1.44953060         -167.40250936
- 3            4.19986338         -445.88186498
- 4            2.84253773         -558.92885001
- 4            8.10103826         -139.52186395
- 4            5.29686620         -860.39715397
+          253.56902450 2            1.38158346
+         -244.79525414 2            7.79906720
+          613.28437434 3            3.46268859
+         -167.40250936 3            1.44953060
+         -445.88186498 3            4.19986338
+         -558.92885001 4            2.84253773
+         -139.52186395 4            8.10103826
+         -860.39715397 4            5.29686620
 
 Ti GEN 12 2
 8
- 1           22.29649672           10.00000000
- 2            6.07562013       -72305.15340277
- 2            7.08549167        72279.39956641
- 3            1.85317121           -5.38004642
- 3           11.48488557          228.34501358
- 4            6.58565089        72347.84359974
- 4           10.79509368          -36.31015055
- 4            4.36759114          524.90430538
+           10.00000000 1           22.29649672
+       -72305.15340277 2            6.07562013
+        72279.39956641 2            7.08549167
+           -5.38004642 3            1.85317121
+          228.34501358 3           11.48488557
+        72347.84359974 4            6.58565089
+          -36.31015055 4           10.79509368
+          524.90430538 4            4.36759114
 8
- 2            1.90199524        -1486.27686725
- 2            3.17280244         1504.05739312
- 3            7.28185273         -346.63236251
- 3            1.60782556          297.60206194
- 3           31.70876802           49.03030057
- 4            2.57136209         1363.17044217
- 4           15.10326471          173.13661454
- 4           10.51280239          408.87838151
+        -1486.27686725 2            1.90199524
+         1504.05739312 2            3.17280244
+         -346.63236251 3            7.28185273
+          297.60206194 3            1.60782556
+           49.03030057 3           31.70876802
+         1363.17044217 4            2.57136209
+          173.13661454 4           15.10326471
+          408.87838151 4           10.51280239
 8
- 2            4.79017059          770.58828172
- 2           16.39428027         -760.06500844
- 3            2.73641831         4131.47101858
- 3            1.26533109           -2.86068712
- 3            2.75566672        -4128.61033146
- 4           13.54811035        -4681.55429918
- 4            3.18165696         -216.64417046
- 4            7.38011991        -3871.27097394
+          770.58828172 2            4.79017059
+         -760.06500844 2           16.39428027
+         4131.47101858 3            2.73641831
+           -2.86068712 3            1.26533109
+        -4128.61033146 3            2.75566672
+        -4681.55429918 4           13.54811035
+         -216.64417046 4            3.18165696
+        -3871.27097394 4            7.38011991
 
 V GEN 12 2
 8
- 1            7.61152016           11.00000000
- 2            3.39807975        -2254.24090893
- 2            6.97361870         2224.02899636
- 3            4.55862146   -110446453.80565737
- 3            4.55862102    110446537.53237911
- 4            3.96488312         3279.23908558
- 4            5.79893896    110445429.80748074
- 4            5.79892709   -110440859.60674113
+           11.00000000 1            7.61152016
+        -2254.24090893 2            3.39807975
+         2224.02899636 2            6.97361870
+   -110446453.80565737 3            4.55862146
+    110446537.53237911 3            4.55862102
+         3279.23908558 4            3.96488312
+    110445429.80748074 4            5.79893896
+   -110440859.60674113 4            5.79892709
 8
- 2            1.90936932       793493.20383269
- 2            1.96341714      -793472.27490442
- 3            5.49944355         -208.86387558
- 3            4.42141770          258.48298732
- 3            2.27427679          -49.61911175
- 4            1.93670396       -42873.55595686
- 4           13.81929388      -750668.26686351
- 4           13.81951796       750696.33209725
+       793493.20383269 2            1.90936932
+      -793472.27490442 2            1.96341714
+         -208.86387558 3            5.49944355
+          258.48298732 3            4.42141770
+          -49.61911175 3            2.27427679
+       -42873.55595686 4            1.93670396
+      -750668.26686351 4           13.81929388
+       750696.33209725 4           13.81951796
 8
- 2            2.73920868          563.75098077
- 2            8.34159772         -551.25384718
- 3            6.86565518          565.60881231
- 3            7.02672916         -552.54712531
- 3            1.72160118          -13.06168700
- 4            5.21722741          766.15325384
- 4            3.64504781        -1341.96583800
- 4            6.45896159        -2478.29367021
+          563.75098077 2            2.73920868
+         -551.25384718 2            8.34159772
+          565.60881231 3            6.86565518
+         -552.54712531 3            7.02672916
+          -13.06168700 3            1.72160118
+          766.15325384 4            5.21722741
+        -1341.96583800 4            3.64504781
+        -2478.29367021 4            6.45896159
 
 Cr GEN 12 2
 8
- 1           37.30558989           12.00000000
- 2            2.72495980          -31.65683900
- 2           82.35078893           -3.82112970
- 3            5.03605834        -1340.05228092
- 3            8.49223479         1787.71935961
- 4            5.05934149         1670.38275859
- 4           11.22316422         -297.67363866
- 4           12.78798168        -1773.64577915
+           12.00000000 1           37.30558989
+          -31.65683900 2            2.72495980
+           -3.82112970 2           82.35078893
+        -1340.05228092 3            5.03605834
+         1787.71935961 3            8.49223479
+         1670.38275859 4            5.05934149
+         -297.67363866 4           11.22316422
+        -1773.64577915 4           12.78798168
 8
- 2            2.01494487         1321.32584937
- 2            9.11769637        -1297.16280545
- 3            2.74640213       172456.79432585
- 3            2.73601029      -172130.54143941
- 3            8.22966405         -326.25288644
- 4            8.93660753         3318.19479259
- 4            4.18996691        -4964.77333719
- 4            8.08712175        -7518.15931266
+         1321.32584937 2            2.01494487
+        -1297.16280545 2            9.11769637
+       172456.79432585 3            2.74640213
+      -172130.54143941 3            2.73601029
+         -326.25288644 3            8.22966405
+         3318.19479259 4            8.93660753
+        -4964.77333719 4            4.18996691
+        -7518.15931266 4            8.08712175
 8
- 2            2.13852920          426.08303476
- 2            6.95873057         -410.95463497
- 3           10.51865586       -26339.61341213
- 3           10.59655900        27348.01671881
- 3           12.57249470        -1008.40330668
- 4            3.81958382        -1190.97633771
- 4            2.30397730         -242.50982893
- 4            8.50147041         -515.04540222
+          426.08303476 2            2.13852920
+         -410.95463497 2            6.95873057
+       -26339.61341213 3           10.51865586
+        27348.01671881 3           10.59655900
+        -1008.40330668 3           12.57249470
+        -1190.97633771 4            3.81958382
+         -242.50982893 4            2.30397730
+         -515.04540222 4            8.50147041
 
 Mn GEN 12 2
 8
- 1            5.18371402           13.00000000
- 2            5.06065032      -578541.89058487
- 2            6.70792867       578503.38848415
- 3            6.17952209       -51913.84692424
- 3            6.17539491        51981.23520653
- 4            6.42176078       363344.02202434
- 4            5.85884127       267112.71548476
- 4            5.30004030       322304.52239107
+           13.00000000 1            5.18371402
+      -578541.89058487 2            5.06065032
+       578503.38848415 2            6.70792867
+       -51913.84692424 3            6.17952209
+        51981.23520653 3            6.17539491
+       363344.02202434 4            6.42176078
+       267112.71548476 4            5.85884127
+       322304.52239107 4            5.30004030
 8
- 2            2.36735511         1419.16815158
- 2           10.44777616        -1393.80593768
- 3            3.38832573        90835.30824196
- 3            3.33976449       -87236.54130341
- 3            4.59371397        -3598.76693855
- 4            4.53305698        -6244.54083570
- 4            6.80451212         1227.60592152
- 4            8.40561309        -6185.56255228
+         1419.16815158 2            2.36735511
+        -1393.80593768 2           10.44777616
+        90835.30824196 3            3.38832573
+       -87236.54130341 3            3.33976449
+        -3598.76693855 3            4.59371397
+        -6244.54083570 4            4.53305698
+         1227.60592152 4            6.80451212
+        -6185.56255228 4            8.40561309
 8
- 2            2.94114594         4024.75281098
- 2            7.86104996        -4009.68099577
- 3            5.47734943         6036.24229971
- 3            7.26632213          597.55987937
- 3            5.64966653        -6633.80217908
- 4            4.35053539        -8536.73955532
- 4            3.10976563        -2120.81538582
- 4            6.88076377        -9025.36229250
+         4024.75281098 2            2.94114594
+        -4009.68099577 2            7.86104996
+         6036.24229971 3            5.47734943
+          597.55987937 3            7.26632213
+        -6633.80217908 3            5.64966653
+        -8536.73955532 4            4.35053539
+        -2120.81538582 4            3.10976563
+        -9025.36229250 4            6.88076377
 
 Fe GEN 12 2
 8
- 1            5.12237041           14.00000000
- 2            2.51511645          -40.17016318
- 2           68.88205922           -1.31093574
- 3            8.04518971          233.53970769
- 3           11.87602774         -161.82652195
- 4            5.09693593        -1791.82033120
- 4            4.72210640         1599.45078669
- 4            1.70594204            1.03695301
+           14.00000000 1            5.12237041
+          -40.17016318 2            2.51511645
+           -1.31093574 2           68.88205922
+          233.53970769 3            8.04518971
+         -161.82652195 3           11.87602774
+        -1791.82033120 4            5.09693593
+         1599.45078669 4            4.72210640
+            1.03695301 4            1.70594204
 8
- 2            1.98046097           26.70612465
- 2          129.99498266            0.57578912
- 3            2.39996246         3039.39666376
- 3            2.43500497        -3165.32503397
- 3            5.42607639          125.92837021
- 4            8.00515516         -291.65810402
- 4            5.38996549          391.88052787
- 4           21.57361672           27.51771082
+           26.70612465 2            1.98046097
+            0.57578912 2          129.99498266
+         3039.39666376 3            2.39996246
+        -3165.32503397 3            2.43500497
+          125.92837021 3            5.42607639
+         -291.65810402 4            8.00515516
+          391.88052787 4            5.38996549
+           27.51771082 4           21.57361672
 8
- 2            2.73200743          624.99065580
- 2            8.14205971         -610.14663705
- 3            6.81776145         1017.89543597
- 3           25.88593190          -40.92293045
- 3            5.88766735         -976.97250552
- 4            3.94271278        -1433.26030940
- 4            2.68547503         -167.70300401
- 4            8.24853344        -1659.40792313
+          624.99065580 2            2.73200743
+         -610.14663705 2            8.14205971
+         1017.89543597 3            6.81776145
+          -40.92293045 3           25.88593190
+         -976.97250552 3            5.88766735
+        -1433.26030940 4            3.94271278
+         -167.70300401 4            2.68547503
+        -1659.40792313 4            8.24853344
 
 Co GEN 12 2
 8
- 1            7.54679164           15.00000000
- 2            3.67362404       144513.79744165
- 2            4.84501436      -144558.25171900
- 3            2.40342575          107.53071842
- 3           26.17864786            5.67115611
- 4            3.80837544       -58433.23776581
- 4            4.51680318       -86187.09039425
- 4            4.40937071       -24877.11683436
+           15.00000000 1            7.54679164
+       144513.79744165 2            3.67362404
+      -144558.25171900 2            4.84501436
+          107.53071842 3            2.40342575
+            5.67115611 3           26.17864786
+       -58433.23776581 4            3.80837544
+       -86187.09039425 4            4.51680318
+       -24877.11683436 4            4.40937071
 8
- 2            2.24610518           95.23258759
- 2            5.03497074          -66.50913381
- 3            3.22714612         5039.10184384
- 3            4.39051698       106438.82887427
- 3            4.34028955      -111477.93071810
- 4            3.35420522        -3416.23892647
- 4            5.08283495      -108155.92422115
- 4            5.04411598       111451.19401338
+           95.23258759 2            2.24610518
+          -66.50913381 2            5.03497074
+         5039.10184384 3            3.22714612
+       106438.82887427 3            4.39051698
+      -111477.93071810 3            4.34028955
+        -3416.23892647 4            3.35420522
+      -108155.92422115 4            5.08283495
+       111451.19401338 4            5.04411598
 8
- 2            4.48956443          595.60664332
- 2            7.69628175         -581.05689813
- 3            3.90883087        -1377.49199281
- 3            4.85597858          825.53641688
- 3            2.42496884          551.95557593
- 4            2.48937518         -403.44284159
- 4            7.08237042          360.79216631
- 4            7.01264199        -1755.31252545
+          595.60664332 2            4.48956443
+         -581.05689813 2            7.69628175
+        -1377.49199281 3            3.90883087
+          825.53641688 3            4.85597858
+          551.95557593 3            2.42496884
+         -403.44284159 4            2.48937518
+          360.79216631 4            7.08237042
+        -1755.31252545 4            7.01264199
 
 Ni GEN 12 2
 8
- 1            7.69817381           16.00000000
- 2            7.53303210         1050.11428773
- 2           25.60798551        -1144.28791364
- 3           13.90272560        13641.04856576
- 3           14.02243059       -13517.87778478
- 4            5.40919366          -99.93959073
- 4           19.39187326       -14590.22326277
- 4           10.04177364        -6702.20081903
+           16.00000000 1            7.69817381
+         1050.11428773 2            7.53303210
+        -1144.28791364 2           25.60798551
+        13641.04856576 3           13.90272560
+       -13517.87778478 3           14.02243059
+          -99.93959073 4            5.40919366
+       -14590.22326277 4           19.39187326
+        -6702.20081903 4           10.04177364
 8
- 2            3.00959957      -137324.04248861
- 2            2.97820277       137399.59146577
- 3            3.20429852       137895.50489379
- 3            8.22563766        -1036.38091066
- 3            3.17346613      -136859.12398313
- 4           18.22958633         1370.72380067
- 4            6.63637638         -904.80564965
- 4            4.01705177        -4552.45338879
+      -137324.04248861 2            3.00959957
+       137399.59146577 2            2.97820277
+       137895.50489379 3            3.20429852
+        -1036.38091066 3            8.22563766
+      -136859.12398313 3            3.17346613
+         1370.72380067 4           18.22958633
+         -904.80564965 4            6.63637638
+        -4552.45338879 4            4.01705177
 8
- 2           15.14825706         -315.28909178
- 2            5.57172908          371.76324185
- 3            2.88437623          471.27416207
- 3            3.75784965          165.43855728
- 3            3.41699124         -636.71271936
- 4            5.67830819         -172.18113847
- 4            2.70288433         -148.24251004
- 4            8.91177457        -2384.29249546
+         -315.28909178 2           15.14825706
+          371.76324185 2            5.57172908
+          471.27416207 3            2.88437623
+          165.43855728 3            3.75784965
+         -636.71271936 3            3.41699124
+         -172.18113847 4            5.67830819
+         -148.24251004 4            2.70288433
+        -2384.29249546 4            8.91177457
 
 Cu GEN 12 2
 8
- 1           14.72121260           17.00000000
- 2          173.23217215            0.43564135
- 2            2.58024469          -51.26559465
- 3           80.09883693            3.82433122
- 3            9.08368916          246.43628291
- 4            4.49885474         6456.72306266
- 4            4.56436500        -6459.98303523
- 4           20.14135032          -53.55070822
+           17.00000000 1           14.72121260
+            0.43564135 2          173.23217215
+          -51.26559465 2            2.58024469
+            3.82433122 3           80.09883693
+          246.43628291 3            9.08368916
+         6456.72306266 4            4.49885474
+        -6459.98303523 4            4.56436500
+          -53.55070822 4           20.14135032
 8
- 2          104.42478595           -7.61322720
- 2            3.64199543           38.51618543
- 3           52.46064977          -12.00344193
- 3            4.33410703          288.99573247
- 3            8.38373584         -276.99229053
- 4            3.01347300          876.14551285
- 4            3.25680498        -1144.52462196
- 4           59.52152812         -386.35474053
+           -7.61322720 2          104.42478595
+           38.51618543 2            3.64199543
+          -12.00344193 3           52.46064977
+          288.99573247 3            4.33410703
+         -276.99229053 3            8.38373584
+          876.14551285 4            3.01347300
+        -1144.52462196 4            3.25680498
+         -386.35474053 4           59.52152812
 8
- 2           48.08520852          142.97388030
- 2           49.90034500         -128.80933064
- 3           11.18440029         -186.15554307
- 3            5.04653753          180.45159943
- 3           85.01391269            5.70394364
- 4            3.06268644          101.90155258
- 4            3.55821337         -238.17133323
- 4           22.24622222          583.56858981
+          142.97388030 2           48.08520852
+         -128.80933064 2           49.90034500
+         -186.15554307 3           11.18440029
+          180.45159943 3            5.04653753
+            5.70394364 3           85.01391269
+          101.90155258 4            3.06268644
+         -238.17133323 4            3.55821337
+          583.56858981 4           22.24622222
 
 Zn GEN 12 2
 8
- 1           16.25309578           18.00000000
- 2            3.04359000          -62.06001046
- 2           52.31604625            8.22443626
- 3            4.12635237          284.31836352
- 3          129.68855961            8.23736049
- 4            7.94323624        11442.99692797
- 4            7.74821809       -11664.25528103
- 4           34.44853266          462.64311342
+           18.00000000 1           16.25309578
+          -62.06001046 2            3.04359000
+            8.22443626 2           52.31604625
+          284.31836352 3            4.12635237
+            8.23736049 3          129.68855961
+        11442.99692797 4            7.94323624
+       -11664.25528103 4            7.74821809
+          462.64311342 4           34.44853266
 8
- 2            3.16683649          140.30017448
- 2           14.80839343         -108.24959569
- 3           43.94225321           88.79372352
- 3            3.34122685          949.52154936
- 3            8.34153430        -1038.31527288
- 4           18.34782011          780.81282740
- 4            4.00418064        -1958.42831296
- 4          597.07325481           18.92059615
+          140.30017448 2            3.16683649
+         -108.24959569 2           14.80839343
+           88.79372352 3           43.94225321
+          949.52154936 3            3.34122685
+        -1038.31527288 3            8.34153430
+          780.81282740 4           18.34782011
+        -1958.42831296 4            4.00418064
+           18.92059615 4          597.07325481
 8
- 2            5.16678579          664.93623774
- 2           11.88724380         -651.12455824
- 3            7.96788974          930.96426186
- 3            5.27302550         -913.07841414
- 3          127.63757255          -17.88584772
- 4           37.54266998         3275.61040524
- 4            9.90068894        -3957.43240479
- 4           37.33250038        -3622.67126499
+          664.93623774 2            5.16678579
+         -651.12455824 2           11.88724380
+          930.96426186 3            7.96788974
+         -913.07841414 3            5.27302550
+          -17.88584772 3          127.63757255
+         3275.61040524 4           37.54266998
+        -3957.43240479 4            9.90068894
+        -3622.67126499 4           37.33250038
+
+
 

From b4b8a01be308689f9088e652149d65fefbbc2ebf Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Wed, 6 Apr 2016 21:23:26 +0200
Subject: [PATCH 17/24] Corrected libint bug

---
 ocaml/Basis.ml                          | 6 ++----
 plugins/Hartree_Fock/debug_libint.irp.f | 2 +-
 2 files changed, 3 insertions(+), 5 deletions(-)

diff --git a/ocaml/Basis.ml b/ocaml/Basis.ml
index c2675c57..869fb132 100644
--- a/ocaml/Basis.ml
+++ b/ocaml/Basis.ml
@@ -60,10 +60,8 @@ let to_string_gamess =
     to_string_general ~fmt:Gto.Gamess ~atom_sep:""
 
 let to_string_gaussian b =
-  String.concat ~sep:"\n" [ "****" ;
-    to_string_general ~fmt:Gto.Gaussian ~atom_sep:"****" b ;
-    "****"
-  ]
+  String.concat ~sep:"\n"
+  [ to_string_general ~fmt:Gto.Gaussian ~atom_sep:"****" b ; "****" ]
 
 let to_string ?(fmt=Gto.Gamess) =
   match fmt with
diff --git a/plugins/Hartree_Fock/debug_libint.irp.f b/plugins/Hartree_Fock/debug_libint.irp.f
index 14bfb33b..7984d62c 100644
--- a/plugins/Hartree_Fock/debug_libint.irp.f
+++ b/plugins/Hartree_Fock/debug_libint.irp.f
@@ -87,6 +87,7 @@
                            ref = ao_bielec_integral(bf1,bf2,bf3,bf4)
    
 
+                           if ( (ABS(ABS(ref) - ABS(libint)) >= 1.e-6) )  THEN
                               print*, bf1,bf2,bf3,bf4
                               print*,"r", ref
                               print*,"l", libint
@@ -94,7 +95,6 @@
                               print*,"l/r", libint/ref
                               print*,"n", norm
 
-                           if ( (ABS(ABS(ref) - ABS(libint)) >= 1.e-6) )  THEN
                               call exit(1)
                            end if
 

From 0a226a83f1447c2a76250cc5d7a6ed2c1b0c803a Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Sat, 16 Apr 2016 22:25:35 +0200
Subject: [PATCH 18/24] Not working

---
 scripts/ezfio_interface/qp_edit_template     |   2 +-
 src/Integrals_Bielec/NEEDED_CHILDREN_MODULES |   2 +-
 src/Integrals_Bielec/ao_bi_integrals.irp.f   | 141 ++++++++++++++++---
 3 files changed, 126 insertions(+), 19 deletions(-)

diff --git a/scripts/ezfio_interface/qp_edit_template b/scripts/ezfio_interface/qp_edit_template
index b580355b..212c1648 100644
--- a/scripts/ezfio_interface/qp_edit_template
+++ b/scripts/ezfio_interface/qp_edit_template
@@ -180,6 +180,7 @@ let run check_only ezfio_filename =
     | None -> "vi"
   in
 
+  Libint.write_files (!Ezfio.ezfio_filename);
   match check_only with
   | true  -> ()
   | false -> 
@@ -193,7 +194,6 @@ let run check_only ezfio_filename =
       In_channel.input_all in_channel) 
   in
   List.iter ~f:(fun x -> set temp_string x) tasks;
-  Libint.write_files (!Ezfio.ezfio_filename);
 
   (* Remove temp_file *)
   Sys.remove temp_filename
diff --git a/src/Integrals_Bielec/NEEDED_CHILDREN_MODULES b/src/Integrals_Bielec/NEEDED_CHILDREN_MODULES
index 152711f3..6aace6f2 100644
--- a/src/Integrals_Bielec/NEEDED_CHILDREN_MODULES
+++ b/src/Integrals_Bielec/NEEDED_CHILDREN_MODULES
@@ -1 +1 @@
-Pseudo Bitmask ZMQ
+Pseudo Bitmask ZMQ Integrals_Monoelec
diff --git a/src/Integrals_Bielec/ao_bi_integrals.irp.f b/src/Integrals_Bielec/ao_bi_integrals.irp.f
index f2c365ae..b6446a40 100644
--- a/src/Integrals_Bielec/ao_bi_integrals.irp.f
+++ b/src/Integrals_Bielec/ao_bi_integrals.irp.f
@@ -375,29 +375,136 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
   integer(ZMQ_PTR) :: zmq_to_qp_run_socket
   character*(32) :: task
 
-  call new_parallel_job(zmq_to_qp_run_socket,'ao_integrals')
+  if (.not.has_libint) then
 
-  do l=1,ao_num
-    write(task,*) l
-    call add_task_to_taskserver(zmq_to_qp_run_socket,task)
-  enddo
+    call new_parallel_job(zmq_to_qp_run_socket,'ao_integrals')
 
-  integer(ZMQ_PTR)               :: collector_thread
-  external                       :: ao_bielec_integrals_in_map_collector
-  rc = pthread_create(collector_thread, ao_bielec_integrals_in_map_collector)
+    do l=1,ao_num
+      write(task,*) l
+      call add_task_to_taskserver(zmq_to_qp_run_socket,task)
+    enddo
 
-  !$OMP PARALLEL DEFAULT(private) 
-    !$OMP TASK PRIVATE(i) 
-      i = omp_get_thread_num()
-      call ao_bielec_integrals_in_map_slave_inproc(i)
-    !$OMP END TASK
-    !$OMP TASKWAIT
-  !$OMP END PARALLEL
+    integer(ZMQ_PTR)               :: collector_thread
+    external                       :: ao_bielec_integrals_in_map_collector
+    rc = pthread_create(collector_thread, ao_bielec_integrals_in_map_collector)
 
-  rc = pthread_join(collector_thread)
+    !$OMP PARALLEL DEFAULT(private) 
+      !$OMP TASK PRIVATE(i) 
+        i = omp_get_thread_num()
+        call ao_bielec_integrals_in_map_slave_inproc(i)
+      !$OMP END TASK
+      !$OMP TASKWAIT
+    !$OMP END PARALLEL
 
-  call end_parallel_job(zmq_to_qp_run_socket, 'ao_integrals')
+    rc = pthread_join(collector_thread)
 
+    call end_parallel_job(zmq_to_qp_run_socket, 'ao_integrals')
+
+  else
+
+   double precision, allocatable :: buffer_int(:)
+
+   PROVIDE has_libint
+
+   integer :: s1, s2,s3,s4
+   integer :: bf1,bf2,bf3,bf4
+   integer :: bf1_begin,bf2_begin,bf3_begin,bf4_begin
+   integer :: bf1_end,bf2_end,bf3_end,bf4_end
+   integer :: n1,n2,n3,n4
+   integer :: f1,f2,f3,f4,f1234
+
+   ! =================== !
+   ! Loop over the shell !
+   ! =================== !
+
+   do s1 = 1, shell_num
+
+      print*, s1, "/", shell_num
+
+      bf1_begin = shell_idx(1,s1)
+      bf1_end = shell_idx(2,s1)
+      n1 = 1 + bf1_end - bf1_begin
+   
+      do s2 = 1, shell_num
+   
+         bf2_begin = shell_idx(1,s2)
+         bf2_end = shell_idx(2,s2)
+         n2 = 1 + bf2_end - bf2_begin
+   
+         do s3 = 1, shell_num
+     
+            bf3_begin = shell_idx(1,s3)
+            bf3_end = shell_idx(2,s3)
+            n3 = 1 + bf3_end - bf3_begin
+   
+            do s4 = 1, shell_num
+   
+               bf4_begin = shell_idx(1,s4)
+               bf4_end = shell_idx(2,s4)     
+               n4 = 1 + bf4_end - bf4_begin
+   
+               ! ========================== !
+               ! Compute the shell integral !
+               ! ========================== !
+               integer :: sze
+               sze = n1*n2*n3*n4
+               allocate(buffer_int(sze))
+               allocate(buffer_i(sze))
+               allocate(buffer_value(sze))
+               call compute_ao_bielec_integrals_shell(s1,s2,s3,s4,sze,buffer_int)
+   
+               ! ============================ !
+               ! Loop over the basis function !
+               ! ============================ !
+   
+               do bf1 = bf1_begin, bf1_end
+                  do bf2 = bf2_begin, bf2_end
+                     do bf3 = bf3_begin, bf3_end
+                        do bf4 = bf4_begin, bf4_end
+   
+                           f1 = bf1 - bf1_begin
+                           f2 = bf2 - bf2_begin
+                           f3 = bf3 - bf3_begin
+                           f4 = bf4 - bf4_begin
+
+!                           if (bf1 > bf3) cycle
+!                           if (bf2 > bf4) cycle
+!                           if (bf1 > bf2) cycle
+                           
+                           !Get the integral from the buffer
+                           f1234 = f1*n2*n3*n4+f2*n3*n4+f3*n4+f4 + 1;
+                           
+                           !Compute the norm
+                           double precision:: coef1, coef2, coef3, coef4, norm
+
+                           coef1 = ao_coef_normalization_libint_factor(bf1)
+                           coef2 = ao_coef_normalization_libint_factor(bf2) 
+                           coef3 = ao_coef_normalization_libint_factor(bf3) 
+                           coef4 = ao_coef_normalization_libint_factor(bf4)
+
+                           norm = coef1*coef2*coef3*coef4
+   
+                           n_integrals += 1
+                           buffer_value(n_integrals) = buffer_int(f1234) * norm
+                           call bielec_integrals_index(bf1,bf2,bf3,bf4,buffer_i(n_integrals))
+                           
+                         enddo
+                     enddo
+                  enddo
+               enddo
+           
+               !Deallocate the buffer_intergral for the shell
+               deallocate(buffer_int, buffer_i, buffer_value)
+               if (n_integrals >= 0) then
+                  call insert_into_ao_integrals_map(n_integrals,buffer_i,buffer_value)
+               endif
+
+            enddo
+         enddo
+      enddo
+   enddo
+
+  endif
 
   print*, 'Sorting the map'
   call map_sort(ao_integrals_map)

From 16ac743aac9b7b0c4df0ff4bb5086271ff30714d Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Mon, 6 Jun 2016 09:31:51 +0200
Subject: [PATCH 19/24] OpenMP lock bug

---
 plugins/Full_CI/micro_pt2.irp.f        |   2 +
 plugins/QmcChem/e_curve_qmc.irp.f      | 102 +++++++++++++++++++++++++
 plugins/QmcChem/save_for_qmcchem.irp.f |  51 +++++++++++--
 src/Determinants/H_apply.irp.f         |  15 ++--
 src/Determinants/H_apply.template.f    |  16 ++--
 5 files changed, 163 insertions(+), 23 deletions(-)
 create mode 100644 plugins/QmcChem/e_curve_qmc.irp.f

diff --git a/plugins/Full_CI/micro_pt2.irp.f b/plugins/Full_CI/micro_pt2.irp.f
index 1d4d7eaa..14cc52bf 100644
--- a/plugins/Full_CI/micro_pt2.irp.f
+++ b/plugins/Full_CI/micro_pt2.irp.f
@@ -35,6 +35,8 @@ subroutine run_wf
   call provide_everything
   integer :: rc, i
 
+  print *,  'Contribution to PT2 running'
+
   !$OMP PARALLEL PRIVATE(i)
   i = omp_get_thread_num()
   call H_apply_FCI_PT2_slave_tcp(i)
diff --git a/plugins/QmcChem/e_curve_qmc.irp.f b/plugins/QmcChem/e_curve_qmc.irp.f
new file mode 100644
index 00000000..4beed3fa
--- /dev/null
+++ b/plugins/QmcChem/e_curve_qmc.irp.f
@@ -0,0 +1,102 @@
+program e_curve
+  use bitmasks
+  implicit none
+  integer :: i,j,k, nab, m, l
+  double precision :: norm, E, hij, num, ci, cj
+  integer, allocatable :: iorder(:)
+  double precision , allocatable :: norm_sort(:)
+  nab = n_det_alpha_unique+n_det_beta_unique
+  allocate ( norm_sort(0:nab), iorder(0:nab) )
+
+
+  norm_sort(0) = 0.d0
+  iorder(0) = 0
+  do i=1,n_det_alpha_unique
+   norm_sort(i) = det_alpha_norm(i)
+   iorder(i) = i
+  enddo
+  
+  do i=1,n_det_beta_unique
+   norm_sort(i+n_det_alpha_unique) = det_beta_norm(i)
+   iorder(i+n_det_alpha_unique) = -i
+  enddo
+  
+  call dsort(norm_sort(1),iorder(1),nab)
+
+  if (.not.read_wf) then
+    stop 'Please set read_wf to true'
+  endif
+
+  PROVIDE psi_bilinear_matrix_values nuclear_repulsion 
+  print *,  ''
+  print *,  '=============================='
+  print *,  'Energies at different cut-offs'
+  print *,  '=============================='
+  print *,  ''
+  print *,  '=========================================================='
+  print '(A8,2X,A8,2X,A12,2X,A10,2X,A12)',  'Thresh.', 'Ndet', 'Cost', 'Norm', 'E'
+  print *,  '=========================================================='
+  double precision :: thresh
+  integer(bit_kind), allocatable :: det_i(:,:), det_j(:,:)
+  thresh = 1.d-10
+  do j=0,nab
+    i = iorder(j)
+    if (i<0) then
+      do k=1,n_det
+        if (psi_bilinear_matrix_columns(k) == -i) then
+          psi_bilinear_matrix_values(k,1) = 0.d0
+        endif
+      enddo
+    else
+      do k=1,n_det
+        if (psi_bilinear_matrix_rows(k) ==  i) then
+          psi_bilinear_matrix_values(k,1) = 0.d0
+        endif
+      enddo
+    endif
+    if (thresh > norm_sort(j)) then
+      cycle
+    endif
+    num = 0.d0
+    norm = 0.d0
+    m = 0
+    !$OMP PARALLEL DEFAULT(SHARED) PRIVATE(k,l,det_i,det_j,ci,cj,hij) REDUCTION(+:norm,m,num)
+    allocate( det_i(N_int,2), det_j(N_int,2))
+    !$OMP DO SCHEDULE(guided)
+    do k=1,n_det
+      if (psi_bilinear_matrix_values(k,1) == 0.d0) then
+        cycle
+      endif
+      ci = psi_bilinear_matrix_values(k,1)
+      det_i(:,1) = psi_det_alpha_unique(:,psi_bilinear_matrix_rows(k))
+      det_i(:,2) = psi_det_beta_unique(:,psi_bilinear_matrix_columns(k))
+      do l=1,n_det
+        if (psi_bilinear_matrix_values(l,1) == 0.d0) then
+          cycle
+        endif
+        cj = psi_bilinear_matrix_values(l,1)
+        det_j(:,1) = psi_det_alpha_unique(:,psi_bilinear_matrix_rows(l))
+        det_j(:,2) = psi_det_beta_unique(:,psi_bilinear_matrix_columns(l))
+        call i_h_j(det_i, det_j, N_int, hij)
+        num = num + ci*cj*hij
+      enddo
+     norm = norm + ci*ci
+     m = m+1
+    enddo
+    !$OMP END DO
+    deallocate (det_i,det_j)
+    !$OMP END PARALLEL
+    if (m == 0) then
+       exit
+    endif
+    E = num / norm + nuclear_repulsion
+    print '(E9.1,2X,I8,2X,F10.2,2X,F10.8,2X,F12.6)',  thresh, m, &
+      dble( elec_alpha_num**3 + elec_alpha_num**2 * (nab-1) ) / &
+      dble( elec_alpha_num**3 + elec_alpha_num**2 * (j-1)), norm, E
+    thresh = thresh * 2.d0
+  enddo
+  print *,  '=========================================================='
+
+  deallocate (iorder, norm_sort)
+end
+
diff --git a/plugins/QmcChem/save_for_qmcchem.irp.f b/plugins/QmcChem/save_for_qmcchem.irp.f
index c8ddb4d9..a281a184 100644
--- a/plugins/QmcChem/save_for_qmcchem.irp.f
+++ b/plugins/QmcChem/save_for_qmcchem.irp.f
@@ -1,9 +1,46 @@
 program save_for_qmc
- read_wf = .True.
- TOUCH read_wf
- print *,  "N_det = ", N_det
- call write_spindeterminants 
- if (do_pseudo) then
-   call write_pseudopotential
- endif
+
+  integer                        :: iunit
+  integer, external              :: get_unit_and_open
+  logical                        :: exists
+  double precision               :: e_ref
+  
+  ! Determinants
+  read_wf = .True.
+  TOUCH read_wf
+  print *,  "N_det = ", N_det
+  call write_spindeterminants
+  
+  ! Reference Energy
+  if (do_pseudo) then
+    call write_pseudopotential
+  endif
+  call system( &
+   'mkdir -p '//trim(ezfio_filename)//'/simulation ;' // &
+   'cp '//trim(ezfio_filename)//'/.version '//trim(ezfio_filename)//'/simulation/.version ; ' // &
+   'mkdir -p '//trim(ezfio_filename)//'/properties ;' // &
+   'cp '//trim(ezfio_filename)//'/.version '//trim(ezfio_filename)//'/properties/.version ; ' // &
+   'echo T > '//trim(ezfio_filename)//'/properties/e_loc' &
+  )
+  iunit = 13
+  open(unit=iunit,file=trim(ezfio_filename)//'/simulation/e_ref',action='write')
+  call ezfio_has_full_ci_energy_pt2(exists)
+  if (exists) then
+    call ezfio_get_full_ci_energy_pt2(e_ref)
+  else
+    call ezfio_has_full_ci_energy(exists)
+    if (exists) then
+      call ezfio_get_full_ci_energy(e_ref)
+    else
+      call ezfio_has_hartree_fock_energy(exists)
+      if (exists) then
+        call ezfio_get_hartree_fock_energy(e_ref)
+      else
+        e_ref = 0.d0
+      endif
+    endif
+  endif
+  write(iunit,*) e_ref
+  close(iunit)
+
 end
diff --git a/src/Determinants/H_apply.irp.f b/src/Determinants/H_apply.irp.f
index abb251db..cadf84b4 100644
--- a/src/Determinants/H_apply.irp.f
+++ b/src/Determinants/H_apply.irp.f
@@ -214,8 +214,13 @@ subroutine remove_duplicates_in_psi_det(found_duplicates)
     duplicate(i) = .False.
   enddo
 
-  do i=1,N_det-1
+  found_duplicates = .False.
+  i=0
+  j=0
+  do while (i<N_det-1)
+    i = max(i+1,j)
     if (duplicate(i)) then
+      found_duplicates = .True.
       cycle
     endif
     j = i+1
@@ -239,14 +244,6 @@ subroutine remove_duplicates_in_psi_det(found_duplicates)
     enddo
   enddo
 
-  found_duplicates = .False.
-  do i=1,N_det
-    if (duplicate(i)) then
-      found_duplicates = .True.
-      exit
-    endif
-  enddo
-
   if (found_duplicates) then
     call write_bool(output_determinants,found_duplicates,'Found duplicate determinants')
     k=0
diff --git a/src/Determinants/H_apply.template.f b/src/Determinants/H_apply.template.f
index 4e419af5..af94d70b 100644
--- a/src/Determinants/H_apply.template.f
+++ b/src/Determinants/H_apply.template.f
@@ -167,7 +167,8 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl
   double precision               :: diag_H_mat_elem
   integer                        :: iproc
   integer                        :: jtest_vvvv
-  integer(omp_lock_kind), save   :: lck, ifirst=0
+  integer(omp_lock_kind), save   :: lck
+  integer, save                  :: ifirst=0
   if (ifirst == 0) then
 !$    call omp_init_lock(lck)
     ifirst=1
@@ -417,7 +418,8 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generato
   integer, allocatable           :: ia_ja_pairs(:,:,:)
   logical, allocatable           :: array_pairs(:,:)
   double precision               :: diag_H_mat_elem
-  integer(omp_lock_kind), save   :: lck, ifirst=0
+  integer(omp_lock_kind), save   :: lck
+  integer, save                  :: ifirst=0
   integer                        :: iproc
   
   integer(bit_kind)              :: key_mask(N_int, 2)
@@ -428,6 +430,11 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generato
   logical :: is_a_1p
   logical :: is_a_2p
   
+  if (ifirst == 0) then
+    ifirst=1
+!$    call omp_init_lock(lck)
+  endif
+  
   do k=1,N_int
     key_mask(k,1) = 0_bit_kind
     key_mask(k,2) = 0_bit_kind
@@ -439,11 +446,6 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generato
   $check_double_excitation
   
 
-  if (ifirst == 0) then
-    ifirst=1
-!$    call omp_init_lock(lck)
-  endif
-  
   $initialization
   
   $omp_parallel

From ac3f5f98934e11f095443f8b0075db599a07ba06 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Mon, 6 Jun 2016 10:12:20 +0200
Subject: [PATCH 20/24] Updated to zeromq 4.1.4

---
 configure                 |  2 +-
 src/Determinants/s2.irp.f | 26 +++++++++++++++++++-------
 2 files changed, 20 insertions(+), 8 deletions(-)

diff --git a/configure b/configure
index a8f6cc9e..de5b3d56 100755
--- a/configure
+++ b/configure
@@ -142,7 +142,7 @@ ezfio = Info(
     default_path=join(QP_ROOT_INSTALL, "EZFIO"))
 
 zeromq = Info(
-    url='http://download.zeromq.org/zeromq-4.0.7.tar.gz',
+    url='https://github.com/zeromq/zeromq4-1/releases/download/v4.1.4/zeromq-4.1.4.tar.gz',
     description=' ZeroMQ',
     default_path=join(QP_ROOT_LIB, "libzmq.a"))
 
diff --git a/src/Determinants/s2.irp.f b/src/Determinants/s2.irp.f
index 9810b219..400b373e 100644
--- a/src/Determinants/s2.irp.f
+++ b/src/Determinants/s2.irp.f
@@ -234,7 +234,7 @@ subroutine get_uJ_s2_uI(psi_keys_tmp,psi_coefs_tmp,n,nmax_coefs,nmax_keys,s2,nst
   do jj = 1, nstates
  accu = 0.d0
  !$OMP PARALLEL DEFAULT(NONE)                                         &
- !$OMP PRIVATE (i,j,kk,idx,tmp,s2_tmp) & 
+ !$OMP PRIVATE (i,j,kk,idx,tmp,s2_tmp,accu) & 
  !$OMP SHARED (ll,jj,psi_keys_tmp,psi_coefs_tmp,N_int,n,nstates)      &
  !$OMP REDUCTION(+:accu)
  allocate(idx(0:n))
@@ -301,13 +301,19 @@ subroutine diagonalize_s2_betweenstates(keys_tmp,psi_coefs_inout,n,nmax_keys,nma
  print*,''
  print*,'nstates = ',nstates
  allocate(s2(nstates,nstates),overlap(nstates,nstates))
+ !$OMP PARALLEL DO COLLAPSE(2) DEFAULT(NONE) &
+ !$OMP  PRIVATE(i,j) SHARED(overlap,psi_coefs_inout,nstates,n)
   do i = 1, nstates
-    overlap(i,i) = u_dot_u(psi_coefs_inout(1,i),n)
     do j = i+1, nstates
-      overlap(i,j) = u_dot_v(psi_coefs_inout(1,j),psi_coefs_inout(1,i),n)
-      overlap(j,i) = overlap(i,j)
+      if (i == j) then
+        overlap(i,i) = u_dot_u(psi_coefs_inout(1,i),n)
+      else
+        overlap(i,j) = u_dot_v(psi_coefs_inout(1,j),psi_coefs_inout(1,i),n)
+        overlap(j,i) = overlap(i,j)
+      endif
     enddo
   enddo
+  !$OMP END PARALLEL
  print*,'Overlap matrix in the basis of the states considered'
  do i = 1, nstates
   write(*,'(10(F16.10,X))')overlap(i,:)
@@ -315,13 +321,19 @@ subroutine diagonalize_s2_betweenstates(keys_tmp,psi_coefs_inout,n,nmax_keys,nma
  call ortho_lowdin(overlap,size(overlap,1),nstates,psi_coefs_inout,size(psi_coefs_inout,1),n)
  print*,'passed ortho'
 
+ !$OMP PARALLEL DO COLLAPSE(2) DEFAULT(NONE) &
+ !$OMP  PRIVATE(i,j) SHARED(overlap,psi_coefs_inout,nstates,n)
   do i = 1, nstates
-    overlap(i,i) = u_dot_u(psi_coefs_inout(1,i),n)
     do j = i+1, nstates
-      overlap(i,j) = u_dot_v(psi_coefs_inout(1,j),psi_coefs_inout(1,i),n)
-      overlap(j,i) = overlap(i,j)
+      if (i == j) then
+        overlap(i,i) = u_dot_u(psi_coefs_inout(1,i),n)
+      else
+        overlap(i,j) = u_dot_v(psi_coefs_inout(1,j),psi_coefs_inout(1,i),n)
+        overlap(j,i) = overlap(i,j)
+      endif
     enddo
   enddo
+  !$OMP END PARALLEL
  print*,'Overlap matrix in the basis of the Lowdin orthonormalized states '
  do i = 1, nstates
   write(*,'(10(F16.10,X))')overlap(i,:)

From 85dfee525bfb26918f847cc3fe09786b39865a98 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Mon, 6 Jun 2016 10:15:59 +0200
Subject: [PATCH 21/24] OMP PARALLEL BUG

---
 src/Determinants/s2.irp.f | 26 +++++++++++++-------------
 1 file changed, 13 insertions(+), 13 deletions(-)

diff --git a/src/Determinants/s2.irp.f b/src/Determinants/s2.irp.f
index 400b373e..e16bd386 100644
--- a/src/Determinants/s2.irp.f
+++ b/src/Determinants/s2.irp.f
@@ -301,19 +301,19 @@ subroutine diagonalize_s2_betweenstates(keys_tmp,psi_coefs_inout,n,nmax_keys,nma
  print*,''
  print*,'nstates = ',nstates
  allocate(s2(nstates,nstates),overlap(nstates,nstates))
- !$OMP PARALLEL DO COLLAPSE(2) DEFAULT(NONE) &
- !$OMP  PRIVATE(i,j) SHARED(overlap,psi_coefs_inout,nstates,n)
-  do i = 1, nstates
-    do j = i+1, nstates
-      if (i == j) then
-        overlap(i,i) = u_dot_u(psi_coefs_inout(1,i),n)
-      else
-        overlap(i,j) = u_dot_v(psi_coefs_inout(1,j),psi_coefs_inout(1,i),n)
-        overlap(j,i) = overlap(i,j)
-      endif
-    enddo
-  enddo
-  !$OMP END PARALLEL
+ !$OMP PARALLEL DO COLLAPSE(2) DEFAULT(NONE)                         &
+     !$OMP  PRIVATE(i,j) SHARED(overlap,psi_coefs_inout,nstates,n)
+ do i = 1, nstates
+   do j = i+1, nstates
+     if (i == j) then
+       overlap(i,i) = u_dot_u(psi_coefs_inout(1,i),n)
+     else
+       overlap(i,j) = u_dot_v(psi_coefs_inout(1,j),psi_coefs_inout(1,i),n)
+       overlap(j,i) = overlap(i,j)
+     endif
+   enddo
+ enddo
+ !$OMP END PARALLEL DO
  print*,'Overlap matrix in the basis of the states considered'
  do i = 1, nstates
   write(*,'(10(F16.10,X))')overlap(i,:)

From 249325b91172d6551959e512fe2d1f5047e76491 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Mon, 6 Jun 2016 10:25:19 +0200
Subject: [PATCH 22/24] OMP PARALLEL BUG

---
 src/Determinants/s2.irp.f | 28 ++++++++++++++--------------
 1 file changed, 14 insertions(+), 14 deletions(-)

diff --git a/src/Determinants/s2.irp.f b/src/Determinants/s2.irp.f
index e16bd386..8587098b 100644
--- a/src/Determinants/s2.irp.f
+++ b/src/Determinants/s2.irp.f
@@ -234,7 +234,7 @@ subroutine get_uJ_s2_uI(psi_keys_tmp,psi_coefs_tmp,n,nmax_coefs,nmax_keys,s2,nst
   do jj = 1, nstates
  accu = 0.d0
  !$OMP PARALLEL DEFAULT(NONE)                                         &
- !$OMP PRIVATE (i,j,kk,idx,tmp,s2_tmp,accu) & 
+ !$OMP PRIVATE (i,j,kk,idx,tmp,s2_tmp) & 
  !$OMP SHARED (ll,jj,psi_keys_tmp,psi_coefs_tmp,N_int,n,nstates)      &
  !$OMP REDUCTION(+:accu)
  allocate(idx(0:n))
@@ -321,19 +321,19 @@ subroutine diagonalize_s2_betweenstates(keys_tmp,psi_coefs_inout,n,nmax_keys,nma
  call ortho_lowdin(overlap,size(overlap,1),nstates,psi_coefs_inout,size(psi_coefs_inout,1),n)
  print*,'passed ortho'
 
- !$OMP PARALLEL DO COLLAPSE(2) DEFAULT(NONE) &
- !$OMP  PRIVATE(i,j) SHARED(overlap,psi_coefs_inout,nstates,n)
-  do i = 1, nstates
-    do j = i+1, nstates
-      if (i == j) then
-        overlap(i,i) = u_dot_u(psi_coefs_inout(1,i),n)
-      else
-        overlap(i,j) = u_dot_v(psi_coefs_inout(1,j),psi_coefs_inout(1,i),n)
-        overlap(j,i) = overlap(i,j)
-      endif
-    enddo
-  enddo
-  !$OMP END PARALLEL
+ !$OMP PARALLEL DO COLLAPSE(2) DEFAULT(NONE)                         &
+     !$OMP  PRIVATE(i,j) SHARED(overlap,psi_coefs_inout,nstates,n)
+ do i = 1, nstates
+   do j = i+1, nstates
+     if (i == j) then
+       overlap(i,i) = u_dot_u(psi_coefs_inout(1,i),n)
+     else
+       overlap(i,j) = u_dot_v(psi_coefs_inout(1,j),psi_coefs_inout(1,i),n)
+       overlap(j,i) = overlap(i,j)
+     endif
+   enddo
+ enddo
+ !$OMP END PARALLEL DO
  print*,'Overlap matrix in the basis of the Lowdin orthonormalized states '
  do i = 1, nstates
   write(*,'(10(F16.10,X))')overlap(i,:)

From f6369660bd59bbb9e2237629e36aa3b26dc464f0 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Mon, 6 Jun 2016 10:36:23 +0200
Subject: [PATCH 23/24] Removed lck

---
 scripts/generate_h_apply.py               |  8 ++++----
 src/Determinants/H_apply.template.f       | 13 -------------
 src/Determinants/H_apply_nozmq.template.f |  8 ++------
 src/Determinants/H_apply_zmq.template.f   |  1 -
 src/Determinants/s2.irp.f                 | 16 ++++++++++------
 5 files changed, 16 insertions(+), 30 deletions(-)

diff --git a/scripts/generate_h_apply.py b/scripts/generate_h_apply.py
index 90f997ed..5a4d41de 100755
--- a/scripts/generate_h_apply.py
+++ b/scripts/generate_h_apply.py
@@ -248,13 +248,13 @@ class H_apply(object):
       """ 
 
       self.data["deinit_thread"] = """
-      !$ call omp_set_lock(lck)
+      !$OMP CRITICAL
       do k=1,N_st
         sum_e_2_pert_in(k) = sum_e_2_pert_in(k) + sum_e_2_pert(k)
         sum_norm_pert_in(k) = sum_norm_pert_in(k) + sum_norm_pert(k)
         sum_H_pert_diag_in(k) = sum_H_pert_diag_in(k) + sum_H_pert_diag(k)
       enddo
-      !$ call omp_unset_lock(lck)
+      !$OMP END CRITICAL
       deallocate (e_2_pert_buffer, coef_pert_buffer)
       """
       self.data["size_max"] = "8192" 
@@ -356,12 +356,12 @@ class H_apply(object):
       self.data["skip"] = """
       if (i_generator < size_select_max) then
         if (select_max(i_generator) < selection_criterion_min*selection_criterion_factor) then
-          !$ call omp_set_lock(lck)
+          !$OMP CRITICAL
           do k=1,N_st
             norm_psi(k) = norm_psi(k) + psi_coef_generators(i_generator,k)*psi_coef_generators(i_generator,k)
             pt2_old(k) = 0.d0
           enddo
-          !$ call omp_unset_lock(lck)
+          !$OMP END CRITICAL
           cycle
         endif
         select_max(i_generator) = 0.d0
diff --git a/src/Determinants/H_apply.template.f b/src/Determinants/H_apply.template.f
index af94d70b..45f08f75 100644
--- a/src/Determinants/H_apply.template.f
+++ b/src/Determinants/H_apply.template.f
@@ -167,12 +167,6 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl
   double precision               :: diag_H_mat_elem
   integer                        :: iproc
   integer                        :: jtest_vvvv
-  integer(omp_lock_kind), save   :: lck
-  integer, save                  :: ifirst=0
-  if (ifirst == 0) then
-!$    call omp_init_lock(lck)
-    ifirst=1
-  endif
   
   logical :: check_double_excitation 
   logical :: is_a_1h1p
@@ -418,8 +412,6 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generato
   integer, allocatable           :: ia_ja_pairs(:,:,:)
   logical, allocatable           :: array_pairs(:,:)
   double precision               :: diag_H_mat_elem
-  integer(omp_lock_kind), save   :: lck
-  integer, save                  :: ifirst=0
   integer                        :: iproc
   
   integer(bit_kind)              :: key_mask(N_int, 2)
@@ -430,11 +422,6 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generato
   logical :: is_a_1p
   logical :: is_a_2p
   
-  if (ifirst == 0) then
-    ifirst=1
-!$    call omp_init_lock(lck)
-  endif
-  
   do k=1,N_int
     key_mask(k,1) = 0_bit_kind
     key_mask(k,2) = 0_bit_kind
diff --git a/src/Determinants/H_apply_nozmq.template.f b/src/Determinants/H_apply_nozmq.template.f
index e5220d49..0c319fe3 100644
--- a/src/Determinants/H_apply_nozmq.template.f
+++ b/src/Determinants/H_apply_nozmq.template.f
@@ -11,7 +11,6 @@ subroutine $subroutine($params_main)
   
   integer                        :: i_generator, nmax
   double precision               :: wall_0, wall_1
-  integer(omp_lock_kind)         :: lck
   integer(bit_kind), allocatable :: mask(:,:,:)
   integer                        :: ispin, k
   integer                        :: iproc
@@ -23,8 +22,6 @@ subroutine $subroutine($params_main)
   
   nmax = mod( N_det_generators,nproc )
 
-  !$ call omp_init_lock(lck)
-
   call wall_time(wall_0)
 
   iproc = 0
@@ -129,19 +126,18 @@ subroutine $subroutine($params_main)
         mask(1,1,s_hole ), mask(1,1,s_part ),                        &
         fock_diag_tmp, i_generator, iproc $params_post)
     endif
-    !$ call omp_set_lock(lck)
+    !$OMP CRITICAL
     call wall_time(wall_1)
     $printout_always
     if (wall_1 - wall_0 > 2.d0) then
         $printout_now
         wall_0 = wall_1
     endif
-    !$ call omp_unset_lock(lck)
+    !$OMP END CRITICAL
   enddo
   !$OMP END DO 
   deallocate( mask, fock_diag_tmp )
   !$OMP END PARALLEL
-  !$ call omp_destroy_lock(lck)
 
   $copy_buffer
   $generate_psi_guess
diff --git a/src/Determinants/H_apply_zmq.template.f b/src/Determinants/H_apply_zmq.template.f
index c1f6ceed..2faceb77 100644
--- a/src/Determinants/H_apply_zmq.template.f
+++ b/src/Determinants/H_apply_zmq.template.f
@@ -13,7 +13,6 @@ subroutine $subroutine($params_main)
   integer                        :: i
   integer                        :: i_generator
   double precision               :: wall_0, wall_1
-  integer(omp_lock_kind)         :: lck
   integer(bit_kind), allocatable :: mask(:,:,:)
   integer                        :: ispin, k
   integer                        :: rc
diff --git a/src/Determinants/s2.irp.f b/src/Determinants/s2.irp.f
index 8587098b..9a60dbd9 100644
--- a/src/Determinants/s2.irp.f
+++ b/src/Determinants/s2.irp.f
@@ -301,11 +301,13 @@ subroutine diagonalize_s2_betweenstates(keys_tmp,psi_coefs_inout,n,nmax_keys,nma
  print*,''
  print*,'nstates = ',nstates
  allocate(s2(nstates,nstates),overlap(nstates,nstates))
- !$OMP PARALLEL DO COLLAPSE(2) DEFAULT(NONE)                         &
+ !$OMP PARALLEL DO COLLAPSE(2) DEFAULT(NONE) SCHEDULE(dynamic) &
      !$OMP  PRIVATE(i,j) SHARED(overlap,psi_coefs_inout,nstates,n)
  do i = 1, nstates
-   do j = i+1, nstates
-     if (i == j) then
+   do j = 1, nstates
+     if (i < j) then
+        cycle
+     else if (i == j) then
        overlap(i,i) = u_dot_u(psi_coefs_inout(1,i),n)
      else
        overlap(i,j) = u_dot_v(psi_coefs_inout(1,j),psi_coefs_inout(1,i),n)
@@ -321,11 +323,13 @@ subroutine diagonalize_s2_betweenstates(keys_tmp,psi_coefs_inout,n,nmax_keys,nma
  call ortho_lowdin(overlap,size(overlap,1),nstates,psi_coefs_inout,size(psi_coefs_inout,1),n)
  print*,'passed ortho'
 
- !$OMP PARALLEL DO COLLAPSE(2) DEFAULT(NONE)                         &
+ !$OMP PARALLEL DO COLLAPSE(2) DEFAULT(NONE) SCHEDULE(dynamic) &
      !$OMP  PRIVATE(i,j) SHARED(overlap,psi_coefs_inout,nstates,n)
  do i = 1, nstates
-   do j = i+1, nstates
-     if (i == j) then
+   do j = 1, nstates
+     if (i < j) then
+        cycle
+     else if (i == j) then
        overlap(i,i) = u_dot_u(psi_coefs_inout(1,i),n)
      else
        overlap(i,j) = u_dot_v(psi_coefs_inout(1,j),psi_coefs_inout(1,i),n)

From ab67babe362af78b9f3351513980e21e69a92f82 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Mon, 6 Jun 2016 10:51:57 +0200
Subject: [PATCH 24/24] Upgraded ZMQ

---
 install/scripts/install_zeromq.sh | 12 ++++++------
 src/ZMQ/utils.irp.f               | 10 +++++-----
 2 files changed, 11 insertions(+), 11 deletions(-)

diff --git a/install/scripts/install_zeromq.sh b/install/scripts/install_zeromq.sh
index 73b59019..3bf2a715 100755
--- a/install/scripts/install_zeromq.sh
+++ b/install/scripts/install_zeromq.sh
@@ -15,14 +15,14 @@ function _install()
   ./configure --without-libsodium || exit 1
   make -j 8 || exit 1
   rm -f -- "${QP_ROOT}"/lib/libzmq.a "${QP_ROOT}"/lib/libzmq.so "${QP_ROOT}"/lib/libzmq.so.?
-# cp .libs/libzmq.a  "${QP_ROOT}"/lib 
-# cp .libs/libzmq.so "${QP_ROOT}"/lib/libzmq.so.5
-  cp src/.libs/libzmq.a  "${QP_ROOT}"/lib 
-  cp src/.libs/libzmq.so "${QP_ROOT}"/lib/libzmq.so.4
+  cp .libs/libzmq.a  "${QP_ROOT}"/lib 
+  cp .libs/libzmq.so "${QP_ROOT}"/lib/libzmq.so.5
+# cp src/.libs/libzmq.a  "${QP_ROOT}"/lib 
+# cp src/.libs/libzmq.so "${QP_ROOT}"/lib/libzmq.so.4
   cp include/{zmq.h,zmq_utils.h} "${QP_ROOT}"/lib
   cd "${QP_ROOT}"/lib
-# ln -s libzmq.so.5 libzmq.so
-  ln -s libzmq.so.4 libzmq.so
+  ln -s libzmq.so.5 libzmq.so
+# ln -s libzmq.so.4 libzmq.so
   cd ${ORIG}
   return 0
 }
diff --git a/src/ZMQ/utils.irp.f b/src/ZMQ/utils.irp.f
index 0bbba56e..ae1de6e7 100644
--- a/src/ZMQ/utils.irp.f
+++ b/src/ZMQ/utils.irp.f
@@ -350,11 +350,11 @@ subroutine end_zmq_pull_socket(zmq_socket_pull)
 !  endif
 
   rc = f77_zmq_unbind(zmq_socket_pull,zmq_socket_pull_tcp_address)
-  if (rc /= 0) then
-    print *,  rc
-    print *,  irp_here, 'f77_zmq_unbind(zmq_socket_pull,zmq_socket_pull_tcp_address)'
-    stop 'error'
-  endif
+!  if (rc /= 0) then
+!    print *,  rc
+!    print *,  irp_here, 'f77_zmq_unbind(zmq_socket_pull,zmq_socket_pull_tcp_address)'
+!    stop 'error'
+!  endif
   
   call sleep(1) ! see https://github.com/zeromq/libzmq/issues/1922