From c96e7c754e609fbc7391451a2d6e9588997b5958 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Fri, 5 May 2023 12:25:37 +0200
Subject: [PATCH 01/27] mo_num -> n_core_inact_act_orb in RDMs

---
 src/two_body_rdm/two_e_dm_mo.irp.f | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/src/two_body_rdm/two_e_dm_mo.irp.f b/src/two_body_rdm/two_e_dm_mo.irp.f
index 7e35fc7b..6bd115a2 100644
--- a/src/two_body_rdm/two_e_dm_mo.irp.f
+++ b/src/two_body_rdm/two_e_dm_mo.irp.f
@@ -16,13 +16,13 @@ BEGIN_PROVIDER [double precision, two_e_dm_mo, (mo_num,mo_num,mo_num,mo_num)]
    two_e_dm_mo = 0.d0
    integer                        :: i,j,k,l,iorb,jorb,korb,lorb,istate
 
-   do l=1,mo_num
+   do l=1,n_core_inact_act_orb
     lorb = list_core_inact_act(l)
-    do k=1,mo_num
+    do k=1,n_core_inact_act_orb
      korb = list_core_inact_act(k)
-     do j=1,mo_num
+     do j=1,n_core_inact_act_orb
       jorb = list_core_inact_act(j)
-      do i=1,mo_num
+      do i=1,n_core_inact_act_orb
         iorb = list_core_inact_act(i)
         two_e_dm_mo(iorb,jorb,korb,lorb) = state_av_full_occ_2_rdm_spin_trace_mo(i,j,k,l)
       enddo

From f314c5abc291144eab0d76a591e73166ce90fa05 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Wed, 10 May 2023 11:14:57 +0200
Subject: [PATCH 02/27] Added qp_json

---
 scripts/qp_exc_energy.py   | 18 ++++++-----
 scripts/utility/qp_json.py | 66 ++++++++++++++++++++++++++++++++++++++
 2 files changed, 76 insertions(+), 8 deletions(-)
 create mode 100644 scripts/utility/qp_json.py

diff --git a/scripts/qp_exc_energy.py b/scripts/qp_exc_energy.py
index ba9d7917..7e7f1d67 100755
--- a/scripts/qp_exc_energy.py
+++ b/scripts/qp_exc_energy.py
@@ -42,13 +42,15 @@ import sys, os
 import scipy
 import scipy.stats
 from math import sqrt, gamma, exp
-import json
+import qp_json
 
 
-def read_data(filename,state):
+def read_data(ezfio_filename,state):
   """ Read energies and PT2 from input file """
-  with open(filename,'r') as f:
-      lines = json.load(f)['fci']
+  data = qp_json.load_last(ezfio_filename)
+  for method in data.keys():
+    x = data[method]
+  lines = x
 
   print(f"State: {state}")
 
@@ -138,15 +140,15 @@ def compute(data):
 
     return mu, err, bias, p
 
-filename = sys.argv[1]
-print(filename)
+ezfio_filename = sys.argv[1]
+print(ezfio_filename)
 if len(sys.argv) > 2:
     state = int(sys.argv[2])
 else:
     state = 1
-data = read_data(filename,state)
+data = read_data(ezfio_filename,state)
 mu, err, bias, _ = compute(data)
-print(" %s: %8.3f +/- %5.3f eV\n"%(filename, mu, err))
+print(" %s: %8.3f +/- %5.3f eV\n"%(ezfio_filename, mu, err))
 
 import numpy as np
 A = np.array( [ [ data[-1][1], 1. ],
diff --git a/scripts/utility/qp_json.py b/scripts/utility/qp_json.py
new file mode 100644
index 00000000..09ffe1be
--- /dev/null
+++ b/scripts/utility/qp_json.py
@@ -0,0 +1,66 @@
+#!/usr/bin/env python
+import os
+import json
+
+def fix_json(s):
+   """Properly termitates an incomplete JSON file"""
+
+   s = s.replace(' ','')
+   s = s.replace('\n','')
+   s = s.replace('\t','')
+   s = s.replace(",{}",'')
+   tmp = [ c for c in s if c in "[]{}" ]
+   tmp = "".join(tmp)
+   tmp_old = ""
+   while tmp != tmp_old:
+      tmp_old = tmp
+      tmp = tmp.replace("{}","")
+      tmp = tmp.replace("[]","")
+   while s[-1] in [ ',', '\n', ' ', '\t' ]:
+      s = s[:-1]
+   tmp = [ c for c in tmp ]
+   tmp.reverse()
+   for c in tmp:
+      if c == '[': s += "]"
+      elif c == '{': s += "}"
+   return s
+
+
+def load(filename):
+  """Loads a JSON file after calling the fix_json function."""
+  with open(filename,'r') as f:
+    data = f.read()
+  new_data = fix_json(data)
+  return json.loads(new_data)
+
+
+def load_all(ezfio_filename):
+  """Loads all JSON files of an EZFIO."""
+  d = {}
+  prefix = ezfio_filename+'/json/'
+  for filename in [ x for x in os.listdir(prefix) if x.endswith(".json")]:
+    d[filename] = load(prefix+filename)
+  return d
+
+
+def load_last(ezfio_filename):
+  """Loads last JSON file of an EZFIO."""
+  d = {}
+  prefix = ezfio_filename+'/json/'
+  l = [ x for x in os.listdir(prefix) if x.endswith(".json")]
+  l.sort()
+  filename = l[-1]
+  print(filename)
+  return load(prefix+filename)
+
+
+def fix(ezfio_filename):
+  """Fixes all JSON files in an EZFIO."""
+  d = load_all(ezfio_filename)
+  prefix = ezfio_filename+'/json/'
+  for filename in d.keys():
+        with open(prefix+filename, 'w') as json_file:
+            json.dump(d[filename], json_file)
+
+
+

From 20bed4f44a85e5717ac535cd98360d55119518ac Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Wed, 10 May 2023 12:22:56 +0200
Subject: [PATCH 03/27] Fix reversed print of minimum PT2 in extrapolations

---
 src/iterations/print_extrapolation.irp.f | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/iterations/print_extrapolation.irp.f b/src/iterations/print_extrapolation.irp.f
index 111429bf..a7f85693 100644
--- a/src/iterations/print_extrapolation.irp.f
+++ b/src/iterations/print_extrapolation.irp.f
@@ -25,7 +25,7 @@ subroutine print_extrapolated_energy
   write(*,*)  'minimum PT2 ', 'Extrapolated energy'
   write(*,*)  '=========== ', '==================='
   do k=2,N_iter_p
-    write(*,'(F11.4,2X,F18.8)') pt2_iterations(1,k), extrapolated_energy(k,1)
+    write(*,'(F11.4,2X,F18.8)') pt2_iterations(1,N_iter_p+1-k), extrapolated_energy(k,1)
   enddo
   write(*,*)  '=========== ', '==================='
 

From 52da1de877934f398d76d557457a0b1ae5c8e345 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Wed, 10 May 2023 12:54:02 +0200
Subject: [PATCH 04/27] qp_extract_cipsi_data.py uses qp_json

---
 scripts/qp_extract_cipsi_data.py | 80 +++++++++++++-------------------
 1 file changed, 31 insertions(+), 49 deletions(-)

diff --git a/scripts/qp_extract_cipsi_data.py b/scripts/qp_extract_cipsi_data.py
index 70935d73..200ab7aa 100755
--- a/scripts/qp_extract_cipsi_data.py
+++ b/scripts/qp_extract_cipsi_data.py
@@ -1,55 +1,37 @@
 #!/usr/bin/env python3
 
-import re
+import qp_json
 import sys
 
-# Read output file
-with open(sys.argv[1], 'r') as file:
-  output = file.read()
+if len(sys.argv) == 1:
+  print(f"syntax: {sys.argv[0]} EZFIO_FILE")
+
+d = qp_json.load_all(sys.argv[1])
+
+k = [ x for x in d.keys() ]
+k.sort()
+
+print("# Energy  PT2   PT2_err  rPT2  rPT2_err  exFCI\n")
+for f in k:
+  try:
+    j = d[f]["fci"]
+  except:
+     continue
+
+  print(f"# {f}")
+  for e in j:
+
+       out = f" {e['n_det']:8d}"
+
+       nstates = len(e["states"])
+       for ee in e["states"]:
+         try:
+            exc_energy = ee['ex_energy'][0]
+         except:
+            exc_energy = 0.
+         out += f" {ee['energy']:16.8f}  {ee['pt2']:e}  {ee['pt2_err']:e}  {ee['rpt2']:e}  {ee['rpt2_err']:e}  {exc_energy:16.8f}"
+       print(out)
+
+  print("\n")
 
 
-def extract_data(output):
-    lines = output.split("\n")
-    data = []
-
-    n_det = None
-    e = None
-    pt2 = None
-    err_pt2 = None
-    rpt2 = None
-    err_rpt2 = None
-    e_ex = None
-
-
-    reading = False
-    for iline, line in enumerate(lines):
-        if line.startswith("Summary at N_det"):
-            reading = False
-
-        if not reading and line.startswith(" N_det "):
-            n_det = int(re.search(r"N_det\s+=\s+(\d+)", line).group(1))
-            reading = True
-
-        if reading:
-            if line.startswith(" E "):
-                e = float(re.search(r"E\s+=\s+(-?\d+\.\d+)", line).group(1))
-            elif line.startswith(" PT2 "):
-                pt2 = float(re.search(r"PT2\s+=\s+(-?\d+\.\d+E?.\d*)", line).group(1))
-                err_pt2 = float(re.search(r"\+/-\s+(-?\d+\.\d+E?.\d*)", line).group(1))
-            elif line.startswith(" rPT2 "):
-                rpt2 = float(re.search(r"rPT2\s+=\s+(-?\d+\.\d+E?.\d*)", line).group(1))
-                err_rpt2 = float(re.search(r"\+/-\s+(-?\d+\.\d+E?.\d*)", line).group(1))
-            elif "minimum PT2 Extrapolated energy" in line:
-                e_ex_line = lines[iline+2]
-                e_ex = float(e_ex_line.split()[1])
-                reading = False
-                new_data = " {:8d}  {:16.8f}  {:e}  {:e}  {:e}  {:e}  {:16.8f}".format(n_det, e, pt2, err_pt2, rpt2, err_rpt2, e_ex)
-                data.append(new_data)
-                n_det = e = pt2 = err_pt2 = rpt2 = err_rpt2 = e_ex = None
-
-    return data
-
-data = extract_data(output)
-
-for item in data:
-    print(item)

From 46e3faed3cdc90fa3c6a82bbd40655378b438ea7 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Wed, 10 May 2023 14:44:45 +0200
Subject: [PATCH 05/27] allow no basis set

---
 data/basis/none                          |   5 +
 ocaml/Input_ao_basis.ml                  |   8 +-
 ocaml/qp_create_ezfio.ml                 | 262 ++++++++++++-----------
 scripts/ezfio_interface/qp_edit_template |  36 ++--
 src/ao_two_e_ints/EZFIO.cfg              |   2 +-
 src/mo_basis/utils.irp.f                 |   5 +-
 6 files changed, 161 insertions(+), 157 deletions(-)
 create mode 100644 data/basis/none

diff --git a/data/basis/none b/data/basis/none
new file mode 100644
index 00000000..df5d59f1
--- /dev/null
+++ b/data/basis/none
@@ -0,0 +1,5 @@
+$DATA
+
+HYDROGEN
+
+$END
diff --git a/ocaml/Input_ao_basis.ml b/ocaml/Input_ao_basis.ml
index 95d37a7a..841089ea 100644
--- a/ocaml/Input_ao_basis.ml
+++ b/ocaml/Input_ao_basis.ml
@@ -247,8 +247,7 @@ end = struct
 
 
   let read () =
-    if (Ezfio.has_ao_basis_ao_basis ()) then
-      begin
+      try
         let result =
           { ao_basis        = read_ao_basis ();
             ao_num          = read_ao_num () ;
@@ -267,9 +266,8 @@ end = struct
         |> MD5.to_string
         |> Ezfio.set_ao_basis_ao_md5 ;
         Some result
-      end
-    else
-      None
+      with
+      | _ -> (Ezfio.set_ao_basis_ao_md5 "None" ; None)
   ;;
 
 
diff --git a/ocaml/qp_create_ezfio.ml b/ocaml/qp_create_ezfio.ml
index 4583b118..8e452762 100644
--- a/ocaml/qp_create_ezfio.ml
+++ b/ocaml/qp_create_ezfio.ml
@@ -478,6 +478,7 @@ let run ?o b au c d m p cart xyz_file =
         let nmax =
           Nucl_number.get_max ()
         in
+
         let rec do_work (accu:(Atom.t*Nucl_number.t) list) (n:int) = function
         | [] -> accu
         | e::tail ->
@@ -520,141 +521,144 @@ let run ?o b au c d m p cart xyz_file =
       in
       let long_basis = Long_basis.of_basis basis in
       let ao_num = List.length long_basis in
-      Ezfio.set_ao_basis_ao_num ao_num;
-      Ezfio.set_ao_basis_ao_basis b;
-      Ezfio.set_basis_basis b;
-      let ao_prim_num = list_map (fun (_,g,_) -> List.length g.Gto.lc) long_basis
-      and ao_nucl = list_map (fun (_,_,n) -> Nucl_number.to_int n) long_basis
-      and ao_power=
-        let l = list_map (fun (x,_,_) -> x) long_basis in
-        (list_map (fun t -> Positive_int.to_int Angmom.Xyz.(t.x)) l)@
-        (list_map (fun t -> Positive_int.to_int Angmom.Xyz.(t.y)) l)@
-        (list_map (fun t -> Positive_int.to_int Angmom.Xyz.(t.z)) l)
-      in
-      let ao_prim_num_max = List.fold_left (fun s x ->
-        if x > s then x
-        else s) 0 ao_prim_num
-      in
-      let gtos =
-        list_map (fun (_,x,_) -> x) long_basis
-      in
-
-      let create_expo_coef ec =
-          let coefs =
-            begin match ec with
-            | `Coefs -> list_map (fun x->
-              list_map (fun (_,coef) ->
-                AO_coef.to_float coef) x.Gto.lc) gtos
-            | `Expos -> list_map (fun x->
-              list_map (fun (prim,_) -> AO_expo.to_float
-              prim.GaussianPrimitive.expo) x.Gto.lc) gtos
-            end
+      if ao_num > 0 then
+        begin
+          Ezfio.set_ao_basis_ao_num ao_num;
+          Ezfio.set_ao_basis_ao_basis b;
+          Ezfio.set_basis_basis b;
+          let ao_prim_num = list_map (fun (_,g,_) -> List.length g.Gto.lc) long_basis
+          and ao_nucl = list_map (fun (_,_,n) -> Nucl_number.to_int n) long_basis
+          and ao_power=
+            let l = list_map (fun (x,_,_) -> x) long_basis in
+            (list_map (fun t -> Positive_int.to_int Angmom.Xyz.(t.x)) l)@
+            (list_map (fun t -> Positive_int.to_int Angmom.Xyz.(t.y)) l)@
+            (list_map (fun t -> Positive_int.to_int Angmom.Xyz.(t.z)) l)
           in
-          let rec get_n n accu = function
-            | [] -> List.rev accu
-            | h::tail ->
-                let y =
-                begin match List.nth_opt h n with
-                | Some x -> x
-                | None -> 0.
+          let ao_prim_num_max = List.fold_left (fun s x ->
+            if x > s then x
+            else s) 0 ao_prim_num
+          in
+          let gtos =
+            list_map (fun (_,x,_) -> x) long_basis
+          in
+
+          let create_expo_coef ec =
+              let coefs =
+                begin match ec with
+                | `Coefs -> list_map (fun x->
+                  list_map (fun (_,coef) ->
+                    AO_coef.to_float coef) x.Gto.lc) gtos
+                | `Expos -> list_map (fun x->
+                  list_map (fun (prim,_) -> AO_expo.to_float
+                  prim.GaussianPrimitive.expo) x.Gto.lc) gtos
                 end
-                in
-                get_n n (y::accu) tail
+              in
+              let rec get_n n accu = function
+                | [] -> List.rev accu
+                | h::tail ->
+                    let y =
+                    begin match List.nth_opt h n with
+                    | Some x -> x
+                    | None -> 0.
+                    end
+                    in
+                    get_n n (y::accu) tail
+              in
+              let rec build accu = function
+                | n when n=ao_prim_num_max -> accu
+                | n -> build ( accu @ (get_n n [] coefs) ) (n+1)
+              in
+              build [] 0
           in
-          let rec build accu = function
-            | n when n=ao_prim_num_max -> accu
-            | n -> build ( accu @ (get_n n [] coefs) ) (n+1)
-          in
-          build [] 0
-      in
 
-      let ao_coef = create_expo_coef `Coefs
-      and ao_expo = create_expo_coef `Expos
-      in
-      let () =
-        let shell_num = List.length basis in
-        let lc : (GaussianPrimitive.t * Qptypes.AO_coef.t) list list =
-             list_map ( fun (g,_) -> g.Gto.lc ) basis
-        in
-        let ang_mom =
-          list_map (fun (l : (GaussianPrimitive.t * Qptypes.AO_coef.t) list)  ->
-            let x, _ = List.hd l in
-            Angmom.to_l x.GaussianPrimitive.sym |> Qptypes.Positive_int.to_int
-             ) lc
-        in
-        let expo =
-          list_map (fun l -> list_map (fun (x,_) -> Qptypes.AO_expo.to_float x.GaussianPrimitive.expo) l ) lc
-          |> List.concat
-        in
-        let coef =
-          list_map (fun l ->
-            list_map (fun (_,x) -> Qptypes.AO_coef.to_float x) l
-             ) lc
-          |> List.concat
-        in
-        let shell_prim_num =
-          list_map List.length  lc
-        in
-        let shell_idx =
-          let rec make_list n accu = function
-          | 0 -> accu
-          | i -> make_list n (n :: accu) (i-1)
+          let ao_coef = create_expo_coef `Coefs
+          and ao_expo = create_expo_coef `Expos
           in
-          let rec aux count accu = function
-          | [] -> List.rev accu
-          | l::rest ->
-            let new_l = make_list count accu (List.length l) in
-            aux (count+1) new_l rest
-          in
-          aux 1 [] lc
-        in
-        let prim_num = List.length coef in
-        Ezfio.set_basis_typ "Gaussian";
-        Ezfio.set_basis_shell_num shell_num;
-        Ezfio.set_basis_prim_num prim_num ;
-        Ezfio.set_basis_shell_prim_num  (Ezfio.ezfio_array_of_list
-          ~rank:1 ~dim:[| shell_num |] ~data:shell_prim_num);
-        Ezfio.set_basis_shell_ang_mom (Ezfio.ezfio_array_of_list
-          ~rank:1 ~dim:[| shell_num |] ~data:ang_mom ) ;
-        Ezfio.set_basis_shell_index (Ezfio.ezfio_array_of_list
-          ~rank:1 ~dim:[| prim_num |] ~data:shell_idx) ;
-        Ezfio.set_basis_basis_nucleus_index (Ezfio.ezfio_array_of_list
-          ~rank:1 ~dim:[| shell_num |]
-          ~data:( list_map (fun (_,n) -> Nucl_number.to_int n) basis)
-          ) ;
-        Ezfio.set_basis_nucleus_shell_num(Ezfio.ezfio_array_of_list
-          ~rank:1 ~dim:[| nucl_num |]
-          ~data:(
-          list_map (fun (_,n) -> Nucl_number.to_int n) basis
-          |> List.fold_left (fun accu i ->
-            match accu with
-            | [] -> [(1,i)]
-            | (h,j) :: rest -> if j == i then ((h+1,j)::rest) else ((1,i)::(h,j)::rest)
-          ) []
-          |> List.rev
-          |> List.map fst
-          )) ;
-        Ezfio.set_basis_prim_coef (Ezfio.ezfio_array_of_list
-          ~rank:1 ~dim:[| prim_num |] ~data:coef) ;
-        Ezfio.set_basis_prim_expo (Ezfio.ezfio_array_of_list
-          ~rank:1 ~dim:[| prim_num |] ~data:expo) ;
+          let () =
+            let shell_num = List.length basis in
+            let lc : (GaussianPrimitive.t * Qptypes.AO_coef.t) list list =
+                 list_map ( fun (g,_) -> g.Gto.lc ) basis
+            in
+            let ang_mom =
+              list_map (fun (l : (GaussianPrimitive.t * Qptypes.AO_coef.t) list)  ->
+                let x, _ = List.hd l in
+                Angmom.to_l x.GaussianPrimitive.sym |> Qptypes.Positive_int.to_int
+                 ) lc
+            in
+            let expo =
+              list_map (fun l -> list_map (fun (x,_) -> Qptypes.AO_expo.to_float x.GaussianPrimitive.expo) l ) lc
+              |> List.concat
+            in
+            let coef =
+              list_map (fun l ->
+                list_map (fun (_,x) -> Qptypes.AO_coef.to_float x) l
+                 ) lc
+              |> List.concat
+            in
+            let shell_prim_num =
+              list_map List.length  lc
+            in
+            let shell_idx =
+              let rec make_list n accu = function
+              | 0 -> accu
+              | i -> make_list n (n :: accu) (i-1)
+              in
+              let rec aux count accu = function
+              | [] -> List.rev accu
+              | l::rest ->
+                let new_l = make_list count accu (List.length l) in
+                aux (count+1) new_l rest
+              in
+              aux 1 [] lc
+            in
+            let prim_num = List.length coef in
+            Ezfio.set_basis_typ "Gaussian";
+            Ezfio.set_basis_shell_num shell_num;
+            Ezfio.set_basis_prim_num prim_num ;
+            Ezfio.set_basis_shell_prim_num  (Ezfio.ezfio_array_of_list
+              ~rank:1 ~dim:[| shell_num |] ~data:shell_prim_num);
+            Ezfio.set_basis_shell_ang_mom (Ezfio.ezfio_array_of_list
+              ~rank:1 ~dim:[| shell_num |] ~data:ang_mom ) ;
+            Ezfio.set_basis_shell_index (Ezfio.ezfio_array_of_list
+              ~rank:1 ~dim:[| prim_num |] ~data:shell_idx) ;
+            Ezfio.set_basis_basis_nucleus_index (Ezfio.ezfio_array_of_list
+              ~rank:1 ~dim:[| shell_num |]
+              ~data:( list_map (fun (_,n) -> Nucl_number.to_int n) basis)
+              ) ;
+            Ezfio.set_basis_nucleus_shell_num(Ezfio.ezfio_array_of_list
+              ~rank:1 ~dim:[| nucl_num |]
+              ~data:(
+              list_map (fun (_,n) -> Nucl_number.to_int n) basis
+              |> List.fold_left (fun accu i ->
+                match accu with
+                | [] -> [(1,i)]
+                | (h,j) :: rest -> if j == i then ((h+1,j)::rest) else ((1,i)::(h,j)::rest)
+              ) []
+              |> List.rev
+              |> List.map fst
+              )) ;
+            Ezfio.set_basis_prim_coef (Ezfio.ezfio_array_of_list
+              ~rank:1 ~dim:[| prim_num |] ~data:coef) ;
+            Ezfio.set_basis_prim_expo (Ezfio.ezfio_array_of_list
+              ~rank:1 ~dim:[| prim_num |] ~data:expo) ;
 
 
-        Ezfio.set_ao_basis_ao_prim_num (Ezfio.ezfio_array_of_list
-          ~rank:1 ~dim:[| ao_num |] ~data:ao_prim_num) ;
-        Ezfio.set_ao_basis_ao_nucl(Ezfio.ezfio_array_of_list
-          ~rank:1 ~dim:[| ao_num |] ~data:ao_nucl) ;
-        Ezfio.set_ao_basis_ao_power(Ezfio.ezfio_array_of_list
-        ~rank:2 ~dim:[| ao_num ; 3 |] ~data:ao_power) ;
-        Ezfio.set_ao_basis_ao_coef(Ezfio.ezfio_array_of_list
-        ~rank:2 ~dim:[| ao_num ; ao_prim_num_max |] ~data:ao_coef) ;
-        Ezfio.set_ao_basis_ao_expo(Ezfio.ezfio_array_of_list
-        ~rank:2 ~dim:[| ao_num ; ao_prim_num_max |] ~data:ao_expo) ;
-        Ezfio.set_ao_basis_ao_cartesian(cart);
-      in
-      match Input.Ao_basis.read () with
-      | None -> failwith "Error in basis"
-      | Some x -> Input.Ao_basis.write x
+            Ezfio.set_ao_basis_ao_prim_num (Ezfio.ezfio_array_of_list
+              ~rank:1 ~dim:[| ao_num |] ~data:ao_prim_num) ;
+            Ezfio.set_ao_basis_ao_nucl(Ezfio.ezfio_array_of_list
+              ~rank:1 ~dim:[| ao_num |] ~data:ao_nucl) ;
+            Ezfio.set_ao_basis_ao_power(Ezfio.ezfio_array_of_list
+            ~rank:2 ~dim:[| ao_num ; 3 |] ~data:ao_power) ;
+            Ezfio.set_ao_basis_ao_coef(Ezfio.ezfio_array_of_list
+            ~rank:2 ~dim:[| ao_num ; ao_prim_num_max |] ~data:ao_coef) ;
+            Ezfio.set_ao_basis_ao_expo(Ezfio.ezfio_array_of_list
+            ~rank:2 ~dim:[| ao_num ; ao_prim_num_max |] ~data:ao_expo) ;
+            Ezfio.set_ao_basis_ao_cartesian(cart);
+          in
+          match Input.Ao_basis.read () with
+          | None -> failwith "Error in basis"
+          | Some x -> Input.Ao_basis.write x
+     end
   in
   let () =
     try write_file () with
@@ -781,7 +785,7 @@ If a file with the same name as the basis set exists, this file will be read.  O
   run ?o:output basis au charge dummy multiplicity pseudo cart xyz_filename
   )
   with
-  | Failure txt  -> Printf.eprintf "Fatal error: %s\n%!" txt
+(*  | Failure txt  -> Printf.eprintf "Fatal error: %s\n%!" txt *)
   | Command_line.Error txt  -> Printf.eprintf "Command line error: %s\n%!" txt
 
 
diff --git a/scripts/ezfio_interface/qp_edit_template b/scripts/ezfio_interface/qp_edit_template
index 4218456d..fe718a50 100644
--- a/scripts/ezfio_interface/qp_edit_template
+++ b/scripts/ezfio_interface/qp_edit_template
@@ -172,25 +172,23 @@ let run check_only ?ndet ?state ezfio_filename =
 
   (* Reorder basis set *)
   begin
-    let aos =
-      match Input.Ao_basis.read() with
-      | Some x -> x
-      | _ -> assert false
-    in
-    let ordering = Input.Ao_basis.ordering aos in
-    let test = Array.copy ordering in
-    Array.sort compare test ;
-    if test <> ordering then
-    begin
-      Printf.eprintf "Warning: Basis set is not properly ordered. Redordering.\n";
-      let new_aos = Input.Ao_basis.reorder aos in
-      Input.Ao_basis.write new_aos;
-      match Input.Mo_basis.read() with
-      | None -> ()
-      | Some mos -> 
-          let new_mos = Input.Mo_basis.reorder mos ordering in
-          Input.Mo_basis.write new_mos
-    end
+    match Input.Ao_basis.read() with
+    | Some aos -> 
+        let ordering = Input.Ao_basis.ordering aos in
+        let test = Array.copy ordering in
+        Array.sort compare test ;
+        if test <> ordering then
+        begin
+          Printf.eprintf "Warning: Basis set is not properly ordered. Redordering.\n";
+          let new_aos = Input.Ao_basis.reorder aos in
+          Input.Ao_basis.write new_aos;
+          match Input.Mo_basis.read() with
+          | None -> ()
+          | Some mos -> 
+              let new_mos = Input.Mo_basis.reorder mos ordering in
+              Input.Mo_basis.write new_mos
+        end
+    | _ -> ()
   end;
 
   begin
diff --git a/src/ao_two_e_ints/EZFIO.cfg b/src/ao_two_e_ints/EZFIO.cfg
index caed4698..4ab080ec 100644
--- a/src/ao_two_e_ints/EZFIO.cfg
+++ b/src/ao_two_e_ints/EZFIO.cfg
@@ -22,4 +22,4 @@ ezfio_name: direct
 type: logical
 doc: Perform Cholesky decomposition of AO integrals
 interface: ezfio,provider,ocaml
-default: True
+default: False
diff --git a/src/mo_basis/utils.irp.f b/src/mo_basis/utils.irp.f
index 12c6c79d..5f664c41 100644
--- a/src/mo_basis/utils.irp.f
+++ b/src/mo_basis/utils.irp.f
@@ -3,7 +3,6 @@ subroutine save_mos
   double precision, allocatable  :: buffer(:,:)
   integer                        :: i,j
 
-  call system('$QP_ROOT/scripts/save_current_mos.sh '//trim(ezfio_filename))
   call ezfio_set_mo_basis_mo_num(mo_num)
   call ezfio_set_mo_basis_mo_label(mo_label)
   call ezfio_set_mo_basis_ao_md5(ao_md5)
@@ -27,7 +26,7 @@ subroutine save_mos_no_occ
   double precision, allocatable  :: buffer(:,:)
   integer                        :: i,j
 
-  call system('$QP_ROOT/scripts/save_current_mos.sh '//trim(ezfio_filename))
+!  call system('$QP_ROOT/scripts/save_current_mos.sh '//trim(ezfio_filename))
  !call ezfio_set_mo_basis_mo_num(mo_num)
  !call ezfio_set_mo_basis_mo_label(mo_label)
  !call ezfio_set_mo_basis_ao_md5(ao_md5)
@@ -48,7 +47,7 @@ subroutine save_mos_truncated(n)
   double precision, allocatable  :: buffer(:,:)
   integer                        :: i,j,n
 
-  call system('$QP_ROOT/scripts/save_current_mos.sh '//trim(ezfio_filename))
+!  call system('$QP_ROOT/scripts/save_current_mos.sh '//trim(ezfio_filename))
 
   call ezfio_set_mo_basis_mo_num(n)
   call ezfio_set_mo_basis_mo_label(mo_label)

From f0b71bc2b0ec38dc8d151f7bc9c410b781e28b03 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Wed, 10 May 2023 18:06:50 +0200
Subject: [PATCH 06/27] Add libtrexio in configure

---
 configure | 37 ++++++++++++++++++++++++++++++++++++-
 1 file changed, 36 insertions(+), 1 deletion(-)

diff --git a/configure b/configure
index d3377093..4dd753ff 100755
--- a/configure
+++ b/configure
@@ -9,6 +9,8 @@ echo "QP_ROOT="$QP_ROOT
 unset CC
 unset CCXX
 
+TREXIO_VERSION=2.3.1
+
 # Force GCC instead of ICC for dependencies
 export CC=gcc
 
@@ -189,7 +191,7 @@ if [[ "${PACKAGES}.x" != ".x" ]] ; then
 fi
 
 if [[ ${PACKAGES} = all ]] ; then
-        PACKAGES="zlib ninja zeromq f77zmq gmp ocaml docopt resultsFile bats"
+        PACKAGES="zlib ninja zeromq f77zmq gmp ocaml docopt resultsFile bats trexio"
 fi
 
 
@@ -203,6 +205,33 @@ for PACKAGE in ${PACKAGES} ; do
               mv ninja "\${QP_ROOT}"/bin/
 EOF
 
+    elif [[ ${PACKAGE} = trexio-nohdf5 ]] ; then
+
+            VERSION=$TREXIO_VERSION
+            execute << EOF
+              cd "\${QP_ROOT}"/external
+              wget https://github.com/TREX-CoE/trexio/releases/download/v${VERSION}/trexio-${VERSION}.tar.gz
+              tar -zxf trexio-${VERSION}.tar.gz
+              cd trexio-${VERSION}
+              ./configure --prefix=\${QP_ROOT} --without-hdf5
+              make -j 8 && make -j 8 check && make -j 8 install
+              cp ${QP_ROOT}/include/trexio_f.f90 ${QP_ROOT}/src/ezfio_files
+              tar -zxvf "\${QP_ROOT}"/external/qp2-dependencies/${ARCHITECTURE}/ninja.tar.gz 
+              mv ninja "\${QP_ROOT}"/bin/
+EOF
+    elif [[ ${PACKAGE} = trexio ]] ; then
+
+            VERSION=$TREXIO_VERSION
+            execute << EOF
+              cd "\${QP_ROOT}"/external
+              wget https://github.com/TREX-CoE/trexio/releases/download/v${VERSION}/trexio-${VERSION}.tar.gz
+              tar -zxf trexio-${VERSION}.tar.gz
+              cd trexio-${VERSION}
+              ./configure --prefix=\${QP_ROOT}
+              make -j 8 && make -j 8 check && make -j 8 install
+              cp ${QP_ROOT}/include/trexio_f.f90 ${QP_ROOT}/src/ezfio_files
+EOF
+ 
 
     elif [[ ${PACKAGE} = gmp ]] ; then
 
@@ -338,6 +367,12 @@ if [[ ${ZEROMQ} = $(not_found) ]] ; then
         fail
 fi
 
+TREXIO=$(find_lib -ltrexio)
+if [[ ${TREXIO} = $(not_found) ]] ; then
+        error "TREXIO (trexio,trexio-nohdf5) is not installed. If you don't have HDF5, use trexio-nohdf5"
+        fail
+fi
+
 F77ZMQ=$(find_lib -lzmq -lf77zmq -lpthread)
 if [[ ${F77ZMQ} = $(not_found) ]] ; then
         error "Fortran binding of ZeroMQ (f77zmq) is not installed."

From 01b70ffb17389485d32069d2f53041998c94763d Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Thu, 11 May 2023 22:45:18 +0200
Subject: [PATCH 07/27] Removed penalty method from TCSCF: problem with normal
 ordering

---
 src/tc_bi_ortho/dav_h_tc_s2.irp.f | 29 +++++++++++++++--------------
 1 file changed, 15 insertions(+), 14 deletions(-)

diff --git a/src/tc_bi_ortho/dav_h_tc_s2.irp.f b/src/tc_bi_ortho/dav_h_tc_s2.irp.f
index ea9cacff..3e89bbe2 100644
--- a/src/tc_bi_ortho/dav_h_tc_s2.irp.f
+++ b/src/tc_bi_ortho/dav_h_tc_s2.irp.f
@@ -304,22 +304,23 @@ subroutine davidson_hs2_nonsym_b1space(u_in, H_jj, s2_out,energies, sze, N_st, N
       ! Penalty method
       ! --------------
 
-      if (s2_eig) then
-        h_p = s_
-        do k=1,shift2
-          h_p(k,k) = h_p(k,k) - expected_s2
-        enddo
-        if (only_expected_s2) then
-          alpha = 0.1d0
-          h_p = h + alpha*h_p
-        else
-          alpha = 0.0001d0
-          h_p = h + alpha*h_p
-        endif
-      else
+!      if (s2_eig) then
+!        h_p = s_
+!        do k=1,shift2
+!          h_p(k,k) = h_p(k,k) - expected_s2
+!        enddo
+!        if (only_expected_s2) then
+!          alpha = 0.1d0
+!          h_p = h + alpha*h_p
+!        else
+!          alpha = 0.0001d0
+!          h_p = h + alpha*h_p
+!        endif
+!      else
         h_p = h
         alpha = 0.d0
-      endif
+!      endif
+
 
       ! Diagonalize h y = lambda y
       ! ---------------------------

From 49598822938da0ac9fbe9334f6f1d61d18de7f93 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Thu, 11 May 2023 22:48:48 +0200
Subject: [PATCH 08/27] Added TREXIO module

---
 src/trexio/EZFIO.cfg                        |  54 ++
 src/trexio/README.rst                       |   6 +
 src/trexio/export_trexio.irp.f              |   7 +
 src/trexio/export_trexio_routines.irp.f     | 604 ++++++++++++++++++++
 src/trexio/import_trexio_determinants.irp.f |  79 +++
 src/trexio/import_trexio_integrals.irp.f    | 146 +++++
 src/trexio/qp_import_trexio.py              | 415 ++++++++++++++
 src/trexio/trexio_file.irp.f                |  20 +
 src/trexio/trexio_module.F90                |   1 +
 9 files changed, 1332 insertions(+)
 create mode 100644 src/trexio/EZFIO.cfg
 create mode 100644 src/trexio/README.rst
 create mode 100644 src/trexio/export_trexio.irp.f
 create mode 100644 src/trexio/export_trexio_routines.irp.f
 create mode 100644 src/trexio/import_trexio_determinants.irp.f
 create mode 100644 src/trexio/import_trexio_integrals.irp.f
 create mode 100755 src/trexio/qp_import_trexio.py
 create mode 100644 src/trexio/trexio_file.irp.f
 create mode 100644 src/trexio/trexio_module.F90

diff --git a/src/trexio/EZFIO.cfg b/src/trexio/EZFIO.cfg
new file mode 100644
index 00000000..8606e908
--- /dev/null
+++ b/src/trexio/EZFIO.cfg
@@ -0,0 +1,54 @@
+[backend]
+type: integer
+doc: Back-end used in TREXIO. 0: HDF5, 1:Text
+interface: ezfio, ocaml, provider
+default: 0
+
+[trexio_file]
+type: character*(256)
+doc: Name of the exported TREXIO file
+interface: ezfio, ocaml, provider
+default: None
+
+[export_rdm]
+type: logical
+doc: If True, export two-body reduced density matrix
+interface: ezfio, ocaml, provider
+default: False
+
+[export_ao_one_e_ints]
+type: logical
+doc: If True, export one-electron integrals in AO basis
+interface: ezfio, ocaml, provider
+default: False
+
+[export_mo_one_e_ints]
+type: logical
+doc: If True, export one-electron integrals in MO basis
+interface: ezfio, ocaml, provider
+default: False
+
+[export_ao_two_e_ints]
+type: logical
+doc: If True, export two-electron integrals in AO basis
+interface: ezfio, ocaml, provider
+default: False
+
+[export_ao_two_e_ints_cholesky]
+type: logical
+doc: If True, export Cholesky-decomposed two-electron integrals in AO basis
+interface: ezfio, ocaml, provider
+default: False
+
+[export_mo_two_e_ints]
+type: logical
+doc: If True, export two-electron integrals in MO basis
+interface: ezfio, ocaml, provider
+default: False
+
+[export_mo_two_e_ints_cholesky]
+type: logical
+doc: If True, export Cholesky-decomposed two-electron integrals in MO basis
+interface: ezfio, ocaml, provider
+default: False
+
diff --git a/src/trexio/README.rst b/src/trexio/README.rst
new file mode 100644
index 00000000..7d7304c6
--- /dev/null
+++ b/src/trexio/README.rst
@@ -0,0 +1,6 @@
+======
+trexio
+======
+
+Module for handling TREXIO files.
+See https://github.com/trex-coe/trexio
diff --git a/src/trexio/export_trexio.irp.f b/src/trexio/export_trexio.irp.f
new file mode 100644
index 00000000..3ae0dcb4
--- /dev/null
+++ b/src/trexio/export_trexio.irp.f
@@ -0,0 +1,7 @@
+program export_trexio_prog
+  implicit none
+  read_wf = .True.
+  SOFT_TOUCH read_wf
+  call export_trexio
+end
+
diff --git a/src/trexio/export_trexio_routines.irp.f b/src/trexio/export_trexio_routines.irp.f
new file mode 100644
index 00000000..d69e7a70
--- /dev/null
+++ b/src/trexio/export_trexio_routines.irp.f
@@ -0,0 +1,604 @@
+subroutine export_trexio
+  use trexio
+  implicit none
+  BEGIN_DOC
+  !     Exports the wave function in TREXIO format
+  END_DOC
+
+  integer(trexio_t)              :: f ! TREXIO file handle
+  integer(trexio_exit_code)      :: rc
+  double precision, allocatable  :: factor(:)
+
+  print *, 'TREXIO file : '//trim(trexio_filename)
+  print *, ''
+
+  call system('cp '//trim(trexio_filename)//' '//trim(trexio_filename)//'.bak')
+  if (backend == 0) then
+    f = trexio_open(trexio_filename, 'u', TREXIO_HDF5, rc)
+  else if (backend == 1) then
+    f = trexio_open(trexio_filename, 'u', TREXIO_TEXT, rc)
+  endif
+  if (f == 0_8) then
+    print *, 'Unable to open TREXIO file for writing'
+    print *, 'rc = ', rc
+    stop -1
+  endif
+  call ezfio_set_trexio_trexio_file(trexio_filename)
+
+! ------------------------------------------------------------------------------
+
+! Electrons
+! ---------
+
+  print *, 'Electrons'
+
+  rc = trexio_write_electron_up_num(f, elec_alpha_num)
+  call trexio_assert(rc, TREXIO_SUCCESS)
+
+  rc = trexio_write_electron_dn_num(f, elec_beta_num)
+  call trexio_assert(rc, TREXIO_SUCCESS)
+
+
+! Nuclei
+! ------
+
+  print *, 'Nuclei'
+
+  rc = trexio_write_nucleus_num(f, nucl_num)
+  call trexio_assert(rc, TREXIO_SUCCESS)
+
+  rc = trexio_write_nucleus_charge(f, nucl_charge)
+  call trexio_assert(rc, TREXIO_SUCCESS)
+
+  rc = trexio_write_nucleus_coord(f, nucl_coord_transp)
+  call trexio_assert(rc, TREXIO_SUCCESS)
+
+  rc = trexio_write_nucleus_label(f, nucl_label, 32)
+  call trexio_assert(rc, TREXIO_SUCCESS)
+
+  rc = trexio_write_nucleus_repulsion(f, nuclear_repulsion)
+  call trexio_assert(rc, TREXIO_SUCCESS)
+
+
+! Pseudo-potentials
+! -----------------
+
+  if (do_pseudo) then
+
+    print *, 'ECP'
+    integer                       :: num
+
+    num = 0
+    do k=1,pseudo_klocmax
+      do i=1,nucl_num
+        if (pseudo_dz_k(i,k) /= 0.d0) then
+          num = num+1
+        end if
+      end do
+    end do
+
+    do l=0,pseudo_lmax
+      do k=1,pseudo_kmax
+        do i=1,nucl_num
+          if (pseudo_dz_kl(i,k,l) /= 0.d0) then
+            num = num+1
+          end if
+        end do
+      end do
+    end do
+
+    integer, allocatable          :: ang_mom(:), nucleus_index(:), power(:), lmax(:)
+    double precision, allocatable :: exponent(:), coefficient(:)
+
+    allocate(ang_mom(num), nucleus_index(num), exponent(num), coefficient(num), power(num), &
+            lmax(nucl_num) )
+
+    do i=1,nucl_num
+      lmax(i) = -1
+      do l=0,pseudo_lmax
+        do k=1,pseudo_kmax
+          if (pseudo_dz_kl_transp(k,l,i) /= 0.d0) then
+            lmax(i) = max(lmax(i), l)
+          end if
+        end do
+      end do
+    end do
+
+    j = 0
+    do i=1,nucl_num
+      do k=1,pseudo_klocmax
+        if (pseudo_dz_k_transp(k,i) /= 0.d0) then
+          j = j+1
+          ang_mom(j) = lmax(i)+1
+          nucleus_index(j) = i
+          exponent(j) = pseudo_dz_k_transp(k,i)
+          coefficient(j) = pseudo_v_k_transp(k,i)
+          power(j) = pseudo_n_k_transp(k,i)
+        end if
+      end do
+
+      do l=0,lmax(i)
+        do k=1,pseudo_kmax
+          if (pseudo_dz_kl_transp(k,l,i) /= 0.d0) then
+            j = j+1
+            ang_mom(j) = l
+            nucleus_index(j) = i
+            exponent(j) = pseudo_dz_kl_transp(k,l,i)
+            coefficient(j) = pseudo_v_kl_transp(k,l,i)
+            power(j) = pseudo_n_kl_transp(k,l,i)
+          end if
+        end do
+      end do
+    end do
+
+
+    lmax(:) = lmax(:)+1
+    rc = trexio_write_ecp_max_ang_mom_plus_1(f, lmax)
+    call trexio_assert(rc, TREXIO_SUCCESS)
+
+    rc = trexio_write_ecp_z_core(f, int(nucl_charge_remove))
+    call trexio_assert(rc, TREXIO_SUCCESS)
+
+    rc = trexio_write_ecp_num(f, num)
+    call trexio_assert(rc, TREXIO_SUCCESS)
+
+    rc = trexio_write_ecp_ang_mom(f, ang_mom)
+    call trexio_assert(rc, TREXIO_SUCCESS)
+
+    rc = trexio_write_ecp_nucleus_index(f, nucleus_index)
+    call trexio_assert(rc, TREXIO_SUCCESS)
+
+    rc = trexio_write_ecp_exponent(f, exponent)
+    call trexio_assert(rc, TREXIO_SUCCESS)
+
+    rc = trexio_write_ecp_coefficient(f, coefficient)
+    call trexio_assert(rc, TREXIO_SUCCESS)
+
+    rc = trexio_write_ecp_power(f, power)
+    call trexio_assert(rc, TREXIO_SUCCESS)
+
+  endif
+
+
+! Basis
+! -----
+
+  print *, 'Basis'
+
+
+  rc = trexio_write_basis_type(f, 'Gaussian', len('Gaussian'))
+  call trexio_assert(rc, TREXIO_SUCCESS)
+
+  rc = trexio_write_basis_prim_num(f, prim_num)
+  call trexio_assert(rc, TREXIO_SUCCESS)
+
+   rc = trexio_write_basis_shell_num(f, shell_num)
+   call trexio_assert(rc, TREXIO_SUCCESS)
+
+   rc = trexio_write_basis_nucleus_index(f, basis_nucleus_index)
+   call trexio_assert(rc, TREXIO_SUCCESS)
+
+   rc = trexio_write_basis_shell_ang_mom(f, shell_ang_mom)
+   call trexio_assert(rc, TREXIO_SUCCESS)
+
+   allocate(factor(shell_num))
+   if (ao_normalized) then
+     factor(1:shell_num) = shell_normalization_factor(1:shell_num)
+   else
+     factor(1:shell_num) = 1.d0
+   endif
+   rc = trexio_write_basis_shell_factor(f, factor)
+   call trexio_assert(rc, TREXIO_SUCCESS)
+
+   deallocate(factor)
+
+  rc = trexio_write_basis_shell_index(f, shell_index)
+  call trexio_assert(rc, TREXIO_SUCCESS)
+
+  rc = trexio_write_basis_exponent(f, prim_expo)
+  call trexio_assert(rc, TREXIO_SUCCESS)
+
+  rc = trexio_write_basis_coefficient(f, prim_coef)
+  call trexio_assert(rc, TREXIO_SUCCESS)
+
+  allocate(factor(prim_num))
+  if (primitives_normalized) then
+    factor(1:prim_num) = prim_normalization_factor(1:prim_num)
+  else
+    factor(1:prim_num) = 1.d0
+  endif
+  rc = trexio_write_basis_prim_factor(f, factor)
+  call trexio_assert(rc, TREXIO_SUCCESS)
+  deallocate(factor)
+
+
+! Atomic orbitals
+! ---------------
+
+  print *, 'AOs'
+
+  rc = trexio_write_ao_num(f, ao_num)
+  call trexio_assert(rc, TREXIO_SUCCESS)
+
+  rc = trexio_write_ao_cartesian(f, 1)
+  call trexio_assert(rc, TREXIO_SUCCESS)
+
+  rc = trexio_write_ao_shell(f, ao_shell)
+  call trexio_assert(rc, TREXIO_SUCCESS)
+
+  integer :: i, pow0(3), powA(3), j, k, l, nz
+  double precision :: normA, norm0, C_A(3), overlap_x, overlap_z, overlap_y, c
+  nz=100
+
+  C_A(1) = 0.d0
+  C_A(2) = 0.d0
+  C_A(3) = 0.d0
+
+  allocate(factor(ao_num))
+  if (ao_normalized) then
+    do i=1,ao_num
+      l = ao_first_of_shell(ao_shell(i))
+      factor(i) = (ao_coef_normalized(i,1)+tiny(1.d0))/(ao_coef_normalized(l,1)+tiny(1.d0))
+    enddo
+  else
+    factor(:) = 1.d0
+  endif
+  rc = trexio_write_ao_normalization(f, factor)
+  call trexio_assert(rc, TREXIO_SUCCESS)
+  deallocate(factor)
+
+! One-e AO integrals
+! ------------------
+
+  if (export_ao_one_e_ints) then
+    print *, 'AO one-e integrals'
+
+    rc = trexio_write_ao_1e_int_overlap(f,ao_overlap)
+    call trexio_assert(rc, TREXIO_SUCCESS)
+
+    rc = trexio_write_ao_1e_int_kinetic(f,ao_kinetic_integrals)
+    call trexio_assert(rc, TREXIO_SUCCESS)
+
+    rc = trexio_write_ao_1e_int_potential_n_e(f,ao_integrals_n_e)
+    call trexio_assert(rc, TREXIO_SUCCESS)
+
+    if (do_pseudo) then
+      rc = trexio_write_ao_1e_int_ecp(f, ao_pseudo_integrals_local + ao_pseudo_integrals_non_local)
+      call trexio_assert(rc, TREXIO_SUCCESS)
+    endif
+
+    rc = trexio_write_ao_1e_int_core_hamiltonian(f,ao_one_e_integrals)
+    call trexio_assert(rc, TREXIO_SUCCESS)
+  end if
+
+! Two-e AO integrals
+! ------------------
+
+  if (export_ao_two_e_ints) then
+    print *, 'AO two-e integrals'
+    PROVIDE ao_two_e_integrals_in_map
+
+    integer(8), parameter :: BUFSIZE=100000_8
+    double precision :: eri_buffer(BUFSIZE), integral
+    integer(4) :: eri_index(4,BUFSIZE)
+    integer(8) :: icount, offset
+
+    double precision, external :: get_ao_two_e_integral
+
+
+    icount = 0_8
+    offset = 0_8
+    do l=1,ao_num
+      do k=1,ao_num
+        do j=l,ao_num
+          do i=k,ao_num
+            if (i==j .and. k<l) cycle
+            if (i<j) cycle
+            integral = get_ao_two_e_integral(i,j,k,l,ao_integrals_map)
+            if (integral == 0.d0) cycle
+            icount += 1_8
+            eri_buffer(icount) = integral
+            eri_index(1,icount) = i
+            eri_index(2,icount) = j
+            eri_index(3,icount) = k
+            eri_index(4,icount) = l
+            if (icount == BUFSIZE) then
+              rc = trexio_write_ao_2e_int_eri(f, offset, icount, eri_index, eri_buffer)
+              call trexio_assert(rc, TREXIO_SUCCESS)
+              offset += icount
+              icount = 0_8
+            end if
+          end do
+        end do
+      end do
+    end do
+
+    if (icount >= 0_8) then
+      rc = trexio_write_ao_2e_int_eri(f, offset, icount, eri_index, eri_buffer)
+      call trexio_assert(rc, TREXIO_SUCCESS)
+    end if
+  end if
+
+! Two-e AO integrals - Cholesky
+! -----------------------------
+
+  integer(4) :: chol_index(3,BUFSIZE)
+  double precision :: chol_buffer(BUFSIZE)
+
+  if (export_ao_two_e_ints_cholesky) then
+    print *, 'AO two-e integrals Cholesky'
+
+    rc = trexio_write_ao_2e_int_eri_cholesky_num(f, cholesky_ao_num)
+    call trexio_assert(rc, TREXIO_SUCCESS)
+
+    icount = 0_8
+    offset = 0_8
+    do k=1,cholesky_ao_num
+     do j=1,ao_num
+      do i=1,ao_num
+         integral = cholesky_ao(i,j,k)
+         if (integral == 0.d0) cycle
+         icount += 1_8
+         chol_buffer(icount) = integral
+         chol_index(1,icount) = i
+         chol_index(2,icount) = j
+         chol_index(3,icount) = k
+         if (icount == BUFSIZE) then
+           rc = trexio_write_ao_2e_int_eri_cholesky(f, offset, icount, chol_index, chol_buffer)
+           call trexio_assert(rc, TREXIO_SUCCESS)
+           offset += icount
+           icount = 0_8
+         end if
+      end do
+     end do
+    end do
+
+    if (icount > 0_8) then
+      rc = trexio_write_ao_2e_int_eri_cholesky(f, offset, icount, chol_index, chol_buffer)
+      call trexio_assert(rc, TREXIO_SUCCESS)
+    end if
+  end if
+
+
+
+! Molecular orbitals
+! ------------------
+
+  print *, 'MOs'
+
+  rc = trexio_write_mo_type(f, mo_label, len(trim(mo_label)))
+  call trexio_assert(rc, TREXIO_SUCCESS)
+
+  rc = trexio_write_mo_num(f, mo_num)
+  call trexio_assert(rc, TREXIO_SUCCESS)
+
+  rc = trexio_write_mo_coefficient(f, mo_coef)
+  call trexio_assert(rc, TREXIO_SUCCESS)
+
+  if ( (trim(mo_label) == 'Canonical').and. &
+       (export_mo_two_e_ints_cholesky.or.export_mo_two_e_ints) ) then
+    rc = trexio_write_mo_energy(f, fock_matrix_diag_mo)
+    call trexio_assert(rc, TREXIO_SUCCESS)
+  endif
+
+  rc = trexio_write_mo_class(f, mo_class, len(mo_class(1)))
+  call trexio_assert(rc, TREXIO_SUCCESS)
+
+! One-e MO integrals
+! ------------------
+
+  if (export_mo_one_e_ints) then
+    print *, 'MO one-e integrals'
+
+    rc = trexio_write_mo_1e_int_kinetic(f,mo_kinetic_integrals)
+    call trexio_assert(rc, TREXIO_SUCCESS)
+
+    rc = trexio_write_mo_1e_int_potential_n_e(f,mo_integrals_n_e)
+    call trexio_assert(rc, TREXIO_SUCCESS)
+
+    if (do_pseudo) then
+      rc = trexio_write_mo_1e_int_ecp(f,mo_pseudo_integrals_local)
+      call trexio_assert(rc, TREXIO_SUCCESS)
+    endif
+
+    rc = trexio_write_mo_1e_int_core_hamiltonian(f,mo_one_e_integrals)
+    call trexio_assert(rc, TREXIO_SUCCESS)
+  end if
+
+! Two-e MO integrals
+! ------------------
+
+  if (export_mo_two_e_ints) then
+    print *, 'MO two-e integrals'
+    PROVIDE mo_two_e_integrals_in_map
+
+    double precision, external :: mo_two_e_integral
+
+
+    icount = 0_8
+    offset = 0_8
+    do l=1,mo_num
+      do k=1,mo_num
+        do j=l,mo_num
+          do i=k,mo_num
+            if (i==j .and. k<l) cycle
+            if (i<j) cycle
+            integral = mo_two_e_integral(i,j,k,l)
+            if (integral == 0.d0) cycle
+            icount += 1_8
+            eri_buffer(icount) = integral
+            eri_index(1,icount) = i
+            eri_index(2,icount) = j
+            eri_index(3,icount) = k
+            eri_index(4,icount) = l
+            if (icount == BUFSIZE) then
+              rc = trexio_write_mo_2e_int_eri(f, offset, icount, eri_index, eri_buffer)
+              call trexio_assert(rc, TREXIO_SUCCESS)
+              offset += icount
+              icount = 0_8
+            end if
+          end do
+        end do
+      end do
+    end do
+
+    if (icount > 0_8) then
+      rc = trexio_write_mo_2e_int_eri(f, offset, icount, eri_index, eri_buffer)
+      call trexio_assert(rc, TREXIO_SUCCESS)
+    end if
+  end if
+
+! Two-e MO integrals - Cholesky
+! -----------------------------
+
+  if (export_mo_two_e_ints_cholesky) then
+    print *, 'MO two-e integrals Cholesky'
+
+    rc = trexio_write_mo_2e_int_eri_cholesky_num(f, cholesky_ao_num)
+    call trexio_assert(rc, TREXIO_SUCCESS)
+
+    icount = 0_8
+    offset = 0_8
+    do k=1,cholesky_ao_num
+     do j=1,mo_num
+      do i=1,mo_num
+         integral = cholesky_mo(i,j,k)
+         if (integral == 0.d0) cycle
+         icount += 1_8
+         chol_buffer(icount) = integral
+         chol_index(1,icount) = i
+         chol_index(2,icount) = j
+         chol_index(3,icount) = k
+         if (icount == BUFSIZE) then
+           rc = trexio_write_mo_2e_int_eri_cholesky(f, offset, icount, chol_index, chol_buffer)
+           call trexio_assert(rc, TREXIO_SUCCESS)
+           offset += icount
+           icount = 0_8
+         end if
+      end do
+     end do
+    end do
+
+    if (icount > 0_8) then
+      rc = trexio_write_mo_2e_int_eri_cholesky(f, offset, icount, chol_index, chol_buffer)
+      call trexio_assert(rc, TREXIO_SUCCESS)
+    end if
+  end if
+
+
+! One-e RDM
+! ---------
+
+  rc = trexio_write_rdm_1e(f,one_e_dm_mo)
+  call trexio_assert(rc, TREXIO_SUCCESS)
+
+  rc = trexio_write_rdm_1e_up(f,one_e_dm_mo_alpha_average)
+  call trexio_assert(rc, TREXIO_SUCCESS)
+
+  rc = trexio_write_rdm_1e_dn(f,one_e_dm_mo_beta_average)
+  call trexio_assert(rc, TREXIO_SUCCESS)
+
+
+! Two-e RDM
+! ---------
+
+  if (export_rdm) then
+    PROVIDE two_e_dm_mo
+    print *, 'Two-e RDM'
+
+    icount = 0_8
+    offset = 0_8
+    do l=1,mo_num
+      do k=1,mo_num
+        do j=1,mo_num
+          do i=1,mo_num
+            integral = two_e_dm_mo(i,j,k,l)
+            if (integral == 0.d0) cycle
+            icount += 1_8
+            eri_buffer(icount) = integral
+            eri_index(1,icount) = i
+            eri_index(2,icount) = j
+            eri_index(3,icount) = k
+            eri_index(4,icount) = l
+            if (icount == BUFSIZE) then
+              rc = trexio_write_rdm_2e(f, offset, icount, eri_index, eri_buffer)
+              call trexio_assert(rc, TREXIO_SUCCESS)
+              offset += icount
+              icount = 0_8
+            end if
+          end do
+        end do
+      end do
+    end do
+
+    if (icount >= 0_8) then
+      rc = trexio_write_rdm_2e(f, offset, icount, eri_index, eri_buffer)
+      call trexio_assert(rc, TREXIO_SUCCESS)
+    end if
+  end if
+
+
+! ------------------------------------------------------------------------------
+
+  ! Determinants
+  ! ------------
+
+    integer*8, allocatable :: det_buffer(:,:,:)
+    double precision, allocatable :: coef_buffer(:,:)
+    integer :: nint
+
+!    rc = trexio_read_determinant_int64_num(f, nint)
+!    call trexio_assert(rc, TREXIO_SUCCESS)
+    nint = N_int
+    if (nint /= N_int) then
+       stop 'Problem with N_int'
+    endif
+    allocate ( det_buffer(nint, 2, BUFSIZE), coef_buffer(BUFSIZE, n_states) )
+
+    icount = 0_8
+    offset = 0_8
+    rc = trexio_write_state_num(f, n_states)
+    call trexio_assert(rc, TREXIO_SUCCESS)
+
+    rc = trexio_set_state (f, 0)
+    call trexio_assert(rc, TREXIO_SUCCESS)
+    do k=1,n_det
+       icount += 1_8
+       det_buffer(1:nint, 1:2, icount) = psi_det(1:N_int, 1:2, k)
+       coef_buffer(icount,1:N_states) = psi_coef(k,1:N_states)
+       if (icount == BUFSIZE) then
+         call trexio_assert(rc, TREXIO_SUCCESS)
+         rc = trexio_write_determinant_list(f, offset, icount, det_buffer)
+         call trexio_assert(rc, TREXIO_SUCCESS)
+         do i=1,N_states
+           rc = trexio_set_state (f, i-1)
+           call trexio_assert(rc, TREXIO_SUCCESS)
+           rc = trexio_write_determinant_coefficient(f, offset, icount, coef_buffer(1,i))
+         end do
+         rc = trexio_set_state (f, 0)
+         offset += icount
+         icount = 0_8
+       end if
+    end do
+
+  if (icount >= 0_8) then
+       call trexio_assert(rc, TREXIO_SUCCESS)
+       rc = trexio_write_determinant_list(f, offset, icount, det_buffer)
+       call trexio_assert(rc, TREXIO_SUCCESS)
+       do i=1,N_states
+         rc = trexio_set_state (f, i-1)
+         call trexio_assert(rc, TREXIO_SUCCESS)
+         rc = trexio_write_determinant_coefficient(f, offset, icount, coef_buffer(1,i))
+       end do
+       rc = trexio_set_state (f, 0)
+  end if
+
+  deallocate ( det_buffer, coef_buffer )
+
+  rc = trexio_close(f)
+  call trexio_assert(rc, TREXIO_SUCCESS)
+
+end
+
+
+! -*- mode: f90 -*-
diff --git a/src/trexio/import_trexio_determinants.irp.f b/src/trexio/import_trexio_determinants.irp.f
new file mode 100644
index 00000000..1759bb94
--- /dev/null
+++ b/src/trexio/import_trexio_determinants.irp.f
@@ -0,0 +1,79 @@
+program import_determinants_ao
+  call run
+end
+
+subroutine run
+  use trexio
+  use map_module
+  implicit none
+  BEGIN_DOC
+! Program to import determinants from TREXIO
+  END_DOC
+
+  integer(trexio_t)              :: f ! TREXIO file handle
+  integer(trexio_exit_code)      :: rc
+
+  integer :: m
+
+  double precision, allocatable :: coef_buffer(:,:)
+  integer*8       , allocatable :: det_buffer(:,:,:)
+
+  f = trexio_open(trexio_filename, 'r', TREXIO_AUTO, rc)
+  if (f == 0_8) then
+    print *, 'Unable to open TREXIO file for reading'
+    print *, 'rc = ', rc
+    stop -1
+  endif
+
+
+
+  ! Determinants
+  ! ------------
+
+  integer :: nint, nstates
+  integer :: bufsize
+
+  rc = trexio_read_state_num(f, nstates)
+  call trexio_assert(rc, TREXIO_SUCCESS)
+
+!  rc = trexio_read_determinant_int64_num(f, nint)
+!  call trexio_assert(rc, TREXIO_SUCCESS)
+  nint = N_int
+  if (nint /= N_int) then
+     stop 'Problem with N_int'
+  endif
+
+  integer*8 :: offset, icount
+
+  rc = trexio_read_determinant_num(f, bufsize)
+  call trexio_assert(rc, TREXIO_SUCCESS)
+  print *, 'N_det = ', bufsize
+
+  allocate ( det_buffer(nint, 2, bufsize), coef_buffer(bufsize, n_states) )
+
+
+  offset = 0_8
+  icount = bufsize
+
+  rc = trexio_read_determinant_list(f, offset, icount, det_buffer)
+  call trexio_assert(rc, TREXIO_SUCCESS)
+  if (icount /= bufsize) then
+      print *, 'error: bufsize /= N_det: ', bufsize, icount
+      stop -1
+  endif
+
+  do m=1,nstates
+    rc = trexio_set_state(f, m-1)
+    call trexio_assert(rc, TREXIO_SUCCESS)
+    rc = trexio_read_determinant_coefficient(f, offset, icount, coef_buffer(1,m))
+    call trexio_assert(rc, TREXIO_SUCCESS)
+    if (icount /= bufsize) then
+        print *, 'error: bufsize /= N_det for state', m, ':', icount, bufsize
+        stop -1
+    endif
+  enddo
+
+  call save_wavefunction_general(bufsize,nstates,det_buffer,size(coef_buffer,1),coef_buffer)
+
+
+end
diff --git a/src/trexio/import_trexio_integrals.irp.f b/src/trexio/import_trexio_integrals.irp.f
new file mode 100644
index 00000000..9f9ad9d6
--- /dev/null
+++ b/src/trexio/import_trexio_integrals.irp.f
@@ -0,0 +1,146 @@
+program import_integrals_ao
+  use trexio
+  implicit none
+  integer(trexio_t)              :: f ! TREXIO file handle
+  integer(trexio_exit_code)      :: rc
+
+  f = trexio_open(trexio_filename, 'r', TREXIO_AUTO, rc)
+  if (f == 0_8) then
+    print *, 'Unable to open TREXIO file for reading'
+    print *, 'rc = ', rc
+    stop -1
+  endif
+
+  call run(f)
+  rc = trexio_close(f)
+  call trexio_assert(rc, TREXIO_SUCCESS)
+end
+
+subroutine run(f)
+  use trexio
+  use map_module
+  implicit none
+  BEGIN_DOC
+! Program to import integrals from TREXIO
+  END_DOC
+
+  integer(trexio_t), intent(in)  :: f ! TREXIO file handle
+  integer(trexio_exit_code)      :: rc
+
+  integer ::i,j,k,l
+  integer(8) :: m, n_integrals
+  double precision :: integral
+
+  integer(key_kind), allocatable   :: buffer_i(:)
+  real(integral_kind), allocatable :: buffer_values(:)
+
+
+  double precision, allocatable :: A(:,:)
+  double precision, allocatable :: V(:)
+  integer         , allocatable :: Vi(:,:)
+  double precision              :: s
+
+  if (trexio_has_nucleus_repulsion(f) == TREXIO_SUCCESS) then
+    rc = trexio_read_nucleus_repulsion(f, s)
+    call trexio_assert(rc, TREXIO_SUCCESS)
+    if (rc /= TREXIO_SUCCESS) then
+      print *, irp_here, rc
+      print *, 'Error reading nuclear repulsion'
+      stop -1
+    endif
+    call ezfio_set_nuclei_nuclear_repulsion(s)
+    call ezfio_set_nuclei_io_nuclear_repulsion('Read')
+  endif
+
+  ! AO integrals
+  ! ------------
+
+  allocate(A(ao_num, ao_num))
+
+
+  if (trexio_has_ao_1e_int_overlap(f) == TREXIO_SUCCESS) then
+    rc = trexio_read_ao_1e_int_overlap(f, A)
+    if (rc /= TREXIO_SUCCESS) then
+      print *, irp_here
+      print *, 'Error reading AO overlap'
+      stop -1
+    endif
+    call ezfio_set_ao_one_e_ints_ao_integrals_overlap(A)
+    call ezfio_set_ao_one_e_ints_io_ao_integrals_overlap('Read')
+  endif
+
+  if (trexio_has_ao_1e_int_kinetic(f) == TREXIO_SUCCESS) then
+    rc = trexio_read_ao_1e_int_kinetic(f, A)
+    if (rc /= TREXIO_SUCCESS) then
+      print *, irp_here
+      print *, 'Error reading AO kinetic integrals'
+      stop -1
+    endif
+    call ezfio_set_ao_one_e_ints_ao_integrals_kinetic(A)
+    call ezfio_set_ao_one_e_ints_io_ao_integrals_kinetic('Read')
+  endif
+
+!  if (trexio_has_ao_1e_int_ecp(f) == TREXIO_SUCCESS) then
+!    rc = trexio_read_ao_1e_int_ecp(f, A)
+!    if (rc /= TREXIO_SUCCESS) then
+!      print *, irp_here
+!      print *, 'Error reading AO ECP local integrals'
+!      stop -1
+!    endif
+!    call ezfio_set_ao_one_e_ints_ao_integrals_pseudo(A)
+!    call ezfio_set_ao_one_e_ints_io_ao_integrals_pseudo('Read')
+!  endif
+
+  if (trexio_has_ao_1e_int_potential_n_e(f) == TREXIO_SUCCESS) then
+    rc = trexio_read_ao_1e_int_potential_n_e(f, A)
+    if (rc /= TREXIO_SUCCESS) then
+      print *, irp_here
+      print *, 'Error reading AO potential N-e integrals'
+      stop -1
+    endif
+    call ezfio_set_ao_one_e_ints_ao_integrals_n_e(A)
+    call ezfio_set_ao_one_e_ints_io_ao_integrals_n_e('Read')
+  endif
+
+  deallocate(A)
+
+  ! AO 2e integrals
+  ! ---------------
+  PROVIDE ao_integrals_map
+
+  integer*4 :: BUFSIZE
+  BUFSIZE=ao_num**2
+  allocate(buffer_i(BUFSIZE), buffer_values(BUFSIZE))
+  allocate(Vi(4,BUFSIZE), V(BUFSIZE))
+
+  integer*8 :: offset, icount
+
+  offset = 0_8
+  icount = BUFSIZE
+  rc = TREXIO_SUCCESS
+  do while (icount == size(V))
+    rc = trexio_read_ao_2e_int_eri(f, offset, icount, Vi, V)
+    do m=1,icount
+      i = Vi(1,m)
+      j = Vi(2,m)
+      k = Vi(3,m)
+      l = Vi(4,m)
+      integral = V(m)
+      call two_e_integrals_index(i, j, k, l, buffer_i(m) )
+      buffer_values(m) = integral
+    enddo
+    call insert_into_ao_integrals_map(int(icount,4),buffer_i,buffer_values)
+    offset = offset + icount
+    if (rc /= TREXIO_SUCCESS) then
+        exit
+    endif
+  end do
+  n_integrals = offset
+
+  call map_sort(ao_integrals_map)
+  call map_unique(ao_integrals_map)
+
+  call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map)
+  call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals('Read')
+
+end
diff --git a/src/trexio/qp_import_trexio.py b/src/trexio/qp_import_trexio.py
new file mode 100755
index 00000000..de8d1269
--- /dev/null
+++ b/src/trexio/qp_import_trexio.py
@@ -0,0 +1,415 @@
+#!/usr/bin/env python3
+"""
+convert TREXIO file to EZFIO
+
+Usage:
+    qp_import_trexio [-o EZFIO_DIR] FILE
+
+Options:
+    -o --output=EZFIO_DIR    Produced directory
+                             by default is FILE.ezfio
+
+"""
+
+import sys
+import os
+import trexio
+import numpy as np
+from functools import reduce
+from ezfio import ezfio
+from docopt import docopt
+
+
+try:
+    QP_ROOT = os.environ["QP_ROOT"]
+    QP_EZFIO = os.environ["QP_EZFIO"]
+except KeyError:
+    print("Error: QP_ROOT environment variable not found.")
+    sys.exit(1)
+else:
+    sys.path = [QP_EZFIO + "/Python",
+                QP_ROOT + "/install/resultsFile",
+                QP_ROOT + "/install",
+                QP_ROOT + "/scripts"] + sys.path
+
+
+def generate_xyz(l):
+
+    def create_z(x,y,z):
+       return (x, y, l-(x+y))
+
+    def create_y(accu,x,y,z):
+       if y == 0:
+          result = [create_z(x,y,z)] + accu
+       else:
+          result = create_y([create_z(x,y,z)] + accu , x, y-1, z)
+       return result
+
+    def create_x(accu,x,y,z):
+       if x == 0:
+          result = create_y([], x,y,z) + accu
+       else:
+          xnew = x-1
+          ynew = l-xnew
+          result = create_x(create_y([],x,y,z) + accu , xnew, ynew, z)
+       return result
+
+    result = create_x([], l, 0, 0)
+    result.reverse()
+    return result
+
+
+
+def write_ezfio(trexio_filename, filename):
+
+    try:
+        trexio_file = trexio.File(trexio_filename,mode='r',back_end=trexio.TREXIO_TEXT)
+    except:
+        trexio_file = trexio.File(trexio_filename,mode='r',back_end=trexio.TREXIO_HDF5)
+
+    ezfio.set_file(filename)
+    ezfio.set_trexio_trexio_file(trexio_filename)
+
+    print("Nuclei\t\t...\t", end=' ')
+
+    charge = [0.]
+    if trexio.has_nucleus(trexio_file):
+        charge = trexio.read_nucleus_charge(trexio_file)
+        ezfio.set_nuclei_nucl_num(len(charge))
+        ezfio.set_nuclei_nucl_charge(charge)
+
+        coord = trexio.read_nucleus_coord(trexio_file)
+        coord = np.transpose(coord)
+        ezfio.set_nuclei_nucl_coord(coord)
+
+        label = trexio.read_nucleus_label(trexio_file)
+        nucl_num = trexio.read_nucleus_num(trexio_file)
+
+        # Transformt H1 into H
+        import re
+        p = re.compile(r'(\d*)$')
+        label = [p.sub("", x).capitalize() for x in label]
+        ezfio.set_nuclei_nucl_label(label)
+
+    else:
+        ezfio.set_nuclei_nucl_num(1)
+        ezfio.set_nuclei_nucl_charge([0.])
+        ezfio.set_nuclei_nucl_coord([0.,0.,0.])
+        ezfio.set_nuclei_nucl_label(["X"])
+
+    print("OK")
+
+
+    print("Electrons\t...\t", end=' ')
+
+    try:
+        num_beta = trexio.read_electron_dn_num(trexio_file)
+    except:
+        num_beta = sum(charge)//2
+
+    try:
+        num_alpha = trexio.read_electron_up_num(trexio_file)
+    except:
+        num_alpha = sum(charge) - num_beta
+
+    if num_alpha == 0:
+        print("\n\nError: There are zero electrons in the TREXIO file.\n\n")
+        sys.exit(1)
+    ezfio.set_electrons_elec_alpha_num(num_alpha)
+    ezfio.set_electrons_elec_beta_num(num_beta)
+
+    print("OK")
+
+    print("Basis\t\t...\t", end=' ')
+
+    shell_num = 0
+    try:
+        basis_type = trexio.read_basis_type(trexio_file)
+
+        if basis_type.lower() not in ["gaussian", "slater"]:
+            raise TypeError
+
+        shell_num   = trexio.read_basis_shell_num(trexio_file)
+        prim_num    = trexio.read_basis_prim_num(trexio_file)
+        ang_mom     = trexio.read_basis_shell_ang_mom(trexio_file)
+        nucl_index  = trexio.read_basis_nucleus_index(trexio_file)
+        exponent    = trexio.read_basis_exponent(trexio_file)
+        coefficient = trexio.read_basis_coefficient(trexio_file)
+        shell_index = trexio.read_basis_shell_index(trexio_file)
+        ao_shell    = trexio.read_ao_shell(trexio_file)
+
+        ezfio.set_basis_basis("Read from TREXIO")
+        ezfio.set_basis_shell_num(shell_num)
+        ezfio.set_basis_prim_num(prim_num)
+        ezfio.set_basis_shell_ang_mom(ang_mom)
+        ezfio.set_basis_basis_nucleus_index([ x+1 for x in nucl_index ])
+        ezfio.set_basis_prim_expo(exponent)
+        ezfio.set_basis_prim_coef(coefficient)
+
+        nucl_shell_num = []
+        prev = None
+        m = 0
+        for i in ao_shell:
+            if i != prev:
+               m += 1
+               if prev is None or nucl_index[i] != nucl_index[prev]:
+                    nucl_shell_num.append(m)
+                    m = 0
+            prev = i
+        assert (len(nucl_shell_num) == nucl_num)
+
+        shell_prim_num = []
+        prev = shell_index[0]
+        count = 0
+        for i in shell_index:
+            if i != prev:
+               shell_prim_num.append(count)
+               count = 0
+            count += 1
+            prev = i
+        shell_prim_num.append(count)
+
+        assert (len(shell_prim_num) == shell_num)
+
+        ezfio.set_basis_shell_prim_num(shell_prim_num)
+        ezfio.set_basis_shell_index([x+1 for x in shell_index])
+        ezfio.set_basis_nucleus_shell_num(nucl_shell_num)
+
+
+        shell_factor = trexio.read_basis_shell_factor(trexio_file)
+        prim_factor  = trexio.read_basis_prim_factor(trexio_file)
+
+        print("OK")
+    except:
+        print("None")
+        ezfio.set_ao_basis_ao_cartesian(True)
+
+    print("AOS\t\t...\t", end=' ')
+
+    try:
+        cartesian = trexio.read_ao_cartesian(trexio_file)
+    except:
+        cartesian = True
+
+    if not cartesian:
+        raise TypeError('Only cartesian TREXIO files can be converted')
+
+    ao_num = trexio.read_ao_num(trexio_file)
+    ezfio.set_ao_basis_ao_num(ao_num)
+
+    if shell_num > 0:
+        ao_shell    = trexio.read_ao_shell(trexio_file)
+        at = [ nucl_index[i]+1 for i in ao_shell ]
+        ezfio.set_ao_basis_ao_nucl(at)
+
+        num_prim0 = [ 0 for i in range(shell_num) ]
+        for i in shell_index:
+            num_prim0[i] += 1
+
+        coef = {}
+        expo = {}
+        for i,c in enumerate(coefficient):
+            idx = shell_index[i]
+            if idx in coef:
+              coef[idx].append(c)
+              expo[idx].append(exponent[i])
+            else:
+              coef[idx] = [c]
+              expo[idx] = [exponent[i]]
+
+        coefficient = []
+        exponent    = []
+        power_x     = []
+        power_y     = []
+        power_z     = []
+        num_prim    = []
+
+        for i in range(shell_num):
+            for x,y,z in generate_xyz(ang_mom[i]):
+                power_x.append(x)
+                power_y.append(y)
+                power_z.append(z)
+                coefficient.append(coef[i])
+                exponent.append(expo[i])
+                num_prim.append(num_prim0[i])
+
+        assert (len(coefficient) == ao_num)
+        ezfio.set_ao_basis_ao_power(power_x + power_y + power_z)
+        ezfio.set_ao_basis_ao_prim_num(num_prim)
+
+        prim_num_max = max( [ len(x) for x in coefficient ] )
+
+        for i in range(ao_num):
+            coefficient[i] += [0. for j in range(len(coefficient[i]), prim_num_max)]
+            exponent   [i] += [0. for j in range(len(exponent[i]), prim_num_max)]
+
+        coefficient = reduce(lambda x, y: x + y, coefficient, [])
+        exponent    = reduce(lambda x, y: x + y, exponent   , [])
+
+        coef = []
+        expo = []
+        for i in range(prim_num_max):
+            for j in range(i, len(coefficient), prim_num_max):
+                coef.append(coefficient[j])
+                expo.append(exponent[j])
+
+#        ezfio.set_ao_basis_ao_prim_num_max(prim_num_max)
+        ezfio.set_ao_basis_ao_coef(coef)
+        ezfio.set_ao_basis_ao_expo(expo)
+        ezfio.set_ao_basis_ao_basis("Read from TREXIO")
+
+    print("OK")
+
+
+    #                _
+    # |\/|  _   _   |_)  _.  _ o  _
+    # |  | (_) _>   |_) (_| _> | _>
+    #
+
+    print("MOS\t\t...\t", end=' ')
+
+    labels = { "Canonical" : "Canonical",
+               "RHF" : "Canonical",
+               "BOYS" : "Localized",
+               "ROHF" : "Canonical",
+               "UHF" : "Canonical",
+               "Natural": "Natural" }
+    try:
+      label = labels[trexio.read_mo_type(trexio_file)]
+    except:
+      label = "None"
+    ezfio.set_mo_basis_mo_label(label)
+
+    try:
+      clss = trexio.read_mo_class(trexio_file)
+      core     = [ i for i in clss if i.lower() == "core" ]
+      inactive = [ i for i in clss if i.lower() == "inactive" ]
+      active   = [ i for i in clss if i.lower() == "active" ]
+      virtual  = [ i for i in clss if i.lower() == "virtual" ]
+      deleted  = [ i for i in clss if i.lower() == "deleted" ]
+    except trexio.Error:
+      pass
+
+    try:
+      mo_num = trexio.read_mo_num(trexio_file)
+      ezfio.set_mo_basis_mo_num(mo_num)
+
+      MoMatrix = trexio.read_mo_coefficient(trexio_file)
+      ezfio.set_mo_basis_mo_coef(MoMatrix)
+
+      mo_occ = [ 0. for i in range(mo_num) ]
+      for i in range(num_alpha):
+         mo_occ[i] += 1.
+      for i in range(num_beta):
+         mo_occ[i] += 1.
+      ezfio.set_mo_basis_mo_occ(mo_occ)
+    except:
+      pass
+
+    print("OK")
+
+
+    print("Pseudos\t\t...\t", end=' ')
+
+    ezfio.set_pseudo_do_pseudo(False)
+
+    if trexio.has_ecp_ang_mom(trexio_file):
+        ezfio.set_pseudo_do_pseudo(True)
+        max_ang_mom_plus_1 = trexio.read_ecp_max_ang_mom_plus_1(trexio_file)
+        z_core = trexio.read_ecp_z_core(trexio_file)
+        ang_mom = trexio.read_ecp_ang_mom(trexio_file)
+        nucleus_index = trexio.read_ecp_nucleus_index(trexio_file)
+        exponent = trexio.read_ecp_exponent(trexio_file)
+        coefficient = trexio.read_ecp_coefficient(trexio_file)
+        power = trexio.read_ecp_power(trexio_file)
+
+        lmax = max( max_ang_mom_plus_1 ) - 1
+        ezfio.set_pseudo_pseudo_lmax(lmax)
+        ezfio.set_pseudo_nucl_charge_remove(z_core)
+
+        prev_center = None
+        ecp = {}
+        for i in range(len(ang_mom)):
+            center = nucleus_index[i]
+            if center != prev_center:
+               ecp[center] = { "lmax": max_ang_mom_plus_1[center],
+                               "zcore": z_core[center],
+                               "contr": {} }
+               for j in range(max_ang_mom_plus_1[center]+1):
+                    ecp[center]["contr"][j] = []
+
+            ecp[center]["contr"][ang_mom[i]].append( (coefficient[i], power[i], exponent[i]) )
+            prev_center = center
+
+        ecp_loc = {}
+        ecp_nl  = {}
+        kmax    = 0
+        klocmax    = 0
+        for center in ecp:
+            ecp_nl [center] = {}
+            for k in ecp[center]["contr"]:
+                if k == ecp[center]["lmax"]:
+                    ecp_loc[center] = ecp[center]["contr"][k]
+                    klocmax = max(len(ecp_loc[center]), klocmax)
+                else:
+                    ecp_nl [center][k] = ecp[center]["contr"][k]
+                    kmax = max(len(ecp_nl [center][k]), kmax)
+
+        ezfio.set_pseudo_pseudo_klocmax(klocmax)
+        ezfio.set_pseudo_pseudo_kmax(kmax)
+
+        pseudo_n_k = [[0  for _ in range(nucl_num)] for _ in range(klocmax)]
+        pseudo_v_k = [[0. for _ in range(nucl_num)] for _ in range(klocmax)]
+        pseudo_dz_k = [[0. for _ in range(nucl_num)] for _ in range(klocmax)]
+        pseudo_n_kl = [[[0  for _ in range(nucl_num)] for _ in range(kmax)] for _ in range(lmax+1)]
+        pseudo_v_kl = [[[0. for _ in range(nucl_num)] for _ in range(kmax)] for _ in range(lmax+1)]
+        pseudo_dz_kl = [[[0. for _ in range(nucl_num)] for _ in range(kmax)] for _ in range(lmax+1)]
+        for center in ecp_loc:
+            for k in range( len(ecp_loc[center]) ):
+                v, n, dz = ecp_loc[center][k]
+                pseudo_n_k[k][center] = n
+                pseudo_v_k[k][center] = v
+                pseudo_dz_k[k][center] = dz
+
+        ezfio.set_pseudo_pseudo_n_k(pseudo_n_k)
+        ezfio.set_pseudo_pseudo_v_k(pseudo_v_k)
+        ezfio.set_pseudo_pseudo_dz_k(pseudo_dz_k)
+
+        for center in ecp_nl:
+            for l in range( len(ecp_nl[center]) ):
+                for k in range( len(ecp_nl[center][l]) ):
+                    v, n, dz = ecp_nl[center][l][k]
+                    pseudo_n_kl[l][k][center] = n
+                    pseudo_v_kl[l][k][center] = v
+                    pseudo_dz_kl[l][k][center] = dz
+
+        ezfio.set_pseudo_pseudo_n_kl(pseudo_n_kl)
+        ezfio.set_pseudo_pseudo_v_kl(pseudo_v_kl)
+        ezfio.set_pseudo_pseudo_dz_kl(pseudo_dz_kl)
+
+
+    print("OK")
+
+
+
+
+def get_full_path(file_path):
+    file_path = os.path.expanduser(file_path)
+    file_path = os.path.expandvars(file_path)
+    return file_path
+
+
+if __name__ == '__main__':
+    ARGUMENTS = docopt(__doc__)
+
+    FILE = get_full_path(ARGUMENTS['FILE'])
+    trexio_filename = FILE
+
+    if ARGUMENTS["--output"]:
+        EZFIO_FILE = get_full_path(ARGUMENTS["--output"])
+    else:
+        EZFIO_FILE = "{0}.ezfio".format(FILE)
+
+    write_ezfio(trexio_filename, EZFIO_FILE)
+    sys.stdout.flush()
+
diff --git a/src/trexio/trexio_file.irp.f b/src/trexio/trexio_file.irp.f
new file mode 100644
index 00000000..c9897748
--- /dev/null
+++ b/src/trexio/trexio_file.irp.f
@@ -0,0 +1,20 @@
+BEGIN_PROVIDER [ character*(1024), trexio_filename ]
+ implicit none
+ BEGIN_DOC
+ ! Name of the TREXIO file
+ END_DOC
+ character*(1024) :: prefix
+
+ trexio_filename = trexio_file
+
+ if (trexio_file == 'None') then
+    prefix = trim(ezfio_work_dir)//trim(ezfio_filename)
+    if (backend == 0) then
+      trexio_filename = trim(prefix)//'.h5'
+    else if (backend == 1) then
+      trexio_filename = trim(prefix)
+    endif
+ endif
+END_PROVIDER
+
+
diff --git a/src/trexio/trexio_module.F90 b/src/trexio/trexio_module.F90
new file mode 100644
index 00000000..acd08492
--- /dev/null
+++ b/src/trexio/trexio_module.F90
@@ -0,0 +1 @@
+#include "trexio_f.f90"

From a2627e79255f3b490beca663ae1f1464e76ab96d Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Fri, 12 May 2023 16:04:45 +0200
Subject: [PATCH 09/27] Introduced TREXIO in QP

---
 configure                               |   2 +-
 scripts/compilation/qp_create_ninja     |   2 +-
 src/trexio/export_trexio_routines.irp.f | 223 +++++++++++++-----------
 src/two_body_rdm/two_e_dm_mo.irp.f      |   1 -
 4 files changed, 123 insertions(+), 105 deletions(-)

diff --git a/configure b/configure
index 4dd753ff..66bc9419 100755
--- a/configure
+++ b/configure
@@ -9,7 +9,7 @@ echo "QP_ROOT="$QP_ROOT
 unset CC
 unset CCXX
 
-TREXIO_VERSION=2.3.1
+TREXIO_VERSION=2.3.2
 
 # Force GCC instead of ICC for dependencies
 export CC=gcc
diff --git a/scripts/compilation/qp_create_ninja b/scripts/compilation/qp_create_ninja
index 27b34901..606fd0f6 100755
--- a/scripts/compilation/qp_create_ninja
+++ b/scripts/compilation/qp_create_ninja
@@ -38,7 +38,7 @@ def comp_path(path):
 
 from qp_path import QP_ROOT, QP_SRC, QP_EZFIO
 
-LIB = " -lz"
+LIB = " -lz -ltrexio"
 EZFIO_LIB = join("$QP_ROOT", "lib", "libezfio_irp.a")
 ZMQ_LIB = join("$QP_ROOT", "lib", "libf77zmq.a") + " "  + join("$QP_ROOT", "lib", "libzmq.a") + " -lstdc++ -lrt -ldl"
 ROOT_BUILD_NINJA = join("$QP_ROOT", "config", "build.ninja")
diff --git a/src/trexio/export_trexio_routines.irp.f b/src/trexio/export_trexio_routines.irp.f
index d69e7a70..c55ddc5e 100644
--- a/src/trexio/export_trexio_routines.irp.f
+++ b/src/trexio/export_trexio_routines.irp.f
@@ -5,24 +5,35 @@ subroutine export_trexio
   !     Exports the wave function in TREXIO format
   END_DOC
 
-  integer(trexio_t)              :: f ! TREXIO file handle
+  integer(trexio_t)              :: f(N_states) ! TREXIO file handle
   integer(trexio_exit_code)      :: rc
+  integer                        :: k
   double precision, allocatable  :: factor(:)
+  character*(256)  :: filenames(N_states)
 
-  print *, 'TREXIO file : '//trim(trexio_filename)
+  filenames(1) = trexio_filename
+  do k=2,N_states
+    write(filenames(k),'(A,I3.3)') trim(trexio_filename)//'.', k-1
+  enddo
+
+  do k=1,N_states
+    print *, 'TREXIO file : ', trim(filenames(k))
+    call system('test -f '//trim(filenames(k))//' && mv '//trim(filenames(k))//' '//trim(filenames(k))//'.bak')
+  enddo
   print *, ''
 
-  call system('cp '//trim(trexio_filename)//' '//trim(trexio_filename)//'.bak')
-  if (backend == 0) then
-    f = trexio_open(trexio_filename, 'u', TREXIO_HDF5, rc)
-  else if (backend == 1) then
-    f = trexio_open(trexio_filename, 'u', TREXIO_TEXT, rc)
-  endif
-  if (f == 0_8) then
-    print *, 'Unable to open TREXIO file for writing'
-    print *, 'rc = ', rc
-    stop -1
-  endif
+  do k=1,N_states
+    if (backend == 0) then
+      f(k) = trexio_open(filenames(k), 'u', TREXIO_HDF5, rc)
+    else if (backend == 1) then
+      f(k) = trexio_open(filenames(k), 'u', TREXIO_TEXT, rc)
+    endif
+    if (f(k) == 0_8) then
+      print *, 'Unable to open TREXIO file for writing'
+      print *, 'rc = ', rc
+      stop -1
+    endif
+  enddo
   call ezfio_set_trexio_trexio_file(trexio_filename)
 
 ! ------------------------------------------------------------------------------
@@ -32,10 +43,10 @@ subroutine export_trexio
 
   print *, 'Electrons'
 
-  rc = trexio_write_electron_up_num(f, elec_alpha_num)
+  rc = trexio_write_electron_up_num(f(1), elec_alpha_num)
   call trexio_assert(rc, TREXIO_SUCCESS)
 
-  rc = trexio_write_electron_dn_num(f, elec_beta_num)
+  rc = trexio_write_electron_dn_num(f(1), elec_beta_num)
   call trexio_assert(rc, TREXIO_SUCCESS)
 
 
@@ -44,19 +55,19 @@ subroutine export_trexio
 
   print *, 'Nuclei'
 
-  rc = trexio_write_nucleus_num(f, nucl_num)
+  rc = trexio_write_nucleus_num(f(1), nucl_num)
   call trexio_assert(rc, TREXIO_SUCCESS)
 
-  rc = trexio_write_nucleus_charge(f, nucl_charge)
+  rc = trexio_write_nucleus_charge(f(1), nucl_charge)
   call trexio_assert(rc, TREXIO_SUCCESS)
 
-  rc = trexio_write_nucleus_coord(f, nucl_coord_transp)
+  rc = trexio_write_nucleus_coord(f(1), nucl_coord_transp)
   call trexio_assert(rc, TREXIO_SUCCESS)
 
-  rc = trexio_write_nucleus_label(f, nucl_label, 32)
+  rc = trexio_write_nucleus_label(f(1), nucl_label, 32)
   call trexio_assert(rc, TREXIO_SUCCESS)
 
-  rc = trexio_write_nucleus_repulsion(f, nuclear_repulsion)
+  rc = trexio_write_nucleus_repulsion(f(1), nuclear_repulsion)
   call trexio_assert(rc, TREXIO_SUCCESS)
 
 
@@ -133,28 +144,28 @@ subroutine export_trexio
 
 
     lmax(:) = lmax(:)+1
-    rc = trexio_write_ecp_max_ang_mom_plus_1(f, lmax)
+    rc = trexio_write_ecp_max_ang_mom_plus_1(f(1), lmax)
     call trexio_assert(rc, TREXIO_SUCCESS)
 
-    rc = trexio_write_ecp_z_core(f, int(nucl_charge_remove))
+    rc = trexio_write_ecp_z_core(f(1), int(nucl_charge_remove))
     call trexio_assert(rc, TREXIO_SUCCESS)
 
-    rc = trexio_write_ecp_num(f, num)
+    rc = trexio_write_ecp_num(f(1), num)
     call trexio_assert(rc, TREXIO_SUCCESS)
 
-    rc = trexio_write_ecp_ang_mom(f, ang_mom)
+    rc = trexio_write_ecp_ang_mom(f(1), ang_mom)
     call trexio_assert(rc, TREXIO_SUCCESS)
 
-    rc = trexio_write_ecp_nucleus_index(f, nucleus_index)
+    rc = trexio_write_ecp_nucleus_index(f(1), nucleus_index)
     call trexio_assert(rc, TREXIO_SUCCESS)
 
-    rc = trexio_write_ecp_exponent(f, exponent)
+    rc = trexio_write_ecp_exponent(f(1), exponent)
     call trexio_assert(rc, TREXIO_SUCCESS)
 
-    rc = trexio_write_ecp_coefficient(f, coefficient)
+    rc = trexio_write_ecp_coefficient(f(1), coefficient)
     call trexio_assert(rc, TREXIO_SUCCESS)
 
-    rc = trexio_write_ecp_power(f, power)
+    rc = trexio_write_ecp_power(f(1), power)
     call trexio_assert(rc, TREXIO_SUCCESS)
 
   endif
@@ -166,19 +177,19 @@ subroutine export_trexio
   print *, 'Basis'
 
 
-  rc = trexio_write_basis_type(f, 'Gaussian', len('Gaussian'))
+  rc = trexio_write_basis_type(f(1), 'Gaussian', len('Gaussian'))
   call trexio_assert(rc, TREXIO_SUCCESS)
 
-  rc = trexio_write_basis_prim_num(f, prim_num)
+  rc = trexio_write_basis_prim_num(f(1), prim_num)
   call trexio_assert(rc, TREXIO_SUCCESS)
 
-   rc = trexio_write_basis_shell_num(f, shell_num)
+   rc = trexio_write_basis_shell_num(f(1), shell_num)
    call trexio_assert(rc, TREXIO_SUCCESS)
 
-   rc = trexio_write_basis_nucleus_index(f, basis_nucleus_index)
+   rc = trexio_write_basis_nucleus_index(f(1), basis_nucleus_index)
    call trexio_assert(rc, TREXIO_SUCCESS)
 
-   rc = trexio_write_basis_shell_ang_mom(f, shell_ang_mom)
+   rc = trexio_write_basis_shell_ang_mom(f(1), shell_ang_mom)
    call trexio_assert(rc, TREXIO_SUCCESS)
 
    allocate(factor(shell_num))
@@ -187,18 +198,18 @@ subroutine export_trexio
    else
      factor(1:shell_num) = 1.d0
    endif
-   rc = trexio_write_basis_shell_factor(f, factor)
+   rc = trexio_write_basis_shell_factor(f(1), factor)
    call trexio_assert(rc, TREXIO_SUCCESS)
 
    deallocate(factor)
 
-  rc = trexio_write_basis_shell_index(f, shell_index)
+  rc = trexio_write_basis_shell_index(f(1), shell_index)
   call trexio_assert(rc, TREXIO_SUCCESS)
 
-  rc = trexio_write_basis_exponent(f, prim_expo)
+  rc = trexio_write_basis_exponent(f(1), prim_expo)
   call trexio_assert(rc, TREXIO_SUCCESS)
 
-  rc = trexio_write_basis_coefficient(f, prim_coef)
+  rc = trexio_write_basis_coefficient(f(1), prim_coef)
   call trexio_assert(rc, TREXIO_SUCCESS)
 
   allocate(factor(prim_num))
@@ -207,7 +218,7 @@ subroutine export_trexio
   else
     factor(1:prim_num) = 1.d0
   endif
-  rc = trexio_write_basis_prim_factor(f, factor)
+  rc = trexio_write_basis_prim_factor(f(1), factor)
   call trexio_assert(rc, TREXIO_SUCCESS)
   deallocate(factor)
 
@@ -217,16 +228,16 @@ subroutine export_trexio
 
   print *, 'AOs'
 
-  rc = trexio_write_ao_num(f, ao_num)
+  rc = trexio_write_ao_num(f(1), ao_num)
   call trexio_assert(rc, TREXIO_SUCCESS)
 
-  rc = trexio_write_ao_cartesian(f, 1)
+  rc = trexio_write_ao_cartesian(f(1), 1)
   call trexio_assert(rc, TREXIO_SUCCESS)
 
-  rc = trexio_write_ao_shell(f, ao_shell)
+  rc = trexio_write_ao_shell(f(1), ao_shell)
   call trexio_assert(rc, TREXIO_SUCCESS)
 
-  integer :: i, pow0(3), powA(3), j, k, l, nz
+  integer :: i, pow0(3), powA(3), j, l, nz
   double precision :: normA, norm0, C_A(3), overlap_x, overlap_z, overlap_y, c
   nz=100
 
@@ -243,7 +254,7 @@ subroutine export_trexio
   else
     factor(:) = 1.d0
   endif
-  rc = trexio_write_ao_normalization(f, factor)
+  rc = trexio_write_ao_normalization(f(1), factor)
   call trexio_assert(rc, TREXIO_SUCCESS)
   deallocate(factor)
 
@@ -253,21 +264,21 @@ subroutine export_trexio
   if (export_ao_one_e_ints) then
     print *, 'AO one-e integrals'
 
-    rc = trexio_write_ao_1e_int_overlap(f,ao_overlap)
+    rc = trexio_write_ao_1e_int_overlap(f(1),ao_overlap)
     call trexio_assert(rc, TREXIO_SUCCESS)
 
-    rc = trexio_write_ao_1e_int_kinetic(f,ao_kinetic_integrals)
+    rc = trexio_write_ao_1e_int_kinetic(f(1),ao_kinetic_integrals)
     call trexio_assert(rc, TREXIO_SUCCESS)
 
-    rc = trexio_write_ao_1e_int_potential_n_e(f,ao_integrals_n_e)
+    rc = trexio_write_ao_1e_int_potential_n_e(f(1),ao_integrals_n_e)
     call trexio_assert(rc, TREXIO_SUCCESS)
 
     if (do_pseudo) then
-      rc = trexio_write_ao_1e_int_ecp(f, ao_pseudo_integrals_local + ao_pseudo_integrals_non_local)
+      rc = trexio_write_ao_1e_int_ecp(f(1), ao_pseudo_integrals_local + ao_pseudo_integrals_non_local)
       call trexio_assert(rc, TREXIO_SUCCESS)
     endif
 
-    rc = trexio_write_ao_1e_int_core_hamiltonian(f,ao_one_e_integrals)
+    rc = trexio_write_ao_1e_int_core_hamiltonian(f(1),ao_one_e_integrals)
     call trexio_assert(rc, TREXIO_SUCCESS)
   end if
 
@@ -303,7 +314,7 @@ subroutine export_trexio
             eri_index(3,icount) = k
             eri_index(4,icount) = l
             if (icount == BUFSIZE) then
-              rc = trexio_write_ao_2e_int_eri(f, offset, icount, eri_index, eri_buffer)
+              rc = trexio_write_ao_2e_int_eri(f(1), offset, icount, eri_index, eri_buffer)
               call trexio_assert(rc, TREXIO_SUCCESS)
               offset += icount
               icount = 0_8
@@ -314,7 +325,7 @@ subroutine export_trexio
     end do
 
     if (icount >= 0_8) then
-      rc = trexio_write_ao_2e_int_eri(f, offset, icount, eri_index, eri_buffer)
+      rc = trexio_write_ao_2e_int_eri(f(1), offset, icount, eri_index, eri_buffer)
       call trexio_assert(rc, TREXIO_SUCCESS)
     end if
   end if
@@ -328,7 +339,7 @@ subroutine export_trexio
   if (export_ao_two_e_ints_cholesky) then
     print *, 'AO two-e integrals Cholesky'
 
-    rc = trexio_write_ao_2e_int_eri_cholesky_num(f, cholesky_ao_num)
+    rc = trexio_write_ao_2e_int_eri_cholesky_num(f(1), cholesky_ao_num)
     call trexio_assert(rc, TREXIO_SUCCESS)
 
     icount = 0_8
@@ -344,7 +355,7 @@ subroutine export_trexio
          chol_index(2,icount) = j
          chol_index(3,icount) = k
          if (icount == BUFSIZE) then
-           rc = trexio_write_ao_2e_int_eri_cholesky(f, offset, icount, chol_index, chol_buffer)
+           rc = trexio_write_ao_2e_int_eri_cholesky(f(1), offset, icount, chol_index, chol_buffer)
            call trexio_assert(rc, TREXIO_SUCCESS)
            offset += icount
            icount = 0_8
@@ -354,7 +365,7 @@ subroutine export_trexio
     end do
 
     if (icount > 0_8) then
-      rc = trexio_write_ao_2e_int_eri_cholesky(f, offset, icount, chol_index, chol_buffer)
+      rc = trexio_write_ao_2e_int_eri_cholesky(f(1), offset, icount, chol_index, chol_buffer)
       call trexio_assert(rc, TREXIO_SUCCESS)
     end if
   end if
@@ -366,22 +377,24 @@ subroutine export_trexio
 
   print *, 'MOs'
 
-  rc = trexio_write_mo_type(f, mo_label, len(trim(mo_label)))
+  rc = trexio_write_mo_type(f(1), mo_label, len(trim(mo_label)))
   call trexio_assert(rc, TREXIO_SUCCESS)
 
-  rc = trexio_write_mo_num(f, mo_num)
-  call trexio_assert(rc, TREXIO_SUCCESS)
+  do k=1,N_states
+    rc = trexio_write_mo_num(f(k), mo_num)
+    call trexio_assert(rc, TREXIO_SUCCESS)
+  enddo
 
-  rc = trexio_write_mo_coefficient(f, mo_coef)
+  rc = trexio_write_mo_coefficient(f(1), mo_coef)
   call trexio_assert(rc, TREXIO_SUCCESS)
 
   if ( (trim(mo_label) == 'Canonical').and. &
        (export_mo_two_e_ints_cholesky.or.export_mo_two_e_ints) ) then
-    rc = trexio_write_mo_energy(f, fock_matrix_diag_mo)
+    rc = trexio_write_mo_energy(f(1), fock_matrix_diag_mo)
     call trexio_assert(rc, TREXIO_SUCCESS)
   endif
 
-  rc = trexio_write_mo_class(f, mo_class, len(mo_class(1)))
+  rc = trexio_write_mo_class(f(1), mo_class, len(mo_class(1)))
   call trexio_assert(rc, TREXIO_SUCCESS)
 
 ! One-e MO integrals
@@ -390,18 +403,18 @@ subroutine export_trexio
   if (export_mo_one_e_ints) then
     print *, 'MO one-e integrals'
 
-    rc = trexio_write_mo_1e_int_kinetic(f,mo_kinetic_integrals)
+    rc = trexio_write_mo_1e_int_kinetic(f(1),mo_kinetic_integrals)
     call trexio_assert(rc, TREXIO_SUCCESS)
 
-    rc = trexio_write_mo_1e_int_potential_n_e(f,mo_integrals_n_e)
+    rc = trexio_write_mo_1e_int_potential_n_e(f(1),mo_integrals_n_e)
     call trexio_assert(rc, TREXIO_SUCCESS)
 
     if (do_pseudo) then
-      rc = trexio_write_mo_1e_int_ecp(f,mo_pseudo_integrals_local)
+      rc = trexio_write_mo_1e_int_ecp(f(1),mo_pseudo_integrals_local)
       call trexio_assert(rc, TREXIO_SUCCESS)
     endif
 
-    rc = trexio_write_mo_1e_int_core_hamiltonian(f,mo_one_e_integrals)
+    rc = trexio_write_mo_1e_int_core_hamiltonian(f(1),mo_one_e_integrals)
     call trexio_assert(rc, TREXIO_SUCCESS)
   end if
 
@@ -432,7 +445,7 @@ subroutine export_trexio
             eri_index(3,icount) = k
             eri_index(4,icount) = l
             if (icount == BUFSIZE) then
-              rc = trexio_write_mo_2e_int_eri(f, offset, icount, eri_index, eri_buffer)
+              rc = trexio_write_mo_2e_int_eri(f(1), offset, icount, eri_index, eri_buffer)
               call trexio_assert(rc, TREXIO_SUCCESS)
               offset += icount
               icount = 0_8
@@ -443,7 +456,7 @@ subroutine export_trexio
     end do
 
     if (icount > 0_8) then
-      rc = trexio_write_mo_2e_int_eri(f, offset, icount, eri_index, eri_buffer)
+      rc = trexio_write_mo_2e_int_eri(f(1), offset, icount, eri_index, eri_buffer)
       call trexio_assert(rc, TREXIO_SUCCESS)
     end if
   end if
@@ -454,7 +467,7 @@ subroutine export_trexio
   if (export_mo_two_e_ints_cholesky) then
     print *, 'MO two-e integrals Cholesky'
 
-    rc = trexio_write_mo_2e_int_eri_cholesky_num(f, cholesky_ao_num)
+    rc = trexio_write_mo_2e_int_eri_cholesky_num(f(1), cholesky_ao_num)
     call trexio_assert(rc, TREXIO_SUCCESS)
 
     icount = 0_8
@@ -470,7 +483,7 @@ subroutine export_trexio
          chol_index(2,icount) = j
          chol_index(3,icount) = k
          if (icount == BUFSIZE) then
-           rc = trexio_write_mo_2e_int_eri_cholesky(f, offset, icount, chol_index, chol_buffer)
+           rc = trexio_write_mo_2e_int_eri_cholesky(f(1), offset, icount, chol_index, chol_buffer)
            call trexio_assert(rc, TREXIO_SUCCESS)
            offset += icount
            icount = 0_8
@@ -480,7 +493,7 @@ subroutine export_trexio
     end do
 
     if (icount > 0_8) then
-      rc = trexio_write_mo_2e_int_eri_cholesky(f, offset, icount, chol_index, chol_buffer)
+      rc = trexio_write_mo_2e_int_eri_cholesky(f(1), offset, icount, chol_index, chol_buffer)
       call trexio_assert(rc, TREXIO_SUCCESS)
     end if
   end if
@@ -489,14 +502,16 @@ subroutine export_trexio
 ! One-e RDM
 ! ---------
 
-  rc = trexio_write_rdm_1e(f,one_e_dm_mo)
-  call trexio_assert(rc, TREXIO_SUCCESS)
+  do k=1,N_states
+    rc = trexio_write_rdm_1e(f(k),one_e_dm_mo_alpha(:,:,k) + one_e_dm_mo_beta(:,:,k))
+    call trexio_assert(rc, TREXIO_SUCCESS)
 
-  rc = trexio_write_rdm_1e_up(f,one_e_dm_mo_alpha_average)
-  call trexio_assert(rc, TREXIO_SUCCESS)
+    rc = trexio_write_rdm_1e_up(f(k),one_e_dm_mo_alpha(:,:,k))
+    call trexio_assert(rc, TREXIO_SUCCESS)
 
-  rc = trexio_write_rdm_1e_dn(f,one_e_dm_mo_beta_average)
-  call trexio_assert(rc, TREXIO_SUCCESS)
+    rc = trexio_write_rdm_1e_dn(f(k),one_e_dm_mo_beta(:,:,k))
+    call trexio_assert(rc, TREXIO_SUCCESS)
+  enddo
 
 
 ! Two-e RDM
@@ -521,7 +536,7 @@ subroutine export_trexio
             eri_index(3,icount) = k
             eri_index(4,icount) = l
             if (icount == BUFSIZE) then
-              rc = trexio_write_rdm_2e(f, offset, icount, eri_index, eri_buffer)
+              rc = trexio_write_rdm_2e(f(1), offset, icount, eri_index, eri_buffer)
               call trexio_assert(rc, TREXIO_SUCCESS)
               offset += icount
               icount = 0_8
@@ -532,7 +547,7 @@ subroutine export_trexio
     end do
 
     if (icount >= 0_8) then
-      rc = trexio_write_rdm_2e(f, offset, icount, eri_index, eri_buffer)
+      rc = trexio_write_rdm_2e(f(1), offset, icount, eri_index, eri_buffer)
       call trexio_assert(rc, TREXIO_SUCCESS)
     end if
   end if
@@ -547,56 +562,60 @@ subroutine export_trexio
     double precision, allocatable :: coef_buffer(:,:)
     integer :: nint
 
-!    rc = trexio_read_determinant_int64_num(f, nint)
-!    call trexio_assert(rc, TREXIO_SUCCESS)
-    nint = N_int
+    rc = trexio_get_int64_num(f(1), nint)
+    call trexio_assert(rc, TREXIO_SUCCESS)
+!    nint = N_int
     if (nint /= N_int) then
        stop 'Problem with N_int'
     endif
     allocate ( det_buffer(nint, 2, BUFSIZE), coef_buffer(BUFSIZE, n_states) )
 
-    icount = 0_8
-    offset = 0_8
-    rc = trexio_write_state_num(f, n_states)
-    call trexio_assert(rc, TREXIO_SUCCESS)
+    do k=1, N_states
+      icount = 0_8
+      offset = 0_8
+      rc = trexio_write_state_num(f(k), n_states)
+      call trexio_assert(rc, TREXIO_SUCCESS)
+
+! Will need to be updated with TREXIO 2.4
+!      rc = trexio_write_state_id(f(k), k-1)
+      rc = trexio_write_state_id(f(k), k)
+      call trexio_assert(rc, TREXIO_SUCCESS)
+
+      rc = trexio_write_state_file_name(f(k), filenames, len(filenames(1)))
+      call trexio_assert(rc, TREXIO_SUCCESS)
+    enddo
 
-    rc = trexio_set_state (f, 0)
-    call trexio_assert(rc, TREXIO_SUCCESS)
     do k=1,n_det
        icount += 1_8
        det_buffer(1:nint, 1:2, icount) = psi_det(1:N_int, 1:2, k)
        coef_buffer(icount,1:N_states) = psi_coef(k,1:N_states)
        if (icount == BUFSIZE) then
-         call trexio_assert(rc, TREXIO_SUCCESS)
-         rc = trexio_write_determinant_list(f, offset, icount, det_buffer)
-         call trexio_assert(rc, TREXIO_SUCCESS)
          do i=1,N_states
-           rc = trexio_set_state (f, i-1)
+           rc = trexio_write_determinant_list(f(i), offset, icount, det_buffer)
+           call trexio_assert(rc, TREXIO_SUCCESS)
+           rc = trexio_write_determinant_coefficient(f(i), offset, icount, coef_buffer(1,i))
            call trexio_assert(rc, TREXIO_SUCCESS)
-           rc = trexio_write_determinant_coefficient(f, offset, icount, coef_buffer(1,i))
          end do
-         rc = trexio_set_state (f, 0)
          offset += icount
          icount = 0_8
        end if
     end do
 
   if (icount >= 0_8) then
-       call trexio_assert(rc, TREXIO_SUCCESS)
-       rc = trexio_write_determinant_list(f, offset, icount, det_buffer)
-       call trexio_assert(rc, TREXIO_SUCCESS)
-       do i=1,N_states
-         rc = trexio_set_state (f, i-1)
-         call trexio_assert(rc, TREXIO_SUCCESS)
-         rc = trexio_write_determinant_coefficient(f, offset, icount, coef_buffer(1,i))
-       end do
-       rc = trexio_set_state (f, 0)
+    do i=1,N_states
+      rc = trexio_write_determinant_list(f(i), offset, icount, det_buffer)
+      call trexio_assert(rc, TREXIO_SUCCESS)
+      rc = trexio_write_determinant_coefficient(f(i), offset, icount, coef_buffer(1,i))
+      call trexio_assert(rc, TREXIO_SUCCESS)
+    end do
   end if
 
   deallocate ( det_buffer, coef_buffer )
 
-  rc = trexio_close(f)
-  call trexio_assert(rc, TREXIO_SUCCESS)
+  do k=1,N_states
+    rc = trexio_close(f(k))
+    call trexio_assert(rc, TREXIO_SUCCESS)
+  enddo
 
 end
 
diff --git a/src/two_body_rdm/two_e_dm_mo.irp.f b/src/two_body_rdm/two_e_dm_mo.irp.f
index 6bd115a2..99be1f54 100644
--- a/src/two_body_rdm/two_e_dm_mo.irp.f
+++ b/src/two_body_rdm/two_e_dm_mo.irp.f
@@ -30,7 +30,6 @@ BEGIN_PROVIDER [double precision, two_e_dm_mo, (mo_num,mo_num,mo_num,mo_num)]
     enddo
    enddo
    two_e_dm_mo(:,:,:,:) = two_e_dm_mo(:,:,:,:) 
-!   * 2.d0
 
  END_PROVIDER
 

From 3aae1dbf77f20ef9a2e46adb6462beabca8ab8ee Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Fri, 12 May 2023 16:06:07 +0200
Subject: [PATCH 10/27] fix completion in qp set_file

---
 etc/qp.rc | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/etc/qp.rc b/etc/qp.rc
index d339f475..9eec4570 100644
--- a/etc/qp.rc
+++ b/etc/qp.rc
@@ -188,7 +188,7 @@ _qp_Complete()
             ;;
         esac;;
       set_file)
-        COMPREPLY=( $(compgen -W "$(for i in $(find . -name ezfio | sed 's/ezfio$/.version/') ; do [[ -f $i ]] && echo ${i%/.version} ; done)" -- ${cur} ) )
+        COMPREPLY=( $(compgen -W "$(for i in */ $(find . -name ezfio | sed 's/ezfio$/.version/') ; do [[ -f $i ]] && echo ${i%/.version} ; done)" -- ${cur} ) )
         return 0
         ;;
       plugins)

From 0fa576f90930bcf0ffc7a933a42d5667071ad3cd Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Fri, 12 May 2023 16:51:17 +0200
Subject: [PATCH 11/27] Accelerated (T)

---
 src/ccsd/ccsd_t_space_orb.irp.f | 244 ++++++++++++++++++++++----------
 1 file changed, 172 insertions(+), 72 deletions(-)

diff --git a/src/ccsd/ccsd_t_space_orb.irp.f b/src/ccsd/ccsd_t_space_orb.irp.f
index 1f1db87e..24b86972 100644
--- a/src/ccsd/ccsd_t_space_orb.irp.f
+++ b/src/ccsd/ccsd_t_space_orb.irp.f
@@ -8,15 +8,15 @@ subroutine ccsd_par_t_space(nO,nV,t1,t2,energy)
   double precision, intent(in)  :: t1(nO, nV)
   double precision, intent(in)  :: t2(nO, nO, nV, nV)
   double precision, intent(out) :: energy
-  
+
   double precision, allocatable :: W(:,:,:,:,:,:)
   double precision, allocatable :: V(:,:,:,:,:,:)
   integer :: i,j,k,a,b,c
-  
+
   allocate(W(nO,nO,nO,nV,nV,nV))
   allocate(V(nO,nO,nO,nV,nV,nV))
 
-  call form_w(nO,nV,t2,W)   
+  call form_w(nO,nV,t2,W)
   call form_v(nO,nV,t1,W,V)
 
   energy = 0d0
@@ -33,9 +33,9 @@ subroutine ccsd_par_t_space(nO,nV,t1,t2,energy)
       enddo
     enddo
   enddo
-  
+
   energy = energy / 3d0
-  
+
   deallocate(V,W)
 end
 
@@ -46,7 +46,7 @@ subroutine form_w(nO,nV,t2,W)
   integer, intent(in)           :: nO,nV
   double precision, intent(in)  :: t2(nO, nO, nV, nV)
   double precision, intent(out) :: W(nO, nO, nO, nV, nV, nV)
-  
+
   integer :: i,j,k,l,a,b,c,d
 
   W = 0d0
@@ -133,7 +133,7 @@ subroutine ccsd_par_t_space_v2(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
   double precision, intent(in)  :: t2(nO,nO,nV,nV)
   double precision, intent(in)  :: v_vvvo(nV,nV,nV,nO), v_vvoo(nV,nV,nO,nO), v_vooo(nV,nO,nO,nO)
   double precision, intent(out) :: energy
-  
+
   double precision, allocatable :: W(:,:,:,:,:,:)
   double precision, allocatable :: V(:,:,:,:,:,:)
   double precision, allocatable :: W_ijk(:,:,:), V_ijk(:,:,:)
@@ -141,7 +141,7 @@ subroutine ccsd_par_t_space_v2(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
   double precision, allocatable :: T_vvoo(:,:,:,:), T_ovvo(:,:,:,:), T_vo(:,:)
   integer                       :: i,j,k,l,a,b,c,d
   double precision              :: e,ta,tb, delta, delta_ijk
- 
+
   !allocate(W(nV,nV,nV,nO,nO,nO))
   !allocate(V(nV,nV,nV,nO,nO,nO))
   allocate(W_ijk(nV,nV,nV), V_ijk(nV,nV,nV))
@@ -154,10 +154,10 @@ subroutine ccsd_par_t_space_v2(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
   !$OMP t1,t2,v_vvvo,v_vooo,v_vvoo) &
   !$OMP PRIVATE(a,b,c,d,i,j,k,l) &
   !$OMP DEFAULT(NONE)
-  
+
   !v_vvvo(b,a,d,i) * t2(k,j,c,d) &
   !X_vvvo(d,b,a,i) * T_vvoo(d,c,k,j)
-  
+
   !$OMP DO collapse(3)
   do i = 1, nO
     do a = 1, nV
@@ -181,7 +181,7 @@ subroutine ccsd_par_t_space_v2(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
     enddo
   enddo
   !$OMP END DO nowait
- 
+
   !v_vooo(c,j,k,l) * t2(i,l,a,b) &
   !X_ovoo(l,c,j,k) * T_ovvo(l,a,b,i) &
 
@@ -208,10 +208,10 @@ subroutine ccsd_par_t_space_v2(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
     enddo
   enddo
   !$OMP END DO nowait
-                     
+
   !v_vvoo(b,c,j,k) * t1(i,a) &
   !X_vvoo(b,c,k,j) * T1_vo(a,i) &
-  
+
   !$OMP DO collapse(3)
   do j = 1, nO
     do k = 1, nO
@@ -267,7 +267,7 @@ subroutine ccsd_par_t_space_v2(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
     call wall_time(tb)
     write(*,'(F12.2,A5,F12.2,A2)') dble(i)/dble(nO)*100d0, '% in ', tb - ta, ' s'
   enddo
-  
+
   energy = energy / 3d0
 
   deallocate(W_ijk,V_ijk,X_vvvo,X_ovoo,T_vvoo,T_ovvo,T_vo)
@@ -285,78 +285,178 @@ subroutine form_w_ijk(nO,nV,i,j,k,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W)
   double precision, intent(in)  :: T_vvoo(nV,nV,nO,nO), T_ovvo(nO,nV,nV,nO)
   double precision, intent(in)  :: X_vvvo(nV,nV,nV,nO), X_ovoo(nO,nV,nO,nO)
   double precision, intent(out) :: W(nV,nV,nV)!,nO,nO,nO)
-  
+
   integer :: l,a,b,c,d
+  double precision, allocatable, dimension(:,:,:) :: X, Y, Z
 
   !W = 0d0
   !do i = 1, nO
   !  do j = 1, nO
   !    do k = 1, nO
 
-  !$OMP PARALLEL &
-  !$OMP SHARED(nO,nV,i,j,k,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W) &
-  !$OMP PRIVATE(a,b,c,d,l) &
-  !$OMP DEFAULT(NONE)
-  !$OMP DO collapse(2)
-  do c = 1, nV
-    do b = 1, nV
-      do a = 1, nV
-        W(a,b,c) = 0d0
+  allocate(X(nV,nV,nV))
+  allocate(Y(nV,nV,nV))
+  allocate(Z(nV,nV,nV))
 
-        do d = 1, nV
-          !W(i,j,k,a,b,c) = W(i,j,k,a,b,c) &
-          W(a,b,c) = W(a,b,c) &
-          ! chem (bd|ai)
-          ! phys <ba|di>
-          !+ cc_space_v_vvvo(b,a,d,i) * t2(k,j,c,d) &
-          !+ cc_space_v_vvvo(c,a,d,i) * t2(j,k,b,d) & ! bc kj
-          !+ cc_space_v_vvvo(a,c,d,k) * t2(j,i,b,d) & ! prev ac ik
-          !+ cc_space_v_vvvo(b,c,d,k) * t2(i,j,a,d) & ! prev ab ij
-          !+ cc_space_v_vvvo(c,b,d,j) * t2(i,k,a,d) & ! prev bc kj
-          !+ cc_space_v_vvvo(a,b,d,j) * t2(k,i,c,d) ! prev ac ik
-          + X_vvvo(d,b,a,i) * T_vvoo(d,c,k,j) &
-          + X_vvvo(d,c,a,i) * T_vvoo(d,b,j,k) & ! bc kj
-          + X_vvvo(d,a,c,k) * T_vvoo(d,b,j,i) & ! prev ac ik
-          + X_vvvo(d,b,c,k) * T_vvoo(d,a,i,j) & ! prev ab ij
-          + X_vvvo(d,c,b,j) * T_vvoo(d,a,i,k) & ! prev bc kj
-          + X_vvvo(d,a,b,j) * T_vvoo(d,c,k,i) ! prev ac ik
-        enddo
-        
+  !$OMP PARALLEL DO
+  do b = 1, nV
+    do a = 1, nV
+      do d = 1, nV
+        Z(d,a,b) = X_vvvo(d,b,a,i)
       enddo
     enddo
   enddo
-  !$OMP END DO nowait
+  !$OMP END PARALLEL DO
 
-  !$OMP DO collapse(2)
+  call dgemm('T','N',nV*nV,nV,nV, 1.d0, &
+     Z, nV, T_vvoo(1,1,k,j), nV, 0.d0, W, nV*nV)
+
+  !$OMP PARALLEL DO
   do c = 1, nV
-    do b = 1, nV
-      do a = 1, nV
-         
-        do l = 1, nO
-          !W(i,j,k,a,b,c) = W(i,j,k,a,b,c) &
-          W(a,b,c) = W(a,b,c) &
-          ! chem (ck|jl)
-          ! phys <cj|kl>
-          !- cc_space_v_vooo(c,j,k,l) * t2(i,l,a,b) &
-          !- cc_space_v_vooo(b,k,j,l) * t2(i,l,a,c) & ! bc kj
-          !- cc_space_v_vooo(b,i,j,l) * t2(k,l,c,a) & ! prev ac ik
-          !- cc_space_v_vooo(a,j,i,l) * t2(k,l,c,b) & ! prev ab ij
-          !- cc_space_v_vooo(a,k,i,l) * t2(j,l,b,c) & ! prev bc kj
-          !- cc_space_v_vooo(c,i,k,l) * t2(j,l,b,a) ! prev ac ik
-          - X_ovoo(l,c,j,k) * T_ovvo(l,a,b,i) &
-          - X_ovoo(l,b,k,j) * T_ovvo(l,a,c,i) & ! bc kj
-          - X_ovoo(l,b,i,j) * T_ovvo(l,c,a,k) & ! prev ac ik
-          - X_ovoo(l,a,j,i) * T_ovvo(l,c,b,k) & ! prev ab ij
-          - X_ovoo(l,a,k,i) * T_ovvo(l,b,c,j) & ! prev bc kj
-          - X_ovoo(l,c,i,k) * T_ovvo(l,b,a,j) ! prev ac ik
-        enddo
-
+    do a = 1, nV
+      do d = 1, nV
+        Z(d,a,c) = X_vvvo(d,c,a,i)
       enddo
     enddo
   enddo
-  !$OMP END DO
-  !$OMP END PARALLEL
-  
+  !$OMP END PARALLEL DO
+
+  call dgemm('T','N',nV*nV,nV,nV, 1.d0, &
+     Z, nV, T_vvoo(1,1,j,k), nV, 0.d0, Y, nV*nV)
+
+  call dgemm('T','N',nV*nV,nV,nV, 1.d0, &
+     X_vvvo(1,1,1,k), nV, T_vvoo(1,1,j,i), nV, 1.d0, Y, nV*nV)
+
+  call dgemm('T','N',nV,nV*nV,nV, 1.d0, &
+     T_vvoo(1,1,i,j), nV, X_vvvo(1,1,1,k), nV, 1.d0, W, nV)
+
+  call dgemm('T','N',nV,nV*nV,nV, 1.d0, &
+     T_vvoo(1,1,i,k), nV, X_vvvo(1,1,1,j), nV, 1.d0, Y, nV)
+
+  call dgemm('T','N',nV*nV,nV,nV, 1.d0, &
+     X_vvvo(1,1,1,j), nV, T_vvoo(1,1,k,i), nV, 1.d0, W, nV*nV)
+
+  deallocate(Z)
+
+
+  allocate(Z(nO,nV,nV))
+
+  call dgemm('T','N',nV*nV,nV,nO, -1.d0, &
+     T_ovvo(1,1,1,i), nO, X_ovoo(1,1,j,k), nO, 1.d0, W, nV*nV)
+
+  call dgemm('T','N',nV*nV,nV,nO, -1.d0, &
+     T_ovvo(1,1,1,i), nO, X_ovoo(1,1,k,j), nO, 1.d0, Y, nV*nV)
+
+  !$OMP PARALLEL DO
+  do c = 1, nV
+    do a = 1, nV
+      do l = 1, nO
+        Z(l,a,c) = T_ovvo(l,c,a,k)
+      enddo
+    enddo
+  enddo
+  !$OMP END PARALLEL DO
+
+  call dgemm('T','N',nV*nV,nV,nO, -1.d0, &
+     Z, nO, X_ovoo(1,1,i,j), nO, 1.d0, Y, nV*nV)
+
+  call dgemm('T','N',nV,nV*nV,nO, -1.d0, &
+     X_ovoo(1,1,j,i), nO, T_ovvo(1,1,1,k), nO, 1.d0, Y, nV)
+
+  call dgemm('T','N',nV,nV*nV,nO, -1.d0, &
+     X_ovoo(1,1,k,i), nO, T_ovvo(1,1,1,j), nO, 1.d0, W, nV)
+
+  !$OMP PARALLEL DO
+  do b = 1, nV
+    do a = 1, nV
+      do l = 1, nO
+        Z(l,a,b) = T_ovvo(l,b,a,j)
+      enddo
+    enddo
+  enddo
+  !$OMP END PARALLEL DO
+
+  call dgemm('T','N',nV*nV,nV,nO, -1.d0, &
+     Z, nO, X_ovoo(1,1,i,k), nO, 1.d0, W, nV*nV)
+
+  !$OMP PARALLEL DO
+  do c = 1, nV
+    do b = 1, nV
+      do a = 1, nV
+        W(a,b,c) = W(a,b,c) + Y(a,c,b)
+      enddo
+    enddo
+  enddo
+  !$OMP END PARALLEL DO
+
+  deallocate(X,Y,Z)
+
+
+!  !$OMP PARALLEL &
+!  !$OMP SHARED(nO,nV,i,j,k,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W) &
+!  !$OMP PRIVATE(a,b,c,d,l) &
+!  !$OMP DEFAULT(NONE)
+!
+!  !$OMP DO collapse(2)
+!  do c = 1, nV
+!    do b = 1, nV
+!      do a = 1, nV
+!        W(a,b,c) = 0.d0
+!
+!        do d = 1, nV
+!          !W(i,j,k,a,b,c) = W(i,j,k,a,b,c) &
+!          W(a,b,c) = W(a,b,c) &
+!          ! chem (bd|ai)
+!          ! phys <ba|di>
+!          !+ cc_space_v_vvvo(b,a,d,i) * t2(k,j,c,d) &
+!          !+ cc_space_v_vvvo(c,a,d,i) * t2(j,k,b,d) & ! bc kj
+!          !+ cc_space_v_vvvo(a,c,d,k) * t2(j,i,b,d) & ! prev ac ik
+!          !+ cc_space_v_vvvo(b,c,d,k) * t2(i,j,a,d) & ! prev ab ij
+!          !+ cc_space_v_vvvo(c,b,d,j) * t2(i,k,a,d) & ! prev bc kj
+!          !+ cc_space_v_vvvo(a,b,d,j) * t2(k,i,c,d) ! prev ac ik
+!         + X_vvvo(d,b,a,i) * T_vvoo(d,c,k,j) &
+!         + X_vvvo(d,c,a,i) * T_vvoo(d,b,j,k) & ! bc kj
+!         + X_vvvo(d,a,c,k) * T_vvoo(d,b,j,i) & ! prev ac ik
+!          + X_vvvo(d,b,c,k) * T_vvoo(d,a,i,j) & ! prev ab ij
+!          + X_vvvo(d,c,b,j) * T_vvoo(d,a,i,k) & ! prev bc kj
+!          + X_vvvo(d,a,b,j) * T_vvoo(d,c,k,i) ! prev ac ik
+!        enddo
+!
+!      enddo
+!    enddo
+!  enddo
+!  !$OMP END DO nowait
+! 
+!  !$OMP DO collapse(2)
+!  do c = 1, nV
+!    do b = 1, nV
+!      do a = 1, nV
+!
+!        do l = 1, nO
+!          !W(i,j,k,a,b,c) = W(i,j,k,a,b,c) &
+!          W(a,b,c) = W(a,b,c) &
+!          ! chem (ck|jl)
+!          ! phys <cj|kl>
+!          !- cc_space_v_vooo(c,j,k,l) * t2(i,l,a,b) &
+!          !- cc_space_v_vooo(b,k,j,l) * t2(i,l,a,c) & ! bc kj
+!          !- cc_space_v_vooo(b,i,j,l) * t2(k,l,c,a) & ! prev ac ik
+!          !- cc_space_v_vooo(a,j,i,l) * t2(k,l,c,b) & ! prev ab ij
+!          !- cc_space_v_vooo(a,k,i,l) * t2(j,l,b,c) & ! prev bc kj
+!          !- cc_space_v_vooo(c,i,k,l) * t2(j,l,b,a) ! prev ac ik
+!          - T_ovvo(l,a,b,i) * X_ovoo(l,c,j,k) &
+!          - T_ovvo(l,a,c,i) * X_ovoo(l,b,k,j) & ! bc kj
+!          - T_ovvo(l,c,a,k) * X_ovoo(l,b,i,j) & ! prev ac ik
+!          - T_ovvo(l,c,b,k) * X_ovoo(l,a,j,i) & ! prev ab ij
+!          - T_ovvo(l,b,c,j) * X_ovoo(l,a,k,i) & ! prev bc kj
+!          - T_ovvo(l,b,a,j) * X_ovoo(l,c,i,k) ! prev ac ik
+!        enddo
+!
+!      enddo
+!    enddo
+!  enddo
+!  !$OMP END DO
+!  !$OMP END PARALLEL
+
   !    enddo
   !  enddo
   !enddo
@@ -382,7 +482,7 @@ implicit none
   !do i = 1, nO
   !  do j = 1, nO
   !    do k = 1, nO
-  
+
   !$OMP PARALLEL &
   !$OMP SHARED(nO,nV,i,j,k,T_vo,X_vvoo,W,V) &
   !$OMP PRIVATE(a,b,c) &
@@ -404,7 +504,7 @@ implicit none
   enddo
   !$OMP END DO
   !$OMP END PARALLEL
-  
+
   !    enddo
   !  enddo
   !enddo

From 69a76c6dba05188e1856c0e195ada4daa25984f5 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Fri, 12 May 2023 19:17:07 +0200
Subject: [PATCH 12/27] Added W_abc routines for (T)

---
 src/ccsd/ccsd_t_space_orb.irp.f     |   5 +-
 src/ccsd/ccsd_t_space_orb_abc.irp.f | 252 ++++++++++++++++++++++++++++
 2 files changed, 255 insertions(+), 2 deletions(-)
 create mode 100644 src/ccsd/ccsd_t_space_orb_abc.irp.f

diff --git a/src/ccsd/ccsd_t_space_orb.irp.f b/src/ccsd/ccsd_t_space_orb.irp.f
index 24b86972..37f2b484 100644
--- a/src/ccsd/ccsd_t_space_orb.irp.f
+++ b/src/ccsd/ccsd_t_space_orb.irp.f
@@ -257,7 +257,7 @@ subroutine ccsd_par_t_space_v2(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
             enddo
           enddo
         enddo
-        !$OMP END DO
+        !$OMP END DO NOWAIT
         !$OMP CRITICAL
         energy = energy + e
         !$OMP END CRITICAL
@@ -426,7 +426,7 @@ subroutine form_w_ijk(nO,nV,i,j,k,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W)
 !    enddo
 !  enddo
 !  !$OMP END DO nowait
-! 
+!
 !  !$OMP DO collapse(2)
 !  do c = 1, nV
 !    do b = 1, nV
@@ -510,3 +510,4 @@ implicit none
   !enddo
 
 end
+
diff --git a/src/ccsd/ccsd_t_space_orb_abc.irp.f b/src/ccsd/ccsd_t_space_orb_abc.irp.f
new file mode 100644
index 00000000..3b762a06
--- /dev/null
+++ b/src/ccsd/ccsd_t_space_orb_abc.irp.f
@@ -0,0 +1,252 @@
+! Main
+
+subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
+
+  implicit none
+
+  integer, intent(in)           :: nO,nV
+  double precision, intent(in)  :: t1(nO,nV), f_o(nO), f_v(nV)
+  double precision, intent(in)  :: t2(nO,nO,nV,nV)
+  double precision, intent(in)  :: v_vvvo(nV,nV,nV,nO), v_vvoo(nV,nV,nO,nO), v_vooo(nV,nO,nO,nO)
+  double precision, intent(out) :: energy
+
+  double precision, allocatable :: W(:,:,:,:,:,:)
+  double precision, allocatable :: V(:,:,:,:,:,:)
+  double precision, allocatable :: W_abc(:,:,:), V_abc(:,:,:)
+  double precision, allocatable :: W_cab(:,:,:), W_cba(:,:,:)
+  double precision, allocatable :: W_bca(:,:,:), V_cba(:,:,:)
+  double precision, allocatable :: X_vvvo(:,:,:,:), X_ovoo(:,:,:,:), X_vvoo(:,:,:,:)
+  double precision, allocatable :: T_vvoo(:,:,:,:), T_ovvo(:,:,:,:), T_vo(:,:)
+  integer                       :: i,j,k,l,a,b,c,d
+  double precision              :: e,ta,tb, delta, delta_abc
+
+  !allocate(W(nV,nV,nV,nO,nO,nO))
+  !allocate(V(nV,nV,nV,nO,nO,nO))
+  allocate(W_abc(nO,nO,nO), V_abc(nO,nO,nO), W_cab(nO,nO,nO))
+  allocate(W_bca(nO,nO,nO), V_cba(nO,nO,nO), W_cba(nO,nO,nO))
+  allocate(X_vvvo(nV,nV,nV,nO), X_ovoo(nO,nV,nO,nO), X_vvoo(nV,nV,nO,nO))
+  allocate(T_vvoo(nV,nV,nO,nO), T_ovvo(nO,nV,nV,nO), T_vo(nV,nO))
+
+  ! Temporary arrays
+  !$OMP PARALLEL &
+  !$OMP SHARED(nO,nV,T_vvoo,T_ovvo,T_vo,X_vvvo,X_ovoo,X_vvoo, &
+  !$OMP t1,t2,v_vvvo,v_vooo,v_vvoo) &
+  !$OMP PRIVATE(a,b,c,d,i,j,k,l) &
+  !$OMP DEFAULT(NONE)
+
+  !v_vvvo(b,a,d,i) * t2(k,j,c,d) &
+  !X_vvvo(d,b,a,i) * T_vvoo(d,c,k,j)
+
+  !$OMP DO collapse(3)
+  do i = 1, nO
+    do a = 1, nV
+      do b = 1, nV
+        do d = 1, nV
+          X_vvvo(d,b,a,i) = v_vvvo(b,a,d,i)
+        enddo
+      enddo
+    enddo
+  enddo
+  !$OMP END DO nowait
+
+  !$OMP DO collapse(3)
+  do j = 1, nO
+    do k = 1, nO
+      do c = 1, nV
+        do d = 1, nV
+          T_vvoo(d,c,k,j) = t2(k,j,c,d)
+        enddo
+      enddo
+    enddo
+  enddo
+  !$OMP END DO nowait
+
+  !v_vooo(c,j,k,l) * t2(i,l,a,b) &
+  !X_ovoo(l,c,j,k) * T_ovvo(l,a,b,i) &
+
+  !$OMP DO collapse(3)
+  do k = 1, nO
+    do j = 1, nO
+      do c = 1, nV
+        do l = 1, nO
+           X_ovoo(l,c,j,k) = v_vooo(c,j,k,l)
+        enddo
+      enddo
+    enddo
+  enddo
+  !$OMP END DO nowait
+
+  !$OMP DO collapse(3)
+  do i = 1, nO
+    do b = 1, nV
+      do a = 1, nV
+        do l = 1, nO
+          T_ovvo(l,a,b,i) = t2(i,l,a,b)
+        enddo
+      enddo
+    enddo
+  enddo
+  !$OMP END DO nowait
+
+  !v_vvoo(b,c,j,k) * t1(i,a) &
+  !X_vvoo(b,c,k,j) * T1_vo(a,i) &
+
+  !$OMP DO collapse(3)
+  do j = 1, nO
+    do k = 1, nO
+      do c = 1, nV
+        do b = 1, nV
+          X_vvoo(b,c,k,j) = v_vvoo(b,c,j,k)
+        enddo
+      enddo
+    enddo
+  enddo
+  !$OMP END DO nowait
+
+  !$OMP DO collapse(1)
+  do i = 1, nO
+    do a = 1, nV
+      T_vo(a,i) = t1(i,a)
+    enddo
+  enddo
+  !$OMP END DO
+  !$OMP END PARALLEL
+
+  call wall_time(ta)
+  energy = 0d0
+  do c = 1, nV
+    do b = 1, nV
+      do a = 1, nV
+        delta_abc = f_v(a) + f_v(b) + f_v(c)
+        call form_w_abc(nO,nV,a,b,c,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W_abc)
+        call form_w_abc(nO,nV,b,c,a,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W_bca)
+        call form_w_abc(nO,nV,c,a,b,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W_cab)
+        call form_w_abc(nO,nV,c,b,a,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W_cba)
+
+        call form_v_abc(nO,nV,a,b,c,T_vo,X_vvoo,W_abc,V_abc)
+        call form_v_abc(nO,nV,c,b,a,T_vo,X_vvoo,W_cba,V_cba)
+        !$OMP PARALLEL                                               &
+            !$OMP SHARED(energy,nO,a,b,c,W_abc,W_cab,W_bca,V_abc,V_cba,f_o,f_v,delta_abc)&
+            !$OMP PRIVATE(i,j,k,e,delta)                             &
+            !$OMP DEFAULT(NONE)
+        e = 0d0
+        !$OMP DO
+        do i = 1, nO
+          do j = 1, nO
+            do k = 1, nO
+              delta = 1d0 / (f_o(i) + f_o(j) + f_o(k) - delta_abc)
+              !energy = energy + (4d0 * W(i,j,k,a,b,c) + W(i,j,k,b,c,a) + W(i,j,k,c,a,b)) * (V(i,j,k,a,b,c) - V(i,j,k,c,b,a)) / (cc_space_f_o(i) + cc_space_f_o(j) + cc_space_f_o(k) - cc_space_f_v(a) - cc_space_f_v(b) - cc_space_f_v(c))  !delta_ooovvv(i,j,k,a,b,c)
+              e = e + (4d0 * W_abc(i,j,k) + W_bca(i,j,k) + W_cab(i,j,k))&
+                  * (V_abc(i,j,k) - V_cba(i,j,k)) * delta
+            enddo
+          enddo
+        enddo
+        !$OMP END DO NOWAIT
+        !$OMP CRITICAL
+        energy = energy + e
+        !$OMP END CRITICAL
+        !$OMP END PARALLEL
+      enddo
+    enddo
+    call wall_time(tb)
+    write(*,'(F12.2,A5,F12.2,A2)') dble(i)/dble(nO)*100d0, '% in ', tb - ta, ' s'
+  enddo
+
+  energy = energy / 3d0
+
+  deallocate(W_abc,V_abc,W_cab,V_cba,W_bca,X_vvvo,X_ovoo,T_vvoo,T_ovvo,T_vo)
+  !deallocate(V,W)
+end
+
+
+subroutine form_w_abc(nO,nV,a,b,c,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W_abc)
+
+  implicit none
+
+  integer, intent(in)           :: nO,nV,a,b,c
+  !double precision, intent(in) :: t2(nO,nO,nV,nV)
+  double precision, intent(in)  :: T_vvoo(nV,nV,nO,nO), T_ovvo(nO,nV,nV,nO)
+  double precision, intent(in)  :: X_vvvo(nV,nV,nV,nO), X_ovoo(nO,nV,nO,nO)
+  double precision, intent(out) :: W_abc(nO,nO,nO)
+
+  integer :: l,i,j,k,d
+
+
+  !$OMP PARALLEL &
+  !$OMP SHARED(nO,nV,a,b,c,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W_abc) &
+  !$OMP PRIVATE(i,j,k,d,l) &
+  !$OMP DEFAULT(NONE)
+
+  !$OMP DO collapse(3)
+  do k = 1, nO
+    do j = 1, nO
+      do i = 1, nO
+        W_abc(i,j,k) = 0.d0
+
+        do d = 1, nV
+          W_abc(i,j,k) = W_abc(i,j,k) &
+                 + X_vvvo(d,b,a,i) * T_vvoo(d,c,k,j) &
+                 + X_vvvo(d,c,a,i) * T_vvoo(d,b,j,k) &
+                 + X_vvvo(d,a,c,k) * T_vvoo(d,b,j,i) &
+                 + X_vvvo(d,b,c,k) * T_vvoo(d,a,i,j) &
+                 + X_vvvo(d,c,b,j) * T_vvoo(d,a,i,k) &
+                 + X_vvvo(d,a,b,j) * T_vvoo(d,c,k,i)
+
+        enddo
+
+        do l = 1, nO
+          W_abc(i,j,k) = W_abc(i,j,k) &
+              - T_ovvo(l,a,b,i) * X_ovoo(l,c,j,k) &
+              - T_ovvo(l,a,c,i) * X_ovoo(l,b,k,j) & ! bc kj
+              - T_ovvo(l,c,a,k) * X_ovoo(l,b,i,j) & ! prev ac ik
+              - T_ovvo(l,c,b,k) * X_ovoo(l,a,j,i) & ! prev ab ij
+              - T_ovvo(l,b,c,j) * X_ovoo(l,a,k,i) & ! prev bc kj
+              - T_ovvo(l,b,a,j) * X_ovoo(l,c,i,k) ! prev ac ik
+        enddo
+
+      enddo
+    enddo
+  enddo
+  !$OMP END DO
+  !$OMP END PARALLEL
+
+
+end
+
+
+! V_abc
+
+subroutine form_v_abc(nO,nV,a,b,c,T_vo,X_vvoo,W,V)
+
+implicit none
+
+  integer, intent(in)           :: nO,nV,a,b,c
+  !double precision, intent(in)  :: t1(nO,nV)
+  double precision, intent(in)  :: T_vo(nV,nO)
+  double precision, intent(in)  :: X_vvoo(nV,nV,nO,nO)
+  double precision, intent(in)  :: W(nO,nO,nO)
+  double precision, intent(out) :: V(nO,nO,nO)
+
+  integer :: i,j,k
+
+  !$OMP PARALLEL &
+  !$OMP SHARED(nO,nV,a,b,c,T_vo,X_vvoo,W,V) &
+  !$OMP PRIVATE(i,j,k) &
+  !$OMP DEFAULT(NONE)
+  !$OMP DO collapse(2)
+  do k = 1, nO
+    do j = 1, nO
+      do i = 1, nO
+        !V(i,j,k,a,b,c) = V(i,j,k,a,b,c) + W(i,j,k,a,b,c) &
+        V(i,j,k) = W(i,j,k) &
+           + X_vvoo(b,c,k,j) * T_vo(a,i) &
+           + X_vvoo(a,c,k,i) * T_vo(b,j) &
+           + X_vvoo(a,b,j,i) * T_vo(c,k)
+      enddo
+    enddo
+  enddo
+  !$OMP END DO
+  !$OMP END PARALLEL
+
+end
+

From 85ca8854188289b34010eb431813919df5507aed Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Fri, 12 May 2023 19:20:08 +0200
Subject: [PATCH 13/27] Fixing github actions

---
 .github/workflows/compilation.yml   | 1 +
 .github/workflows/configuration.yml | 8 +++++++-
 2 files changed, 8 insertions(+), 1 deletion(-)

diff --git a/.github/workflows/compilation.yml b/.github/workflows/compilation.yml
index 42710ce5..85daf7db 100644
--- a/.github/workflows/compilation.yml
+++ b/.github/workflows/compilation.yml
@@ -48,6 +48,7 @@ jobs:
               ./configure -i docopt || :
               ./configure -i resultsFile || :
               ./configure -i bats || :
+              ./configure -i trexio-nohdf5 || :
               ./configure -c ./config/gfortran_debug.cfg
        - name: Compilation
          run: |
diff --git a/.github/workflows/configuration.yml b/.github/workflows/configuration.yml
index 14019e5d..ba37f5dd 100644
--- a/.github/workflows/configuration.yml
+++ b/.github/workflows/configuration.yml
@@ -22,7 +22,7 @@ jobs:
        - uses: actions/checkout@v3
        - name: Install dependencies
          run: |
-           sudo apt install gfortran gcc liblapack-dev libblas-dev wget python3 make m4 pkg-config
+           sudo apt install gfortran gcc liblapack-dev libblas-dev wget python3 make m4 pkg-config hdf5
        - name: zlib
          run: |
               ./configure -i zlib || echo OK
@@ -50,6 +50,12 @@ jobs:
        - name: bats
          run: |
               ./configure -i bats || echo OK
+       - name: trexio-nohdf5
+         run: |
+              ./configure -i trexio-nohdf5 || echo OK
+       - name: trexio
+         run: |
+              ./configure -i trexio || echo OK
        - name: Final check
          run: |
               ./configure -c config/gfortran_debug.cfg

From 6d1cf74e09c10ecd2ba19f9952f2f466a7ad4874 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Fri, 12 May 2023 19:58:08 +0200
Subject: [PATCH 14/27] Added NEED in trexio

---
 src/trexio/NEED | 8 ++++++++
 1 file changed, 8 insertions(+)
 create mode 100644 src/trexio/NEED

diff --git a/src/trexio/NEED b/src/trexio/NEED
new file mode 100644
index 00000000..625463a2
--- /dev/null
+++ b/src/trexio/NEED
@@ -0,0 +1,8 @@
+ezfio_files
+determinants
+mo_one_e_ints
+mo_two_e_ints
+ao_two_e_ints
+ao_one_e_ints
+two_body_rdm
+hartree_fock

From b8804f058a2872976af4712248609fab5bf6edaf Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Fri, 12 May 2023 21:38:01 +0200
Subject: [PATCH 15/27] Moved qp_import_trexio.py

---
 {src/trexio => scripts}/qp_import_trexio.py | 7 ++++++-
 1 file changed, 6 insertions(+), 1 deletion(-)
 rename {src/trexio => scripts}/qp_import_trexio.py (98%)

diff --git a/src/trexio/qp_import_trexio.py b/scripts/qp_import_trexio.py
similarity index 98%
rename from src/trexio/qp_import_trexio.py
rename to scripts/qp_import_trexio.py
index de8d1269..d8a19160 100755
--- a/src/trexio/qp_import_trexio.py
+++ b/scripts/qp_import_trexio.py
@@ -13,12 +13,17 @@ Options:
 
 import sys
 import os
-import trexio
 import numpy as np
 from functools import reduce
 from ezfio import ezfio
 from docopt import docopt
 
+try:
+  import trexio
+except ImportError:
+    print("Error: trexio python module is not found. Try python3 -m pip install trexio")
+    sys.exit(1)
+
 
 try:
     QP_ROOT = os.environ["QP_ROOT"]

From 6289508c1e4e1ae7abce6388cf42fa12b5d28752 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Sat, 13 May 2023 13:32:52 +0200
Subject: [PATCH 16/27] Swapped indices in CCSD(T)

---
 scripts/qp_import_trexio.py         |  23 +++---
 src/ccsd/ccsd_space_orb_sub.irp.f   |   2 +-
 src/ccsd/ccsd_t_space_orb_abc.irp.f | 108 +++++++++++++---------------
 src/utils/linear_algebra.irp.f      |  30 ++++----
 4 files changed, 79 insertions(+), 84 deletions(-)

diff --git a/scripts/qp_import_trexio.py b/scripts/qp_import_trexio.py
index d8a19160..eb19e16b 100755
--- a/scripts/qp_import_trexio.py
+++ b/scripts/qp_import_trexio.py
@@ -95,14 +95,15 @@ def write_ezfio(trexio_filename, filename):
         p = re.compile(r'(\d*)$')
         label = [p.sub("", x).capitalize() for x in label]
         ezfio.set_nuclei_nucl_label(label)
+        print("OK")
 
     else:
         ezfio.set_nuclei_nucl_num(1)
         ezfio.set_nuclei_nucl_charge([0.])
         ezfio.set_nuclei_nucl_coord([0.,0.,0.])
         ezfio.set_nuclei_nucl_label(["X"])
+        print("None")
 
-    print("OK")
 
 
     print("Electrons\t...\t", end=' ')
@@ -110,12 +111,12 @@ def write_ezfio(trexio_filename, filename):
     try:
         num_beta = trexio.read_electron_dn_num(trexio_file)
     except:
-        num_beta = sum(charge)//2
+        num_beta = int(sum(charge))//2
 
     try:
         num_alpha = trexio.read_electron_up_num(trexio_file)
     except:
-        num_alpha = sum(charge) - num_beta
+        num_alpha = int(sum(charge)) - num_beta
 
     if num_alpha == 0:
         print("\n\nError: There are zero electrons in the TREXIO file.\n\n")
@@ -123,7 +124,7 @@ def write_ezfio(trexio_filename, filename):
     ezfio.set_electrons_elec_alpha_num(num_alpha)
     ezfio.set_electrons_elec_beta_num(num_beta)
 
-    print("OK")
+    print(f"{num_alpha} {num_beta}")
 
     print("Basis\t\t...\t", end=' ')
 
@@ -263,7 +264,10 @@ def write_ezfio(trexio_filename, filename):
         ezfio.set_ao_basis_ao_expo(expo)
         ezfio.set_ao_basis_ao_basis("Read from TREXIO")
 
-    print("OK")
+        print("OK")
+
+    else:
+        print("None")
 
 
     #                _
@@ -308,10 +312,10 @@ def write_ezfio(trexio_filename, filename):
       for i in range(num_beta):
          mo_occ[i] += 1.
       ezfio.set_mo_basis_mo_occ(mo_occ)
+      print("OK")
     except:
-      pass
+      print("None")
 
-    print("OK")
 
 
     print("Pseudos\t\t...\t", end=' ')
@@ -391,9 +395,10 @@ def write_ezfio(trexio_filename, filename):
         ezfio.set_pseudo_pseudo_n_kl(pseudo_n_kl)
         ezfio.set_pseudo_pseudo_v_kl(pseudo_v_kl)
         ezfio.set_pseudo_pseudo_dz_kl(pseudo_dz_kl)
+        print("OK")
 
-
-    print("OK")
+    else:
+        print("None")
 
 
 
diff --git a/src/ccsd/ccsd_space_orb_sub.irp.f b/src/ccsd/ccsd_space_orb_sub.irp.f
index b63375cf..acd14034 100644
--- a/src/ccsd/ccsd_space_orb_sub.irp.f
+++ b/src/ccsd/ccsd_space_orb_sub.irp.f
@@ -169,7 +169,7 @@ subroutine run_ccsd_space_orb
     ! New
     print*,'Computing (T) correction...'
     call wall_time(ta)
-    call ccsd_par_t_space_v2(nO,nV,t1,t2,cc_space_f_o,cc_space_f_v &
+    call ccsd_par_t_space_v3(nO,nV,t1,t2,cc_space_f_o,cc_space_f_v &
          ,cc_space_v_vvvo,cc_space_v_vvoo,cc_space_v_vooo,e_t)
     call wall_time(tb)
     print*,'Time: ',tb-ta, ' s'
diff --git a/src/ccsd/ccsd_t_space_orb_abc.irp.f b/src/ccsd/ccsd_t_space_orb_abc.irp.f
index 3b762a06..acc2aaa9 100644
--- a/src/ccsd/ccsd_t_space_orb_abc.irp.f
+++ b/src/ccsd/ccsd_t_space_orb_abc.irp.f
@@ -15,8 +15,8 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
   double precision, allocatable :: W_abc(:,:,:), V_abc(:,:,:)
   double precision, allocatable :: W_cab(:,:,:), W_cba(:,:,:)
   double precision, allocatable :: W_bca(:,:,:), V_cba(:,:,:)
-  double precision, allocatable :: X_vvvo(:,:,:,:), X_ovoo(:,:,:,:), X_vvoo(:,:,:,:)
-  double precision, allocatable :: T_vvoo(:,:,:,:), T_ovvo(:,:,:,:), T_vo(:,:)
+  double precision, allocatable :: X_vovv(:,:,:,:), X_ooov(:,:,:,:), X_oovv(:,:,:,:)
+  double precision, allocatable :: T_voov(:,:,:,:), T_oovv(:,:,:,:)
   integer                       :: i,j,k,l,a,b,c,d
   double precision              :: e,ta,tb, delta, delta_abc
 
@@ -24,25 +24,25 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
   !allocate(V(nV,nV,nV,nO,nO,nO))
   allocate(W_abc(nO,nO,nO), V_abc(nO,nO,nO), W_cab(nO,nO,nO))
   allocate(W_bca(nO,nO,nO), V_cba(nO,nO,nO), W_cba(nO,nO,nO))
-  allocate(X_vvvo(nV,nV,nV,nO), X_ovoo(nO,nV,nO,nO), X_vvoo(nV,nV,nO,nO))
-  allocate(T_vvoo(nV,nV,nO,nO), T_ovvo(nO,nV,nV,nO), T_vo(nV,nO))
+  allocate(X_vovv(nV,nO,nV,nV), X_ooov(nO,nO,nO,nV), X_oovv(nO,nO,nV,nV))
+  allocate(T_voov(nV,nO,nO,nV),T_oovv(nO,nO,nV,nV))
 
   ! Temporary arrays
   !$OMP PARALLEL &
-  !$OMP SHARED(nO,nV,T_vvoo,T_ovvo,T_vo,X_vvvo,X_ovoo,X_vvoo, &
+  !$OMP SHARED(nO,nV,T_voov,T_oovv,X_vovv,X_ooov,X_oovv, &
   !$OMP t1,t2,v_vvvo,v_vooo,v_vvoo) &
   !$OMP PRIVATE(a,b,c,d,i,j,k,l) &
   !$OMP DEFAULT(NONE)
 
   !v_vvvo(b,a,d,i) * t2(k,j,c,d) &
-  !X_vvvo(d,b,a,i) * T_vvoo(d,c,k,j)
+  !X_vovv(d,i,b,a,i) * T_voov(d,j,c,k)
 
   !$OMP DO collapse(3)
   do i = 1, nO
     do a = 1, nV
       do b = 1, nV
         do d = 1, nV
-          X_vvvo(d,b,a,i) = v_vvvo(b,a,d,i)
+          X_vovv(d,i,b,a) = v_vvvo(b,a,d,i)
         enddo
       enddo
     enddo
@@ -54,7 +54,7 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
     do k = 1, nO
       do c = 1, nV
         do d = 1, nV
-          T_vvoo(d,c,k,j) = t2(k,j,c,d)
+          T_voov(d,k,j,c) = t2(k,j,c,d)
         enddo
       enddo
     enddo
@@ -62,14 +62,14 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
   !$OMP END DO nowait
 
   !v_vooo(c,j,k,l) * t2(i,l,a,b) &
-  !X_ovoo(l,c,j,k) * T_ovvo(l,a,b,i) &
+  !X_ooov(l,j,k,c) * T_oovv(l,i,a,b) &
 
   !$OMP DO collapse(3)
-  do k = 1, nO
-    do j = 1, nO
-      do c = 1, nV
+  do c = 1, nV
+    do k = 1, nO
+      do j = 1, nO
         do l = 1, nO
-           X_ovoo(l,c,j,k) = v_vooo(c,j,k,l)
+           X_ooov(l,j,k,c) = v_vooo(c,j,k,l)
         enddo
       enddo
     enddo
@@ -81,35 +81,27 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
     do b = 1, nV
       do a = 1, nV
         do l = 1, nO
-          T_ovvo(l,a,b,i) = t2(i,l,a,b)
+          T_oovv(l,i,a,b) = t2(i,l,a,b)
         enddo
       enddo
     enddo
   enddo
   !$OMP END DO nowait
 
-  !v_vvoo(b,c,j,k) * t1(i,a) &
-  !X_vvoo(b,c,k,j) * T1_vo(a,i) &
+  !X_oovv(j,k,b,c) * T1_vo(a,i) &
 
   !$OMP DO collapse(3)
-  do j = 1, nO
-    do k = 1, nO
-      do c = 1, nV
-        do b = 1, nV
-          X_vvoo(b,c,k,j) = v_vvoo(b,c,j,k)
+  do c = 1, nV
+    do b = 1, nV
+      do j = 1, nO
+        do k = 1, nO
+          X_oovv(j,k,b,c) = v_vvoo(b,c,j,k)
         enddo
       enddo
     enddo
   enddo
   !$OMP END DO nowait
 
-  !$OMP DO collapse(1)
-  do i = 1, nO
-    do a = 1, nV
-      T_vo(a,i) = t1(i,a)
-    enddo
-  enddo
-  !$OMP END DO
   !$OMP END PARALLEL
 
   call wall_time(ta)
@@ -118,13 +110,13 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
     do b = 1, nV
       do a = 1, nV
         delta_abc = f_v(a) + f_v(b) + f_v(c)
-        call form_w_abc(nO,nV,a,b,c,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W_abc)
-        call form_w_abc(nO,nV,b,c,a,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W_bca)
-        call form_w_abc(nO,nV,c,a,b,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W_cab)
-        call form_w_abc(nO,nV,c,b,a,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W_cba)
+        call form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc)
+        call form_w_abc(nO,nV,b,c,a,T_voov,T_oovv,X_vovv,X_ooov,W_bca)
+        call form_w_abc(nO,nV,c,a,b,T_voov,T_oovv,X_vovv,X_ooov,W_cab)
+        call form_w_abc(nO,nV,c,b,a,T_voov,T_oovv,X_vovv,X_ooov,W_cba)
 
-        call form_v_abc(nO,nV,a,b,c,T_vo,X_vvoo,W_abc,V_abc)
-        call form_v_abc(nO,nV,c,b,a,T_vo,X_vvoo,W_cba,V_cba)
+        call form_v_abc(nO,nV,a,b,c,t1,X_oovv,W_abc,V_abc)
+        call form_v_abc(nO,nV,c,b,a,t1,X_oovv,W_cba,V_cba)
         !$OMP PARALLEL                                               &
             !$OMP SHARED(energy,nO,a,b,c,W_abc,W_cab,W_bca,V_abc,V_cba,f_o,f_v,delta_abc)&
             !$OMP PRIVATE(i,j,k,e,delta)                             &
@@ -154,26 +146,26 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
 
   energy = energy / 3d0
 
-  deallocate(W_abc,V_abc,W_cab,V_cba,W_bca,X_vvvo,X_ovoo,T_vvoo,T_ovvo,T_vo)
+  deallocate(W_abc,V_abc,W_cab,V_cba,W_bca,X_vovv,X_ooov,T_voov,T_oovv)
   !deallocate(V,W)
 end
 
 
-subroutine form_w_abc(nO,nV,a,b,c,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W_abc)
+subroutine form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc)
 
   implicit none
 
   integer, intent(in)           :: nO,nV,a,b,c
   !double precision, intent(in) :: t2(nO,nO,nV,nV)
-  double precision, intent(in)  :: T_vvoo(nV,nV,nO,nO), T_ovvo(nO,nV,nV,nO)
-  double precision, intent(in)  :: X_vvvo(nV,nV,nV,nO), X_ovoo(nO,nV,nO,nO)
+  double precision, intent(in)  :: T_voov(nV,nO,nO,nV), T_oovv(nO,nO,nV,nV)
+  double precision, intent(in)  :: X_vovv(nV,nO,nV,nV), X_ooov(nO,nO,nO,nV)
   double precision, intent(out) :: W_abc(nO,nO,nO)
 
   integer :: l,i,j,k,d
 
 
   !$OMP PARALLEL &
-  !$OMP SHARED(nO,nV,a,b,c,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W_abc) &
+  !$OMP SHARED(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc) &
   !$OMP PRIVATE(i,j,k,d,l) &
   !$OMP DEFAULT(NONE)
 
@@ -185,23 +177,23 @@ subroutine form_w_abc(nO,nV,a,b,c,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W_abc)
 
         do d = 1, nV
           W_abc(i,j,k) = W_abc(i,j,k) &
-                 + X_vvvo(d,b,a,i) * T_vvoo(d,c,k,j) &
-                 + X_vvvo(d,c,a,i) * T_vvoo(d,b,j,k) &
-                 + X_vvvo(d,a,c,k) * T_vvoo(d,b,j,i) &
-                 + X_vvvo(d,b,c,k) * T_vvoo(d,a,i,j) &
-                 + X_vvvo(d,c,b,j) * T_vvoo(d,a,i,k) &
-                 + X_vvvo(d,a,b,j) * T_vvoo(d,c,k,i)
+                 + X_vovv(d,i,b,a) * T_voov(d,k,j,c) &
+                 + X_vovv(d,i,c,a) * T_voov(d,j,k,b) &
+                 + X_vovv(d,k,a,c) * T_voov(d,j,i,b) &
+                 + X_vovv(d,k,b,c) * T_voov(d,i,j,a) &
+                 + X_vovv(d,j,c,b) * T_voov(d,i,k,a) &
+                 + X_vovv(d,j,a,b) * T_voov(d,k,i,c)
 
         enddo
 
         do l = 1, nO
           W_abc(i,j,k) = W_abc(i,j,k) &
-              - T_ovvo(l,a,b,i) * X_ovoo(l,c,j,k) &
-              - T_ovvo(l,a,c,i) * X_ovoo(l,b,k,j) & ! bc kj
-              - T_ovvo(l,c,a,k) * X_ovoo(l,b,i,j) & ! prev ac ik
-              - T_ovvo(l,c,b,k) * X_ovoo(l,a,j,i) & ! prev ab ij
-              - T_ovvo(l,b,c,j) * X_ovoo(l,a,k,i) & ! prev bc kj
-              - T_ovvo(l,b,a,j) * X_ovoo(l,c,i,k) ! prev ac ik
+              - T_oovv(l,i,a,b) * X_ooov(l,j,k,c) &
+              - T_oovv(l,i,a,c) * X_ooov(l,k,j,b) & ! bc kj
+              - T_oovv(l,k,c,a) * X_ooov(l,i,j,b) & ! prev ac ik
+              - T_oovv(l,k,c,b) * X_ooov(l,j,i,a) & ! prev ab ij
+              - T_oovv(l,j,b,c) * X_ooov(l,k,i,a) & ! prev bc kj
+              - T_oovv(l,j,b,a) * X_ooov(l,i,k,c) ! prev ac ik
         enddo
 
       enddo
@@ -216,21 +208,21 @@ end
 
 ! V_abc
 
-subroutine form_v_abc(nO,nV,a,b,c,T_vo,X_vvoo,W,V)
+subroutine form_v_abc(nO,nV,a,b,c,T_ov,X_oovv,W,V)
 
 implicit none
 
   integer, intent(in)           :: nO,nV,a,b,c
   !double precision, intent(in)  :: t1(nO,nV)
-  double precision, intent(in)  :: T_vo(nV,nO)
-  double precision, intent(in)  :: X_vvoo(nV,nV,nO,nO)
+  double precision, intent(in)  :: T_ov(nO,nV)
+  double precision, intent(in)  :: X_oovv(nO,nO,nV,nV)
   double precision, intent(in)  :: W(nO,nO,nO)
   double precision, intent(out) :: V(nO,nO,nO)
 
   integer :: i,j,k
 
   !$OMP PARALLEL &
-  !$OMP SHARED(nO,nV,a,b,c,T_vo,X_vvoo,W,V) &
+  !$OMP SHARED(nO,nV,a,b,c,T_ov,X_oovv,W,V) &
   !$OMP PRIVATE(i,j,k) &
   !$OMP DEFAULT(NONE)
   !$OMP DO collapse(2)
@@ -239,9 +231,9 @@ implicit none
       do i = 1, nO
         !V(i,j,k,a,b,c) = V(i,j,k,a,b,c) + W(i,j,k,a,b,c) &
         V(i,j,k) = W(i,j,k) &
-           + X_vvoo(b,c,k,j) * T_vo(a,i) &
-           + X_vvoo(a,c,k,i) * T_vo(b,j) &
-           + X_vvoo(a,b,j,i) * T_vo(c,k)
+           + X_oovv(j,k,b,c) * T_ov(i,a) &
+           + X_oovv(i,k,a,c) * T_ov(j,b) &
+           + X_oovv(i,j,a,b) * T_ov(k,c)
       enddo
     enddo
   enddo
diff --git a/src/utils/linear_algebra.irp.f b/src/utils/linear_algebra.irp.f
index 3b43d607..69873bc0 100644
--- a/src/utils/linear_algebra.irp.f
+++ b/src/utils/linear_algebra.irp.f
@@ -1823,41 +1823,39 @@ subroutine pivoted_cholesky( A, rank, tol, ndim, U)
 ! U is allocated inside this subroutine
 ! rank is the number of Cholesky vectors depending on tol
 !
-integer :: ndim
-integer, intent(inout)                                        :: rank
-double precision, dimension(ndim, ndim), intent(inout)        :: A
-double precision, dimension(ndim, rank), intent(out)          :: U
-double precision, intent(in)                                  :: tol
+integer                          :: ndim
+integer, intent(inout)           :: rank
+double precision, intent(inout)  :: A(ndim, ndim)
+double precision, intent(out)    :: U(ndim, rank)
+double precision, intent(in)     :: tol
 
 integer, dimension(:), allocatable          :: piv
 double precision, dimension(:), allocatable :: work
 character, parameter :: uplo = "U"
-integer :: N, LDA
+integer :: LDA
 integer :: info
 integer :: k, l, rank0
-external :: dpstrf
 
 rank0 = rank
-N = size(A, dim=1)
-LDA = N
-allocate(piv(N))
-allocate(work(2*N))
-call dpstrf(uplo, N, A, LDA, piv, rank, tol, work, info)
+LDA = ndim
+allocate(piv(ndim))
+allocate(work(2*ndim))
+call dpstrf(uplo, ndim, A, LDA, piv, rank, tol, work, info)
 
 if (rank > rank0) then
   print *, 'Bug: rank > rank0 in pivoted cholesky. Increase rank before calling'
   stop
 end if
 
-do k = 1, N
-  A(k+1:, k) = 0.00D+0
+do k = 1, ndim
+  A(k+1:ndim, k) = 0.00D+0
 end do
 ! TODO: It should be possible to use only one vector of size (1:rank) as a buffer
 ! to do the swapping in-place
 U(:,:) = 0.00D+0
-do k = 1, N
+do k = 1, ndim
   l = piv(k)
-  U(l, :) = A(1:rank, k)
+  U(l, 1:rank) = A(1:rank, k)
 end do
 
 end subroutine pivoted_cholesky

From ca5857ac3630a452199bb25b29eed04e8674e6b3 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Sat, 13 May 2023 15:34:16 +0200
Subject: [PATCH 17/27] Added dgemm in ccsd_t_space_orb_abc.irp.f

---
 src/ccsd/ccsd_t_space_orb_abc.irp.f | 92 +++++++++++++++++++++++++----
 1 file changed, 79 insertions(+), 13 deletions(-)

diff --git a/src/ccsd/ccsd_t_space_orb_abc.irp.f b/src/ccsd/ccsd_t_space_orb_abc.irp.f
index acc2aaa9..e960d47d 100644
--- a/src/ccsd/ccsd_t_space_orb_abc.irp.f
+++ b/src/ccsd/ccsd_t_space_orb_abc.irp.f
@@ -162,7 +162,86 @@ subroutine form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc)
   double precision, intent(out) :: W_abc(nO,nO,nO)
 
   integer :: l,i,j,k,d
+  double precision, allocatable, dimension(:,:,:) :: W_ikj, X
 
+  allocate(W_ikj(nO,nO,nO))
+  allocate(X(nV,nO,nO))
+
+  W_abc = 0.d0
+  W_ikj = 0.d0
+
+!   X_vovv(d,i,c,a) * T_voov(d,j,k,b) : i jk
+  call dgemm('T','N', nO, nO*nO, nV, 1.d0, &
+       X_vovv(1,1,c,a), nV, T_voov(1,1,1,b), nV, 0.d0, W_abc, nO)
+
+!   T_voov(d,i,j,a) * X_vovv(d,k,b,c) : ij k
+  call dgemm('T','N', nO*nO, nO, nV, 1.d0, &
+       T_voov(1,1,1,a), nV, X_vovv(1,1,b,c), nV, 1.d0, W_abc, nO*nO)
+
+!  T_voov(d,k,i,c) * X_vovv(d,j,a,b) : ki j
+  !$OMP PARALLEL DO COLLAPSE(2) PRIVATE(i,k,d)
+  do k=1,nO
+    do i=1,nO
+      do d=1,nV
+        X(d,i,k) = T_voov(d,k,i,c)
+      enddo
+    enddo
+  enddo
+  !$OMP END PARALLEL DO
+
+  call dgemm('T','N', nO*nO, nO, nV, 1.d0, &
+       X(1,1,1), nV, X_vovv(1,1,a,b), nV, 0.d0, W_ikj, nO*nO)
+
+!   X_vovv(d,k,a,c) * T_voov(d,j,i,b) : k ji
+  !$OMP PARALLEL DO COLLAPSE(2) PRIVATE(i,k,d)
+  do j=1,nO
+    do i=1,nO
+      do d=1,nV
+        X(d,i,j) = T_voov(d,j,i,b)
+      enddo
+    enddo
+  enddo
+  !$OMP END PARALLEL DO
+
+  call dgemm('T','N', nO*nO, nO, nV, 1.d0, &
+       X(1,1,1), nV, X_vovv(1,1,a,c), nV, 1.d0, W_abc, nO*nO)
+
+!   T_voov(d,i,k,a) * X_vovv(d,j,c,b) : ik j
+  call dgemm('T','N', nO*nO, nO, nV, 1.d0, &
+       T_voov(1,1,1,a), nV, X_vovv(1,1,c,b), nV, 1.d0, W_ikj, nO*nO)
+
+!   X_vovv(d,i,b,a) * T_voov(d,k,j,c) : i kj
+  !$OMP PARALLEL DO COLLAPSE(2) PRIVATE(i,k,d)
+  do k=1,nO
+    do j=1,nO
+      do d=1,nV
+        X(d,j,k) = T_voov(d,k,j,c)
+      enddo
+    enddo
+  enddo
+  !$OMP END PARALLEL DO
+
+  call dgemm('T','N', nO, nO*nO, nV, 1.d0, &
+       X_vovv(1,1,b,a), nV, X(1,1,1), nV, 1.d0, W_abc, nO)
+
+
+
+!   - T_oovv(l,i,a,b) * X_ooov(l,j,k,c) : i jk
+!   - T_oovv(l,i,a,c) * X_ooov(l,k,j,b) : i kj
+!   - T_oovv(l,k,c,a) * X_ooov(l,i,j,b) : k ij
+!   - T_oovv(l,k,c,b) * X_ooov(l,j,i,a) : k ji
+!   - T_oovv(l,j,b,c) * X_ooov(l,k,i,a) : j ki
+!   - T_oovv(l,j,b,a) * X_ooov(l,i,k,c) : j ik
+
+  !$OMP PARALLEL DO COLLAPSE(2) PRIVATE(i,j,k)
+  do k=1,nO
+    do j=1,nO
+      do i=1,nO
+        W_abc(i,j,k) = W_abc(i,j,k) + W_ikj(i,k,j)
+      enddo
+    enddo
+  enddo
+  !$OMP END PARALLEL DO
 
   !$OMP PARALLEL &
   !$OMP SHARED(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc) &
@@ -173,18 +252,6 @@ subroutine form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc)
   do k = 1, nO
     do j = 1, nO
       do i = 1, nO
-        W_abc(i,j,k) = 0.d0
-
-        do d = 1, nV
-          W_abc(i,j,k) = W_abc(i,j,k) &
-                 + X_vovv(d,i,b,a) * T_voov(d,k,j,c) &
-                 + X_vovv(d,i,c,a) * T_voov(d,j,k,b) &
-                 + X_vovv(d,k,a,c) * T_voov(d,j,i,b) &
-                 + X_vovv(d,k,b,c) * T_voov(d,i,j,a) &
-                 + X_vovv(d,j,c,b) * T_voov(d,i,k,a) &
-                 + X_vovv(d,j,a,b) * T_voov(d,k,i,c)
-
-        enddo
 
         do l = 1, nO
           W_abc(i,j,k) = W_abc(i,j,k) &
@@ -202,7 +269,6 @@ subroutine form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc)
   !$OMP END DO
   !$OMP END PARALLEL
 
-
 end
 
 

From 1c0141d9a2be1b8025c76a178c81559b63432121 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Sat, 13 May 2023 21:25:49 +0200
Subject: [PATCH 18/27] Full dgemm in ccsd_t_space_orb_abc.irp.f

---
 src/ccsd/ccsd_t_space_orb_abc.irp.f | 140 ++++++++++++----------------
 1 file changed, 62 insertions(+), 78 deletions(-)

diff --git a/src/ccsd/ccsd_t_space_orb_abc.irp.f b/src/ccsd/ccsd_t_space_orb_abc.irp.f
index e960d47d..c5c15fb3 100644
--- a/src/ccsd/ccsd_t_space_orb_abc.irp.f
+++ b/src/ccsd/ccsd_t_space_orb_abc.irp.f
@@ -162,78 +162,97 @@ subroutine form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc)
   double precision, intent(out) :: W_abc(nO,nO,nO)
 
   integer :: l,i,j,k,d
-  double precision, allocatable, dimension(:,:,:) :: W_ikj, X
+  double precision, allocatable, dimension(:,:,:) :: W_ikj
+  double precision, allocatable :: X(:,:,:,:)
 
   allocate(W_ikj(nO,nO,nO))
-  allocate(X(nV,nO,nO))
+  allocate(X(nV,nO,nO,2))
 
-  W_abc = 0.d0
-  W_ikj = 0.d0
+  do k=1,nO
+    do i=1,nO
+      do d=1,nV
+        X(d,i,k,1) = T_voov(d,k,i,c)
+!        X(d,i,j,2) = T_voov(d,j,i,b)
+        X(d,i,k,2) = T_voov(d,k,i,b)
+!        X(d,j,k,1) = T_voov(d,k,j,c)
+      enddo
+    enddo
+  enddo
 
 !   X_vovv(d,i,c,a) * T_voov(d,j,k,b) : i jk
+
   call dgemm('T','N', nO, nO*nO, nV, 1.d0, &
        X_vovv(1,1,c,a), nV, T_voov(1,1,1,b), nV, 0.d0, W_abc, nO)
 
 !   T_voov(d,i,j,a) * X_vovv(d,k,b,c) : ij k
+
   call dgemm('T','N', nO*nO, nO, nV, 1.d0, &
        T_voov(1,1,1,a), nV, X_vovv(1,1,b,c), nV, 1.d0, W_abc, nO*nO)
 
-!  T_voov(d,k,i,c) * X_vovv(d,j,a,b) : ki j
-  !$OMP PARALLEL DO COLLAPSE(2) PRIVATE(i,k,d)
-  do k=1,nO
-    do i=1,nO
-      do d=1,nV
-        X(d,i,k) = T_voov(d,k,i,c)
-      enddo
-    enddo
-  enddo
-  !$OMP END PARALLEL DO
-
-  call dgemm('T','N', nO*nO, nO, nV, 1.d0, &
-       X(1,1,1), nV, X_vovv(1,1,a,b), nV, 0.d0, W_ikj, nO*nO)
-
 !   X_vovv(d,k,a,c) * T_voov(d,j,i,b) : k ji
-  !$OMP PARALLEL DO COLLAPSE(2) PRIVATE(i,k,d)
-  do j=1,nO
-    do i=1,nO
-      do d=1,nV
-        X(d,i,j) = T_voov(d,j,i,b)
-      enddo
-    enddo
-  enddo
-  !$OMP END PARALLEL DO
 
   call dgemm('T','N', nO*nO, nO, nV, 1.d0, &
-       X(1,1,1), nV, X_vovv(1,1,a,c), nV, 1.d0, W_abc, nO*nO)
+       X(1,1,1,2), nV, X_vovv(1,1,a,c), nV, 1.d0, W_abc, nO*nO)
+
+!   X_vovv(d,i,b,a) * T_voov(d,k,j,c) : i kj
+
+  call dgemm('T','N', nO, nO*nO, nV, 1.d0, &
+       X_vovv(1,1,b,a), nV, X(1,1,1,1), nV, 1.d0, W_abc, nO)
+
+!  T_voov(d,k,i,c) * X_vovv(d,j,a,b) : ki j
+
+  call dgemm('T','N', nO*nO, nO, nV, 1.d0, &
+       X(1,1,1,1), nV, X_vovv(1,1,a,b), nV, 0.d0, W_ikj, nO*nO)
 
 !   T_voov(d,i,k,a) * X_vovv(d,j,c,b) : ik j
   call dgemm('T','N', nO*nO, nO, nV, 1.d0, &
        T_voov(1,1,1,a), nV, X_vovv(1,1,c,b), nV, 1.d0, W_ikj, nO*nO)
 
-!   X_vovv(d,i,b,a) * T_voov(d,k,j,c) : i kj
-  !$OMP PARALLEL DO COLLAPSE(2) PRIVATE(i,k,d)
+  deallocate(X)
+
+  allocate(X(nO,nO,nO,2))
+
   do k=1,nO
     do j=1,nO
-      do d=1,nV
-        X(d,j,k) = T_voov(d,k,j,c)
+      do l=1,nO
+        X(l,j,k,1) = X_ooov(l,k,j,b)
+!        X(l,i,j,2) = X_ooov(l,j,i,a)
+        X(l,j,k,2) = X_ooov(l,k,j,a)
+!        X(l,i,k,2) = X_ooov(l,k,i,a)
       enddo
     enddo
   enddo
-  !$OMP END PARALLEL DO
-
-  call dgemm('T','N', nO, nO*nO, nV, 1.d0, &
-       X_vovv(1,1,b,a), nV, X(1,1,1), nV, 1.d0, W_abc, nO)
-
 
 
 !   - T_oovv(l,i,a,b) * X_ooov(l,j,k,c) : i jk
-!   - T_oovv(l,i,a,c) * X_ooov(l,k,j,b) : i kj
-!   - T_oovv(l,k,c,a) * X_ooov(l,i,j,b) : k ij
-!   - T_oovv(l,k,c,b) * X_ooov(l,j,i,a) : k ji
-!   - T_oovv(l,j,b,c) * X_ooov(l,k,i,a) : j ki
-!   - T_oovv(l,j,b,a) * X_ooov(l,i,k,c) : j ik
+  call dgemm('T','N', nO, nO*nO, nO, -1.d0, &
+       T_oovv(1,1,a,b), nO, X_ooov(1,1,1,c), nO, 1.d0, W_abc, nO)
+
+!   - T_oovv(l,i,a,c) * X_ooov(l,k,j,b) : i kj
+
+  call dgemm('T','N', nO, nO*nO, nO, -1.d0, &
+       T_oovv(1,1,a,c), nO, X(1,1,1,1), nO, 1.d0, W_abc, nO)
+
+!   - X_ooov(l,i,j,b) * T_oovv(l,k,c,a) : ij k 
+
+  call dgemm('T','N', nO*nO, nO, nO, -1.d0, &
+       X_ooov(1,1,1,b), nO, T_oovv(1,1,c,a), nO, 1.d0, W_abc, nO*nO)
+
+!   - X_ooov(l,j,i,a) * T_oovv(l,k,c,b) : ji k
+
+  call dgemm('T','N', nO*nO, nO, nO, -1.d0, &
+       X(1,1,1,2), nO, T_oovv(1,1,c,b), nO, 1.d0, W_abc, nO*nO)
+
+!   - X_ooov(l,k,i,a) * T_oovv(l,j,b,c) : ki j
+
+  call dgemm('T','N', nO*nO, nO, nO, -1.d0, &
+       X(1,1,1,2), nO, T_oovv(1,1,b,c), nO, 1.d0, W_ikj, nO*nO)
+
+!   - X_ooov(l,i,k,c) * T_oovv(l,j,b,a) : ik j
+
+  call dgemm('T','N', nO*nO, nO, nO, -1.d0, &
+       X_ooov(1,1,1,c), nO, T_oovv(1,1,b,a), nO, 1.d0, W_ikj, nO*nO)
 
-  !$OMP PARALLEL DO COLLAPSE(2) PRIVATE(i,j,k)
   do k=1,nO
     do j=1,nO
       do i=1,nO
@@ -241,33 +260,6 @@ subroutine form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc)
       enddo
     enddo
   enddo
-  !$OMP END PARALLEL DO
-
-  !$OMP PARALLEL &
-  !$OMP SHARED(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc) &
-  !$OMP PRIVATE(i,j,k,d,l) &
-  !$OMP DEFAULT(NONE)
-
-  !$OMP DO collapse(3)
-  do k = 1, nO
-    do j = 1, nO
-      do i = 1, nO
-
-        do l = 1, nO
-          W_abc(i,j,k) = W_abc(i,j,k) &
-              - T_oovv(l,i,a,b) * X_ooov(l,j,k,c) &
-              - T_oovv(l,i,a,c) * X_ooov(l,k,j,b) & ! bc kj
-              - T_oovv(l,k,c,a) * X_ooov(l,i,j,b) & ! prev ac ik
-              - T_oovv(l,k,c,b) * X_ooov(l,j,i,a) & ! prev ab ij
-              - T_oovv(l,j,b,c) * X_ooov(l,k,i,a) & ! prev bc kj
-              - T_oovv(l,j,b,a) * X_ooov(l,i,k,c) ! prev ac ik
-        enddo
-
-      enddo
-    enddo
-  enddo
-  !$OMP END DO
-  !$OMP END PARALLEL
 
 end
 
@@ -287,15 +279,9 @@ implicit none
 
   integer :: i,j,k
 
-  !$OMP PARALLEL &
-  !$OMP SHARED(nO,nV,a,b,c,T_ov,X_oovv,W,V) &
-  !$OMP PRIVATE(i,j,k) &
-  !$OMP DEFAULT(NONE)
-  !$OMP DO collapse(2)
   do k = 1, nO
     do j = 1, nO
       do i = 1, nO
-        !V(i,j,k,a,b,c) = V(i,j,k,a,b,c) + W(i,j,k,a,b,c) &
         V(i,j,k) = W(i,j,k) &
            + X_oovv(j,k,b,c) * T_ov(i,a) &
            + X_oovv(i,k,a,c) * T_ov(j,b) &
@@ -303,8 +289,6 @@ implicit none
       enddo
     enddo
   enddo
-  !$OMP END DO
-  !$OMP END PARALLEL
 
 end
 

From 2ff4e61c9e283890d5c1819c034b788487f08405 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Sat, 13 May 2023 21:48:04 +0200
Subject: [PATCH 19/27] Better parallelism in (T)

---
 src/ccsd/ccsd_t_space_orb_abc.irp.f | 61 ++++++++++++++---------------
 1 file changed, 30 insertions(+), 31 deletions(-)

diff --git a/src/ccsd/ccsd_t_space_orb_abc.irp.f b/src/ccsd/ccsd_t_space_orb_abc.irp.f
index c5c15fb3..8b6db915 100644
--- a/src/ccsd/ccsd_t_space_orb_abc.irp.f
+++ b/src/ccsd/ccsd_t_space_orb_abc.irp.f
@@ -14,19 +14,17 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
   double precision, allocatable :: V(:,:,:,:,:,:)
   double precision, allocatable :: W_abc(:,:,:), V_abc(:,:,:)
   double precision, allocatable :: W_cab(:,:,:), W_cba(:,:,:)
-  double precision, allocatable :: W_bca(:,:,:), V_cba(:,:,:)
+  double precision, allocatable :: W_bca(:,:,:)
   double precision, allocatable :: X_vovv(:,:,:,:), X_ooov(:,:,:,:), X_oovv(:,:,:,:)
   double precision, allocatable :: T_voov(:,:,:,:), T_oovv(:,:,:,:)
   integer                       :: i,j,k,l,a,b,c,d
   double precision              :: e,ta,tb, delta, delta_abc
 
-  !allocate(W(nV,nV,nV,nO,nO,nO))
-  !allocate(V(nV,nV,nV,nO,nO,nO))
-  allocate(W_abc(nO,nO,nO), V_abc(nO,nO,nO), W_cab(nO,nO,nO))
-  allocate(W_bca(nO,nO,nO), V_cba(nO,nO,nO), W_cba(nO,nO,nO))
   allocate(X_vovv(nV,nO,nV,nV), X_ooov(nO,nO,nO,nV), X_oovv(nO,nO,nV,nV))
   allocate(T_voov(nV,nO,nO,nV),T_oovv(nO,nO,nV,nV))
 
+  call set_multiple_levels_omp(.False.)
+
   ! Temporary arrays
   !$OMP PARALLEL &
   !$OMP SHARED(nO,nV,T_voov,T_oovv,X_vovv,X_ooov,X_oovv, &
@@ -104,50 +102,48 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
 
   !$OMP END PARALLEL
 
-  call wall_time(ta)
   energy = 0d0
+  !$OMP PARALLEL                                               &
+  !$OMP PRIVATE(a,b,c,W_abc,W_cab,W_bca,W_cba,V_abc)           &
+  !$OMP PRIVATE(i,j,k,e,delta,delta_abc)                       &
+  !$OMP DEFAULT(SHARED)
+  allocate(W_abc(nO,nO,nO), W_cab(nO,nO,nO), V_abc(nO,nO,nO), &
+           W_bca(nO,nO,nO), W_cba(nO,nO,nO) )
+  !$OMP DO
   do c = 1, nV
     do b = 1, nV
       do a = 1, nV
+        e = 0d0
         delta_abc = f_v(a) + f_v(b) + f_v(c)
         call form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc)
+        call form_w_abc(nO,nV,c,b,a,T_voov,T_oovv,X_vovv,X_ooov,W_cba)
         call form_w_abc(nO,nV,b,c,a,T_voov,T_oovv,X_vovv,X_ooov,W_bca)
         call form_w_abc(nO,nV,c,a,b,T_voov,T_oovv,X_vovv,X_ooov,W_cab)
-        call form_w_abc(nO,nV,c,b,a,T_voov,T_oovv,X_vovv,X_ooov,W_cba)
 
-        call form_v_abc(nO,nV,a,b,c,t1,X_oovv,W_abc,V_abc)
-        call form_v_abc(nO,nV,c,b,a,t1,X_oovv,W_cba,V_cba)
-        !$OMP PARALLEL                                               &
-            !$OMP SHARED(energy,nO,a,b,c,W_abc,W_cab,W_bca,V_abc,V_cba,f_o,f_v,delta_abc)&
-            !$OMP PRIVATE(i,j,k,e,delta)                             &
-            !$OMP DEFAULT(NONE)
-        e = 0d0
-        !$OMP DO
+        call form_v_abc(nO,nV,a,b,c,t1,X_oovv,W_abc,V_abc,W_cba)
         do i = 1, nO
           do j = 1, nO
             do k = 1, nO
               delta = 1d0 / (f_o(i) + f_o(j) + f_o(k) - delta_abc)
-              !energy = energy + (4d0 * W(i,j,k,a,b,c) + W(i,j,k,b,c,a) + W(i,j,k,c,a,b)) * (V(i,j,k,a,b,c) - V(i,j,k,c,b,a)) / (cc_space_f_o(i) + cc_space_f_o(j) + cc_space_f_o(k) - cc_space_f_v(a) - cc_space_f_v(b) - cc_space_f_v(c))  !delta_ooovvv(i,j,k,a,b,c)
               e = e + (4d0 * W_abc(i,j,k) + W_bca(i,j,k) + W_cab(i,j,k))&
-                  * (V_abc(i,j,k) - V_cba(i,j,k)) * delta
+                  * V_abc(i,j,k) * delta
             enddo
           enddo
         enddo
-        !$OMP END DO NOWAIT
         !$OMP CRITICAL
         energy = energy + e
         !$OMP END CRITICAL
-        !$OMP END PARALLEL
       enddo
     enddo
-    call wall_time(tb)
-    write(*,'(F12.2,A5,F12.2,A2)') dble(i)/dble(nO)*100d0, '% in ', tb - ta, ' s'
   enddo
+  !$OMP END DO
 
-  energy = energy / 3d0
+  deallocate(W_abc,V_abc,W_cab,W_bca,W_cba)
+  !$OMP END PARALLEL
 
-  deallocate(W_abc,V_abc,W_cab,V_cba,W_bca,X_vovv,X_ooov,T_voov,T_oovv)
-  !deallocate(V,W)
+  energy = energy / 3.d0
+
+  deallocate(X_vovv,X_ooov,T_voov,T_oovv)
 end
 
 
@@ -233,7 +229,7 @@ subroutine form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc)
   call dgemm('T','N', nO, nO*nO, nO, -1.d0, &
        T_oovv(1,1,a,c), nO, X(1,1,1,1), nO, 1.d0, W_abc, nO)
 
-!   - X_ooov(l,i,j,b) * T_oovv(l,k,c,a) : ij k 
+!   - X_ooov(l,i,j,b) * T_oovv(l,k,c,a) : ij k
 
   call dgemm('T','N', nO*nO, nO, nO, -1.d0, &
        X_ooov(1,1,1,b), nO, T_oovv(1,1,c,a), nO, 1.d0, W_abc, nO*nO)
@@ -261,31 +257,34 @@ subroutine form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc)
     enddo
   enddo
 
+  deallocate(X,W_ikj)
 end
 
 
 ! V_abc
 
-subroutine form_v_abc(nO,nV,a,b,c,T_ov,X_oovv,W,V)
+subroutine form_v_abc(nO,nV,a,b,c,T_ov,X_oovv,W_abc,V_abc,W_cba)
 
 implicit none
 
   integer, intent(in)           :: nO,nV,a,b,c
-  !double precision, intent(in)  :: t1(nO,nV)
   double precision, intent(in)  :: T_ov(nO,nV)
   double precision, intent(in)  :: X_oovv(nO,nO,nV,nV)
-  double precision, intent(in)  :: W(nO,nO,nO)
-  double precision, intent(out) :: V(nO,nO,nO)
+  double precision, intent(in)  :: W_abc(nO,nO,nO), W_cba(nO,nO,nO)
+  double precision, intent(out) :: V_abc(nO,nO,nO)
 
   integer :: i,j,k
 
   do k = 1, nO
     do j = 1, nO
       do i = 1, nO
-        V(i,j,k) = W(i,j,k) &
+        V_abc(i,j,k) = W_abc(i,j,k) - W_cba(i,j,k) &
            + X_oovv(j,k,b,c) * T_ov(i,a) &
            + X_oovv(i,k,a,c) * T_ov(j,b) &
-           + X_oovv(i,j,a,b) * T_ov(k,c)
+           + X_oovv(i,j,a,b) * T_ov(k,c) &
+           - X_oovv(j,k,b,a) * T_ov(i,c) &
+           - X_oovv(i,k,c,a) * T_ov(j,b) &
+           - X_oovv(i,j,c,b) * T_ov(k,a)
       enddo
     enddo
   enddo

From c18bea7e817af0142e2fd76577c9f7d90a39e533 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Sat, 13 May 2023 22:23:08 +0200
Subject: [PATCH 20/27] Merged 4 calls

---
 src/ccsd/ccsd_t_space_orb_abc.irp.f | 109 ++++++++++++++++------------
 1 file changed, 64 insertions(+), 45 deletions(-)

diff --git a/src/ccsd/ccsd_t_space_orb_abc.irp.f b/src/ccsd/ccsd_t_space_orb_abc.irp.f
index 8b6db915..7f334a37 100644
--- a/src/ccsd/ccsd_t_space_orb_abc.irp.f
+++ b/src/ccsd/ccsd_t_space_orb_abc.irp.f
@@ -115,11 +115,7 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
       do a = 1, nV
         e = 0d0
         delta_abc = f_v(a) + f_v(b) + f_v(c)
-        call form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc)
-        call form_w_abc(nO,nV,c,b,a,T_voov,T_oovv,X_vovv,X_ooov,W_cba)
-        call form_w_abc(nO,nV,b,c,a,T_voov,T_oovv,X_vovv,X_ooov,W_bca)
-        call form_w_abc(nO,nV,c,a,b,T_voov,T_oovv,X_vovv,X_ooov,W_cab)
-
+        call form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc,W_cba,W_bca,W_cab)
         call form_v_abc(nO,nV,a,b,c,t1,X_oovv,W_abc,V_abc,W_cba)
         do i = 1, nO
           do j = 1, nO
@@ -147,112 +143,135 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
 end
 
 
-subroutine form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc)
+subroutine form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc,W_cba,W_bca,W_cab)
 
   implicit none
 
   integer, intent(in)           :: nO,nV,a,b,c
-  !double precision, intent(in) :: t2(nO,nO,nV,nV)
   double precision, intent(in)  :: T_voov(nV,nO,nO,nV), T_oovv(nO,nO,nV,nV)
   double precision, intent(in)  :: X_vovv(nV,nO,nV,nV), X_ooov(nO,nO,nO,nV)
   double precision, intent(out) :: W_abc(nO,nO,nO)
+  double precision, intent(out) :: W_cba(nO,nO,nO)
+  double precision, intent(out) :: W_bca(nO,nO,nO)
+  double precision, intent(out) :: W_cab(nO,nO,nO)
 
   integer :: l,i,j,k,d
-  double precision, allocatable, dimension(:,:,:) :: W_ikj
+  double precision, allocatable, dimension(:,:,:,:) :: W_ikj
   double precision, allocatable :: X(:,:,:,:)
 
-  allocate(W_ikj(nO,nO,nO))
-  allocate(X(nV,nO,nO,2))
+  allocate(W_ikj(nO,nO,nO,4))
+  allocate(X(nV,nO,nO,3))
 
   do k=1,nO
     do i=1,nO
       do d=1,nV
         X(d,i,k,1) = T_voov(d,k,i,c)
-!        X(d,i,j,2) = T_voov(d,j,i,b)
         X(d,i,k,2) = T_voov(d,k,i,b)
-!        X(d,j,k,1) = T_voov(d,k,j,c)
+        X(d,i,k,3) = T_voov(d,k,i,a)
       enddo
     enddo
   enddo
 
 !   X_vovv(d,i,c,a) * T_voov(d,j,k,b) : i jk
 
-  call dgemm('T','N', nO, nO*nO, nV, 1.d0, &
-       X_vovv(1,1,c,a), nV, T_voov(1,1,1,b), nV, 0.d0, W_abc, nO)
+  call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,c,a), nV, T_voov(1,1,1,b), nV, 0.d0, W_abc, nO)
+  call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,a,c), nV, T_voov(1,1,1,b), nV, 0.d0, W_cba, nO)
+  call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,a,b), nV, T_voov(1,1,1,c), nV, 0.d0, W_bca, nO)
+  call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,b,c), nV, T_voov(1,1,1,a), nV, 0.d0, W_cab, nO)
 
 !   T_voov(d,i,j,a) * X_vovv(d,k,b,c) : ij k
 
-  call dgemm('T','N', nO*nO, nO, nV, 1.d0, &
-       T_voov(1,1,1,a), nV, X_vovv(1,1,b,c), nV, 1.d0, W_abc, nO*nO)
+  call dgemm('T','N', nO*nO, nO, nV, 1.d0, T_voov(1,1,1,a), nV, X_vovv(1,1,b,c), nV, 1.d0, W_abc, nO*nO)
+  call dgemm('T','N', nO*nO, nO, nV, 1.d0, T_voov(1,1,1,c), nV, X_vovv(1,1,b,a), nV, 1.d0, W_cba, nO*nO)
+  call dgemm('T','N', nO*nO, nO, nV, 1.d0, T_voov(1,1,1,b), nV, X_vovv(1,1,c,a), nV, 1.d0, W_bca, nO*nO)
+  call dgemm('T','N', nO*nO, nO, nV, 1.d0, T_voov(1,1,1,c), nV, X_vovv(1,1,a,b), nV, 1.d0, W_cab, nO*nO)
+
 
 !   X_vovv(d,k,a,c) * T_voov(d,j,i,b) : k ji
 
-  call dgemm('T','N', nO*nO, nO, nV, 1.d0, &
-       X(1,1,1,2), nV, X_vovv(1,1,a,c), nV, 1.d0, W_abc, nO*nO)
+  call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,2), nV, X_vovv(1,1,a,c), nV, 1.d0, W_abc, nO*nO)
+  call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,2), nV, X_vovv(1,1,c,a), nV, 1.d0, W_cba, nO*nO)
+  call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,1), nV, X_vovv(1,1,b,a), nV, 1.d0, W_bca, nO*nO)
+  call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,3), nV, X_vovv(1,1,c,b), nV, 1.d0, W_cab, nO*nO)
 
 !   X_vovv(d,i,b,a) * T_voov(d,k,j,c) : i kj
 
-  call dgemm('T','N', nO, nO*nO, nV, 1.d0, &
-       X_vovv(1,1,b,a), nV, X(1,1,1,1), nV, 1.d0, W_abc, nO)
+  call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,b,a), nV, X(1,1,1,1), nV, 1.d0, W_abc, nO)
+  call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,b,c), nV, X(1,1,1,3), nV, 1.d0, W_cba, nO)
+  call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,c,b), nV, X(1,1,1,3), nV, 1.d0, W_bca, nO)
+  call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,a,c), nV, X(1,1,1,2), nV, 1.d0, W_cab, nO)
 
 !  T_voov(d,k,i,c) * X_vovv(d,j,a,b) : ki j
 
-  call dgemm('T','N', nO*nO, nO, nV, 1.d0, &
-       X(1,1,1,1), nV, X_vovv(1,1,a,b), nV, 0.d0, W_ikj, nO*nO)
+  call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,1), nV, X_vovv(1,1,a,b), nV, 0.d0, W_ikj(1,1,1,1), nO*nO)
+  call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,3), nV, X_vovv(1,1,c,b), nV, 0.d0, W_ikj(1,1,1,2), nO*nO)
+  call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,3), nV, X_vovv(1,1,b,c), nV, 0.d0, W_ikj(1,1,1,3), nO*nO)
+  call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,2), nV, X_vovv(1,1,c,a), nV, 0.d0, W_ikj(1,1,1,4), nO*nO)
 
 !   T_voov(d,i,k,a) * X_vovv(d,j,c,b) : ik j
-  call dgemm('T','N', nO*nO, nO, nV, 1.d0, &
-       T_voov(1,1,1,a), nV, X_vovv(1,1,c,b), nV, 1.d0, W_ikj, nO*nO)
+  call dgemm('T','N', nO*nO, nO, nV, 1.d0, T_voov(1,1,1,a), nV, X_vovv(1,1,c,b), nV, 1.d0, W_ikj(1,1,1,1), nO*nO)
+  call dgemm('T','N', nO*nO, nO, nV, 1.d0, T_voov(1,1,1,c), nV, X_vovv(1,1,a,b), nV, 1.d0, W_ikj(1,1,1,2), nO*nO)
+  call dgemm('T','N', nO*nO, nO, nV, 1.d0, T_voov(1,1,1,b), nV, X_vovv(1,1,a,c), nV, 1.d0, W_ikj(1,1,1,3), nO*nO)
+  call dgemm('T','N', nO*nO, nO, nV, 1.d0, T_voov(1,1,1,c), nV, X_vovv(1,1,b,a), nV, 1.d0, W_ikj(1,1,1,4), nO*nO)
 
   deallocate(X)
 
-  allocate(X(nO,nO,nO,2))
+  allocate(X(nO,nO,nO,3))
 
   do k=1,nO
     do j=1,nO
       do l=1,nO
         X(l,j,k,1) = X_ooov(l,k,j,b)
-!        X(l,i,j,2) = X_ooov(l,j,i,a)
         X(l,j,k,2) = X_ooov(l,k,j,a)
-!        X(l,i,k,2) = X_ooov(l,k,i,a)
+        X(l,j,k,3) = X_ooov(l,k,j,c)
       enddo
     enddo
   enddo
 
 
 !   - T_oovv(l,i,a,b) * X_ooov(l,j,k,c) : i jk
-  call dgemm('T','N', nO, nO*nO, nO, -1.d0, &
-       T_oovv(1,1,a,b), nO, X_ooov(1,1,1,c), nO, 1.d0, W_abc, nO)
+  call dgemm('T','N', nO, nO*nO, nO, -1.d0, T_oovv(1,1,a,b), nO, X_ooov(1,1,1,c), nO, 1.d0, W_abc, nO)
+  call dgemm('T','N', nO, nO*nO, nO, -1.d0, T_oovv(1,1,c,b), nO, X_ooov(1,1,1,a), nO, 1.d0, W_cba, nO)
+  call dgemm('T','N', nO, nO*nO, nO, -1.d0, T_oovv(1,1,b,c), nO, X_ooov(1,1,1,a), nO, 1.d0, W_bca, nO)
+  call dgemm('T','N', nO, nO*nO, nO, -1.d0, T_oovv(1,1,c,a), nO, X_ooov(1,1,1,b), nO, 1.d0, W_cab, nO)
 
 !   - T_oovv(l,i,a,c) * X_ooov(l,k,j,b) : i kj
-
-  call dgemm('T','N', nO, nO*nO, nO, -1.d0, &
-       T_oovv(1,1,a,c), nO, X(1,1,1,1), nO, 1.d0, W_abc, nO)
+  call dgemm('T','N', nO, nO*nO, nO, -1.d0, T_oovv(1,1,a,c), nO, X(1,1,1,1), nO, 1.d0, W_abc, nO)
+  call dgemm('T','N', nO, nO*nO, nO, -1.d0, T_oovv(1,1,c,a), nO, X(1,1,1,1), nO, 1.d0, W_cba, nO)
+  call dgemm('T','N', nO, nO*nO, nO, -1.d0, T_oovv(1,1,b,a), nO, X(1,1,1,3), nO, 1.d0, W_bca, nO)
+  call dgemm('T','N', nO, nO*nO, nO, -1.d0, T_oovv(1,1,c,b), nO, X(1,1,1,2), nO, 1.d0, W_cab, nO)
 
 !   - X_ooov(l,i,j,b) * T_oovv(l,k,c,a) : ij k
-
-  call dgemm('T','N', nO*nO, nO, nO, -1.d0, &
-       X_ooov(1,1,1,b), nO, T_oovv(1,1,c,a), nO, 1.d0, W_abc, nO*nO)
+  call dgemm('T','N', nO*nO, nO, nO, -1.d0, X_ooov(1,1,1,b), nO, T_oovv(1,1,c,a), nO, 1.d0, W_abc, nO*nO)
+  call dgemm('T','N', nO*nO, nO, nO, -1.d0, X_ooov(1,1,1,b), nO, T_oovv(1,1,a,c), nO, 1.d0, W_cba, nO*nO)
+  call dgemm('T','N', nO*nO, nO, nO, -1.d0, X_ooov(1,1,1,c), nO, T_oovv(1,1,a,b), nO, 1.d0, W_bca, nO*nO)
+  call dgemm('T','N', nO*nO, nO, nO, -1.d0, X_ooov(1,1,1,a), nO, T_oovv(1,1,b,c), nO, 1.d0, W_cab, nO*nO)
 
 !   - X_ooov(l,j,i,a) * T_oovv(l,k,c,b) : ji k
-
-  call dgemm('T','N', nO*nO, nO, nO, -1.d0, &
-       X(1,1,1,2), nO, T_oovv(1,1,c,b), nO, 1.d0, W_abc, nO*nO)
+  call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,2), nO, T_oovv(1,1,c,b), nO, 1.d0, W_abc, nO*nO)
+  call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,3), nO, T_oovv(1,1,a,b), nO, 1.d0, W_cba, nO*nO)
+  call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,1), nO, T_oovv(1,1,a,c), nO, 1.d0, W_bca, nO*nO)
+  call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,3), nO, T_oovv(1,1,b,a), nO, 1.d0, W_cab, nO*nO)
 
 !   - X_ooov(l,k,i,a) * T_oovv(l,j,b,c) : ki j
-
-  call dgemm('T','N', nO*nO, nO, nO, -1.d0, &
-       X(1,1,1,2), nO, T_oovv(1,1,b,c), nO, 1.d0, W_ikj, nO*nO)
+  call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,2), nO, T_oovv(1,1,b,c), nO, 1.d0, W_ikj(1,1,1,1), nO*nO)
+  call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,3), nO, T_oovv(1,1,b,a), nO, 1.d0, W_ikj(1,1,1,2), nO*nO)
+  call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,1), nO, T_oovv(1,1,c,a), nO, 1.d0, W_ikj(1,1,1,3), nO*nO)
+  call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,3), nO, T_oovv(1,1,a,b), nO, 1.d0, W_ikj(1,1,1,4), nO*nO)
 
 !   - X_ooov(l,i,k,c) * T_oovv(l,j,b,a) : ik j
-
-  call dgemm('T','N', nO*nO, nO, nO, -1.d0, &
-       X_ooov(1,1,1,c), nO, T_oovv(1,1,b,a), nO, 1.d0, W_ikj, nO*nO)
+  call dgemm('T','N', nO*nO, nO, nO, -1.d0, X_ooov(1,1,1,c), nO, T_oovv(1,1,b,a), nO, 1.d0, W_ikj(1,1,1,1), nO*nO)
+  call dgemm('T','N', nO*nO, nO, nO, -1.d0, X_ooov(1,1,1,a), nO, T_oovv(1,1,b,c), nO, 1.d0, W_ikj(1,1,1,2), nO*nO)
+  call dgemm('T','N', nO*nO, nO, nO, -1.d0, X_ooov(1,1,1,a), nO, T_oovv(1,1,c,b), nO, 1.d0, W_ikj(1,1,1,3), nO*nO)
+  call dgemm('T','N', nO*nO, nO, nO, -1.d0, X_ooov(1,1,1,b), nO, T_oovv(1,1,a,c), nO, 1.d0, W_ikj(1,1,1,4), nO*nO)
 
   do k=1,nO
     do j=1,nO
       do i=1,nO
-        W_abc(i,j,k) = W_abc(i,j,k) + W_ikj(i,k,j)
+        W_abc(i,j,k) = W_abc(i,j,k) + W_ikj(i,k,j,1)
+        W_cba(i,j,k) = W_cba(i,j,k) + W_ikj(i,k,j,2)
+        W_bca(i,j,k) = W_bca(i,j,k) + W_ikj(i,k,j,3)
+        W_cab(i,j,k) = W_cab(i,j,k) + W_ikj(i,k,j,4)
       enddo
     enddo
   enddo

From cad1da1768b7ab3d9a93b6d6439a0bb414fb8ab7 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Sat, 13 May 2023 23:29:58 +0200
Subject: [PATCH 21/27] All permutations in ccsd_t_space_orb_abc.irp.f

---
 src/ccsd/ccsd_t_space_orb_abc.irp.f | 168 +++++++++++++++++++---------
 1 file changed, 114 insertions(+), 54 deletions(-)

diff --git a/src/ccsd/ccsd_t_space_orb_abc.irp.f b/src/ccsd/ccsd_t_space_orb_abc.irp.f
index 7f334a37..65a04549 100644
--- a/src/ccsd/ccsd_t_space_orb_abc.irp.f
+++ b/src/ccsd/ccsd_t_space_orb_abc.irp.f
@@ -12,9 +12,10 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
 
   double precision, allocatable :: W(:,:,:,:,:,:)
   double precision, allocatable :: V(:,:,:,:,:,:)
-  double precision, allocatable :: W_abc(:,:,:), V_abc(:,:,:)
-  double precision, allocatable :: W_cab(:,:,:), W_cba(:,:,:)
-  double precision, allocatable :: W_bca(:,:,:)
+  double precision, allocatable :: W_abc(:,:,:), W_cab(:,:,:), W_bca(:,:,:)
+  double precision, allocatable :: W_bac(:,:,:), W_cba(:,:,:), W_acb(:,:,:)
+  double precision, allocatable :: V_abc(:,:,:), V_cab(:,:,:), V_bca(:,:,:)
+  double precision, allocatable :: V_bac(:,:,:), V_cba(:,:,:), V_acb(:,:,:)
   double precision, allocatable :: X_vovv(:,:,:,:), X_ooov(:,:,:,:), X_oovv(:,:,:,:)
   double precision, allocatable :: T_voov(:,:,:,:), T_oovv(:,:,:,:)
   integer                       :: i,j,k,l,a,b,c,d
@@ -103,26 +104,30 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
   !$OMP END PARALLEL
 
   energy = 0d0
-  !$OMP PARALLEL                                               &
-  !$OMP PRIVATE(a,b,c,W_abc,W_cab,W_bca,W_cba,V_abc)           &
-  !$OMP PRIVATE(i,j,k,e,delta,delta_abc)                       &
-  !$OMP DEFAULT(SHARED)
-  allocate(W_abc(nO,nO,nO), W_cab(nO,nO,nO), V_abc(nO,nO,nO), &
-           W_bca(nO,nO,nO), W_cba(nO,nO,nO) )
+  !$OMP PARALLEL                                                     &
+      !$OMP PRIVATE(a,b,c)                                           &
+      !$OMP PRIVATE(W_abc, W_cab, W_bca, W_bac, W_cba, W_acb,        &
+      !$OMP         V_abc, V_cab, V_bca, V_bac, V_cba, V_acb )       &
+      !$OMP PRIVATE(i,j,k,e,delta,delta_abc)                         &
+      !$OMP DEFAULT(SHARED)
+  allocate( W_abc(nO,nO,nO), W_cab(nO,nO,nO), W_bca(nO,nO,nO), &
+            W_bac(nO,nO,nO), W_cba(nO,nO,nO), W_acb(nO,nO,nO), &
+            V_abc(nO,nO,nO), V_cab(nO,nO,nO), V_bca(nO,nO,nO), &
+            V_bac(nO,nO,nO), V_cba(nO,nO,nO), V_acb(nO,nO,nO) )
   !$OMP DO
   do c = 1, nV
     do b = 1, nV
       do a = 1, nV
         e = 0d0
         delta_abc = f_v(a) + f_v(b) + f_v(c)
-        call form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc,W_cba,W_bca,W_cab)
-        call form_v_abc(nO,nV,a,b,c,t1,X_oovv,W_abc,V_abc,W_cba)
+        call form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc,W_cba,W_bca,W_cab,W_bac,W_acb)
+        call form_v_abc(nO,nV,a,b,c,t1,X_oovv,W_abc,V_abc,W_cba,V_cba,W_bca,V_bca,W_cab,V_cab,W_bac,V_bac,W_acb,V_acb)
         do i = 1, nO
           do j = 1, nO
             do k = 1, nO
               delta = 1d0 / (f_o(i) + f_o(j) + f_o(k) - delta_abc)
               e = e + (4d0 * W_abc(i,j,k) + W_bca(i,j,k) + W_cab(i,j,k))&
-                  * V_abc(i,j,k) * delta
+                  * (V_abc(i,j,k) - V_cba(i,j,k)) * delta
             enddo
           enddo
         enddo
@@ -134,7 +139,9 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
   enddo
   !$OMP END DO
 
-  deallocate(W_abc,V_abc,W_cab,W_bca,W_cba)
+  deallocate(W_abc, W_cab, W_bca, W_bac, W_cba, W_acb, &
+             V_abc, V_cab, V_bca, V_bac, V_cba, V_acb )
+
   !$OMP END PARALLEL
 
   energy = energy / 3.d0
@@ -143,7 +150,7 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
 end
 
 
-subroutine form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc,W_cba,W_bca,W_cab)
+subroutine form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc,W_cba,W_bca,W_cab,W_bac,W_acb)
 
   implicit none
 
@@ -154,20 +161,22 @@ subroutine form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc,W_cba,W_bca,
   double precision, intent(out) :: W_cba(nO,nO,nO)
   double precision, intent(out) :: W_bca(nO,nO,nO)
   double precision, intent(out) :: W_cab(nO,nO,nO)
+  double precision, intent(out) :: W_bac(nO,nO,nO)
+  double precision, intent(out) :: W_acb(nO,nO,nO)
 
   integer :: l,i,j,k,d
   double precision, allocatable, dimension(:,:,:,:) :: W_ikj
   double precision, allocatable :: X(:,:,:,:)
 
-  allocate(W_ikj(nO,nO,nO,4))
+  allocate(W_ikj(nO,nO,nO,6))
   allocate(X(nV,nO,nO,3))
 
   do k=1,nO
     do i=1,nO
       do d=1,nV
-        X(d,i,k,1) = T_voov(d,k,i,c)
+        X(d,i,k,1) = T_voov(d,k,i,a)
         X(d,i,k,2) = T_voov(d,k,i,b)
-        X(d,i,k,3) = T_voov(d,k,i,a)
+        X(d,i,k,3) = T_voov(d,k,i,c)
       enddo
     enddo
   enddo
@@ -175,44 +184,56 @@ subroutine form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc,W_cba,W_bca,
 !   X_vovv(d,i,c,a) * T_voov(d,j,k,b) : i jk
 
   call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,c,a), nV, T_voov(1,1,1,b), nV, 0.d0, W_abc, nO)
+  call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,b,a), nV, T_voov(1,1,1,a), nV, 0.d0, W_bac, nO)
   call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,a,c), nV, T_voov(1,1,1,b), nV, 0.d0, W_cba, nO)
   call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,a,b), nV, T_voov(1,1,1,c), nV, 0.d0, W_bca, nO)
   call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,b,c), nV, T_voov(1,1,1,a), nV, 0.d0, W_cab, nO)
+  call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,b,a), nV, T_voov(1,1,1,c), nV, 0.d0, W_acb, nO)
 
 !   T_voov(d,i,j,a) * X_vovv(d,k,b,c) : ij k
 
   call dgemm('T','N', nO*nO, nO, nV, 1.d0, T_voov(1,1,1,a), nV, X_vovv(1,1,b,c), nV, 1.d0, W_abc, nO*nO)
+  call dgemm('T','N', nO*nO, nO, nV, 1.d0, T_voov(1,1,1,b), nV, X_vovv(1,1,a,c), nV, 1.d0, W_bac, nO*nO)
   call dgemm('T','N', nO*nO, nO, nV, 1.d0, T_voov(1,1,1,c), nV, X_vovv(1,1,b,a), nV, 1.d0, W_cba, nO*nO)
   call dgemm('T','N', nO*nO, nO, nV, 1.d0, T_voov(1,1,1,b), nV, X_vovv(1,1,c,a), nV, 1.d0, W_bca, nO*nO)
   call dgemm('T','N', nO*nO, nO, nV, 1.d0, T_voov(1,1,1,c), nV, X_vovv(1,1,a,b), nV, 1.d0, W_cab, nO*nO)
+  call dgemm('T','N', nO*nO, nO, nV, 1.d0, T_voov(1,1,1,a), nV, X_vovv(1,1,c,b), nV, 1.d0, W_acb, nO*nO)
 
 
 !   X_vovv(d,k,a,c) * T_voov(d,j,i,b) : k ji
 
   call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,2), nV, X_vovv(1,1,a,c), nV, 1.d0, W_abc, nO*nO)
+  call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,1), nV, X_vovv(1,1,b,c), nV, 1.d0, W_bac, nO*nO)
   call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,2), nV, X_vovv(1,1,c,a), nV, 1.d0, W_cba, nO*nO)
-  call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,1), nV, X_vovv(1,1,b,a), nV, 1.d0, W_bca, nO*nO)
-  call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,3), nV, X_vovv(1,1,c,b), nV, 1.d0, W_cab, nO*nO)
+  call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,3), nV, X_vovv(1,1,b,a), nV, 1.d0, W_bca, nO*nO)
+  call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,1), nV, X_vovv(1,1,c,b), nV, 1.d0, W_cab, nO*nO)
+  call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,3), nV, X_vovv(1,1,a,b), nV, 1.d0, W_acb, nO*nO)
 
 !   X_vovv(d,i,b,a) * T_voov(d,k,j,c) : i kj
 
-  call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,b,a), nV, X(1,1,1,1), nV, 1.d0, W_abc, nO)
-  call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,b,c), nV, X(1,1,1,3), nV, 1.d0, W_cba, nO)
-  call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,c,b), nV, X(1,1,1,3), nV, 1.d0, W_bca, nO)
+  call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,b,a), nV, X(1,1,1,3), nV, 1.d0, W_abc, nO)
+  call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,a,b), nV, X(1,1,1,3), nV, 1.d0, W_bac, nO)
+  call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,b,c), nV, X(1,1,1,1), nV, 1.d0, W_cba, nO)
+  call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,c,b), nV, X(1,1,1,1), nV, 1.d0, W_bca, nO)
   call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,a,c), nV, X(1,1,1,2), nV, 1.d0, W_cab, nO)
+  call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,c,a), nV, X(1,1,1,2), nV, 1.d0, W_acb, nO)
 
 !  T_voov(d,k,i,c) * X_vovv(d,j,a,b) : ki j
 
-  call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,1), nV, X_vovv(1,1,a,b), nV, 0.d0, W_ikj(1,1,1,1), nO*nO)
-  call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,3), nV, X_vovv(1,1,c,b), nV, 0.d0, W_ikj(1,1,1,2), nO*nO)
-  call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,3), nV, X_vovv(1,1,b,c), nV, 0.d0, W_ikj(1,1,1,3), nO*nO)
-  call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,2), nV, X_vovv(1,1,c,a), nV, 0.d0, W_ikj(1,1,1,4), nO*nO)
+  call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,3), nV, X_vovv(1,1,a,b), nV, 0.d0, W_ikj(1,1,1,1), nO*nO)
+  call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,3), nV, X_vovv(1,1,b,a), nV, 0.d0, W_ikj(1,1,1,2), nO*nO)
+  call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,1), nV, X_vovv(1,1,c,b), nV, 0.d0, W_ikj(1,1,1,3), nO*nO)
+  call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,1), nV, X_vovv(1,1,b,c), nV, 0.d0, W_ikj(1,1,1,4), nO*nO)
+  call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,2), nV, X_vovv(1,1,c,a), nV, 0.d0, W_ikj(1,1,1,5), nO*nO)
+  call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,2), nV, X_vovv(1,1,a,c), nV, 0.d0, W_ikj(1,1,1,6), nO*nO)
 
 !   T_voov(d,i,k,a) * X_vovv(d,j,c,b) : ik j
   call dgemm('T','N', nO*nO, nO, nV, 1.d0, T_voov(1,1,1,a), nV, X_vovv(1,1,c,b), nV, 1.d0, W_ikj(1,1,1,1), nO*nO)
-  call dgemm('T','N', nO*nO, nO, nV, 1.d0, T_voov(1,1,1,c), nV, X_vovv(1,1,a,b), nV, 1.d0, W_ikj(1,1,1,2), nO*nO)
-  call dgemm('T','N', nO*nO, nO, nV, 1.d0, T_voov(1,1,1,b), nV, X_vovv(1,1,a,c), nV, 1.d0, W_ikj(1,1,1,3), nO*nO)
-  call dgemm('T','N', nO*nO, nO, nV, 1.d0, T_voov(1,1,1,c), nV, X_vovv(1,1,b,a), nV, 1.d0, W_ikj(1,1,1,4), nO*nO)
+  call dgemm('T','N', nO*nO, nO, nV, 1.d0, T_voov(1,1,1,b), nV, X_vovv(1,1,c,a), nV, 1.d0, W_ikj(1,1,1,2), nO*nO)
+  call dgemm('T','N', nO*nO, nO, nV, 1.d0, T_voov(1,1,1,c), nV, X_vovv(1,1,a,b), nV, 1.d0, W_ikj(1,1,1,3), nO*nO)
+  call dgemm('T','N', nO*nO, nO, nV, 1.d0, T_voov(1,1,1,b), nV, X_vovv(1,1,a,c), nV, 1.d0, W_ikj(1,1,1,4), nO*nO)
+  call dgemm('T','N', nO*nO, nO, nV, 1.d0, T_voov(1,1,1,c), nV, X_vovv(1,1,b,a), nV, 1.d0, W_ikj(1,1,1,5), nO*nO)
+  call dgemm('T','N', nO*nO, nO, nV, 1.d0, T_voov(1,1,1,a), nV, X_vovv(1,1,b,c), nV, 1.d0, W_ikj(1,1,1,6), nO*nO)
 
   deallocate(X)
 
@@ -221,8 +242,8 @@ subroutine form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc,W_cba,W_bca,
   do k=1,nO
     do j=1,nO
       do l=1,nO
-        X(l,j,k,1) = X_ooov(l,k,j,b)
-        X(l,j,k,2) = X_ooov(l,k,j,a)
+        X(l,j,k,1) = X_ooov(l,k,j,a)
+        X(l,j,k,2) = X_ooov(l,k,j,b)
         X(l,j,k,3) = X_ooov(l,k,j,c)
       enddo
     enddo
@@ -231,47 +252,61 @@ subroutine form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc,W_cba,W_bca,
 
 !   - T_oovv(l,i,a,b) * X_ooov(l,j,k,c) : i jk
   call dgemm('T','N', nO, nO*nO, nO, -1.d0, T_oovv(1,1,a,b), nO, X_ooov(1,1,1,c), nO, 1.d0, W_abc, nO)
+  call dgemm('T','N', nO, nO*nO, nO, -1.d0, T_oovv(1,1,b,a), nO, X_ooov(1,1,1,c), nO, 1.d0, W_bac, nO)
   call dgemm('T','N', nO, nO*nO, nO, -1.d0, T_oovv(1,1,c,b), nO, X_ooov(1,1,1,a), nO, 1.d0, W_cba, nO)
   call dgemm('T','N', nO, nO*nO, nO, -1.d0, T_oovv(1,1,b,c), nO, X_ooov(1,1,1,a), nO, 1.d0, W_bca, nO)
   call dgemm('T','N', nO, nO*nO, nO, -1.d0, T_oovv(1,1,c,a), nO, X_ooov(1,1,1,b), nO, 1.d0, W_cab, nO)
+  call dgemm('T','N', nO, nO*nO, nO, -1.d0, T_oovv(1,1,a,c), nO, X_ooov(1,1,1,b), nO, 1.d0, W_acb, nO)
 
 !   - T_oovv(l,i,a,c) * X_ooov(l,k,j,b) : i kj
-  call dgemm('T','N', nO, nO*nO, nO, -1.d0, T_oovv(1,1,a,c), nO, X(1,1,1,1), nO, 1.d0, W_abc, nO)
-  call dgemm('T','N', nO, nO*nO, nO, -1.d0, T_oovv(1,1,c,a), nO, X(1,1,1,1), nO, 1.d0, W_cba, nO)
+  call dgemm('T','N', nO, nO*nO, nO, -1.d0, T_oovv(1,1,a,c), nO, X(1,1,1,2), nO, 1.d0, W_abc, nO)
+  call dgemm('T','N', nO, nO*nO, nO, -1.d0, T_oovv(1,1,b,c), nO, X(1,1,1,1), nO, 1.d0, W_bac, nO)
+  call dgemm('T','N', nO, nO*nO, nO, -1.d0, T_oovv(1,1,c,a), nO, X(1,1,1,2), nO, 1.d0, W_cba, nO)
   call dgemm('T','N', nO, nO*nO, nO, -1.d0, T_oovv(1,1,b,a), nO, X(1,1,1,3), nO, 1.d0, W_bca, nO)
-  call dgemm('T','N', nO, nO*nO, nO, -1.d0, T_oovv(1,1,c,b), nO, X(1,1,1,2), nO, 1.d0, W_cab, nO)
+  call dgemm('T','N', nO, nO*nO, nO, -1.d0, T_oovv(1,1,c,b), nO, X(1,1,1,1), nO, 1.d0, W_cab, nO)
+  call dgemm('T','N', nO, nO*nO, nO, -1.d0, T_oovv(1,1,a,b), nO, X(1,1,1,3), nO, 1.d0, W_acb, nO)
 
 !   - X_ooov(l,i,j,b) * T_oovv(l,k,c,a) : ij k
   call dgemm('T','N', nO*nO, nO, nO, -1.d0, X_ooov(1,1,1,b), nO, T_oovv(1,1,c,a), nO, 1.d0, W_abc, nO*nO)
+  call dgemm('T','N', nO*nO, nO, nO, -1.d0, X_ooov(1,1,1,a), nO, T_oovv(1,1,c,b), nO, 1.d0, W_bac, nO*nO)
   call dgemm('T','N', nO*nO, nO, nO, -1.d0, X_ooov(1,1,1,b), nO, T_oovv(1,1,a,c), nO, 1.d0, W_cba, nO*nO)
   call dgemm('T','N', nO*nO, nO, nO, -1.d0, X_ooov(1,1,1,c), nO, T_oovv(1,1,a,b), nO, 1.d0, W_bca, nO*nO)
   call dgemm('T','N', nO*nO, nO, nO, -1.d0, X_ooov(1,1,1,a), nO, T_oovv(1,1,b,c), nO, 1.d0, W_cab, nO*nO)
+  call dgemm('T','N', nO*nO, nO, nO, -1.d0, X_ooov(1,1,1,c), nO, T_oovv(1,1,b,a), nO, 1.d0, W_acb, nO*nO)
 
 !   - X_ooov(l,j,i,a) * T_oovv(l,k,c,b) : ji k
-  call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,2), nO, T_oovv(1,1,c,b), nO, 1.d0, W_abc, nO*nO)
+  call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,1), nO, T_oovv(1,1,c,b), nO, 1.d0, W_abc, nO*nO)
+  call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,2), nO, T_oovv(1,1,c,a), nO, 1.d0, W_bac, nO*nO)
   call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,3), nO, T_oovv(1,1,a,b), nO, 1.d0, W_cba, nO*nO)
-  call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,1), nO, T_oovv(1,1,a,c), nO, 1.d0, W_bca, nO*nO)
+  call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,2), nO, T_oovv(1,1,a,c), nO, 1.d0, W_bca, nO*nO)
   call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,3), nO, T_oovv(1,1,b,a), nO, 1.d0, W_cab, nO*nO)
+  call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,1), nO, T_oovv(1,1,b,c), nO, 1.d0, W_acb, nO*nO)
 
 !   - X_ooov(l,k,i,a) * T_oovv(l,j,b,c) : ki j
-  call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,2), nO, T_oovv(1,1,b,c), nO, 1.d0, W_ikj(1,1,1,1), nO*nO)
-  call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,3), nO, T_oovv(1,1,b,a), nO, 1.d0, W_ikj(1,1,1,2), nO*nO)
-  call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,1), nO, T_oovv(1,1,c,a), nO, 1.d0, W_ikj(1,1,1,3), nO*nO)
-  call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,3), nO, T_oovv(1,1,a,b), nO, 1.d0, W_ikj(1,1,1,4), nO*nO)
+  call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,1), nO, T_oovv(1,1,b,c), nO, 1.d0, W_ikj(1,1,1,1), nO*nO)
+  call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,2), nO, T_oovv(1,1,a,c), nO, 1.d0, W_ikj(1,1,1,2), nO*nO)
+  call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,3), nO, T_oovv(1,1,b,a), nO, 1.d0, W_ikj(1,1,1,3), nO*nO)
+  call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,2), nO, T_oovv(1,1,c,a), nO, 1.d0, W_ikj(1,1,1,4), nO*nO)
+  call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,3), nO, T_oovv(1,1,a,b), nO, 1.d0, W_ikj(1,1,1,5), nO*nO)
+  call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,1), nO, T_oovv(1,1,c,b), nO, 1.d0, W_ikj(1,1,1,6), nO*nO)
 
 !   - X_ooov(l,i,k,c) * T_oovv(l,j,b,a) : ik j
   call dgemm('T','N', nO*nO, nO, nO, -1.d0, X_ooov(1,1,1,c), nO, T_oovv(1,1,b,a), nO, 1.d0, W_ikj(1,1,1,1), nO*nO)
-  call dgemm('T','N', nO*nO, nO, nO, -1.d0, X_ooov(1,1,1,a), nO, T_oovv(1,1,b,c), nO, 1.d0, W_ikj(1,1,1,2), nO*nO)
-  call dgemm('T','N', nO*nO, nO, nO, -1.d0, X_ooov(1,1,1,a), nO, T_oovv(1,1,c,b), nO, 1.d0, W_ikj(1,1,1,3), nO*nO)
-  call dgemm('T','N', nO*nO, nO, nO, -1.d0, X_ooov(1,1,1,b), nO, T_oovv(1,1,a,c), nO, 1.d0, W_ikj(1,1,1,4), nO*nO)
+  call dgemm('T','N', nO*nO, nO, nO, -1.d0, X_ooov(1,1,1,c), nO, T_oovv(1,1,a,b), nO, 1.d0, W_ikj(1,1,1,2), nO*nO)
+  call dgemm('T','N', nO*nO, nO, nO, -1.d0, X_ooov(1,1,1,a), nO, T_oovv(1,1,b,c), nO, 1.d0, W_ikj(1,1,1,3), nO*nO)
+  call dgemm('T','N', nO*nO, nO, nO, -1.d0, X_ooov(1,1,1,a), nO, T_oovv(1,1,c,b), nO, 1.d0, W_ikj(1,1,1,4), nO*nO)
+  call dgemm('T','N', nO*nO, nO, nO, -1.d0, X_ooov(1,1,1,b), nO, T_oovv(1,1,a,c), nO, 1.d0, W_ikj(1,1,1,5), nO*nO)
+  call dgemm('T','N', nO*nO, nO, nO, -1.d0, X_ooov(1,1,1,b), nO, T_oovv(1,1,c,a), nO, 1.d0, W_ikj(1,1,1,6), nO*nO)
 
   do k=1,nO
     do j=1,nO
       do i=1,nO
         W_abc(i,j,k) = W_abc(i,j,k) + W_ikj(i,k,j,1)
-        W_cba(i,j,k) = W_cba(i,j,k) + W_ikj(i,k,j,2)
-        W_bca(i,j,k) = W_bca(i,j,k) + W_ikj(i,k,j,3)
-        W_cab(i,j,k) = W_cab(i,j,k) + W_ikj(i,k,j,4)
+        W_bac(i,j,k) = W_bac(i,j,k) + W_ikj(i,k,j,2)
+        W_cba(i,j,k) = W_cba(i,j,k) + W_ikj(i,k,j,3)
+        W_bca(i,j,k) = W_bca(i,j,k) + W_ikj(i,k,j,4)
+        W_cab(i,j,k) = W_cab(i,j,k) + W_ikj(i,k,j,5)
+        W_acb(i,j,k) = W_acb(i,j,k) + W_ikj(i,k,j,6)
       enddo
     enddo
   enddo
@@ -282,28 +317,53 @@ end
 
 ! V_abc
 
-subroutine form_v_abc(nO,nV,a,b,c,T_ov,X_oovv,W_abc,V_abc,W_cba)
+subroutine form_v_abc(nO,nV,a,b,c,T_ov,X_oovv,W_abc,V_abc,W_cba,V_cba,W_bca,V_bca,W_cab,V_cab,W_bac,V_bac,W_acb,V_acb)
 
 implicit none
 
   integer, intent(in)           :: nO,nV,a,b,c
   double precision, intent(in)  :: T_ov(nO,nV)
   double precision, intent(in)  :: X_oovv(nO,nO,nV,nV)
-  double precision, intent(in)  :: W_abc(nO,nO,nO), W_cba(nO,nO,nO)
-  double precision, intent(out) :: V_abc(nO,nO,nO)
+  double precision, intent(in)  :: W_abc(nO,nO,nO), W_cab(nO,nO,nO), W_bca(nO,nO,nO)
+  double precision, intent(in)  :: W_bac(nO,nO,nO), W_cba(nO,nO,nO), W_acb(nO,nO,nO)
+  double precision, intent(out) :: V_abc(nO,nO,nO), V_cab(nO,nO,nO), V_bca(nO,nO,nO)
+  double precision, intent(out) :: V_bac(nO,nO,nO), V_cba(nO,nO,nO), V_acb(nO,nO,nO)
 
   integer :: i,j,k
 
   do k = 1, nO
     do j = 1, nO
       do i = 1, nO
-        V_abc(i,j,k) = W_abc(i,j,k) - W_cba(i,j,k) &
+        V_abc(i,j,k) = W_abc(i,j,k) &
            + X_oovv(j,k,b,c) * T_ov(i,a) &
            + X_oovv(i,k,a,c) * T_ov(j,b) &
-           + X_oovv(i,j,a,b) * T_ov(k,c) &
-           - X_oovv(j,k,b,a) * T_ov(i,c) &
-           - X_oovv(i,k,c,a) * T_ov(j,b) &
-           - X_oovv(i,j,c,b) * T_ov(k,a)
+           + X_oovv(i,j,a,b) * T_ov(k,c)
+
+        V_cba(i,j,k) = W_cba(i,j,k) &
+           + X_oovv(j,k,b,a) * T_ov(i,c) &
+           + X_oovv(i,k,c,a) * T_ov(j,b) &
+           + X_oovv(i,j,c,b) * T_ov(k,a)
+
+        V_bca(i,j,k) = W_bca(i,j,k) &
+           + X_oovv(j,k,c,a) * T_ov(i,b) &
+           + X_oovv(i,k,b,a) * T_ov(j,c) &
+           + X_oovv(i,j,b,c) * T_ov(k,a)
+
+        V_cab(i,j,k) = W_cab(i,j,k) &
+           + X_oovv(j,k,a,b) * T_ov(i,c) &
+           + X_oovv(i,k,c,b) * T_ov(j,a) &
+           + X_oovv(i,j,c,a) * T_ov(k,b)
+
+        V_bac(i,j,k) = W_bac(i,j,k) &
+           + X_oovv(j,k,a,c) * T_ov(i,b) &
+           + X_oovv(i,k,b,c) * T_ov(j,a) &
+           + X_oovv(i,j,b,a) * T_ov(k,c)
+
+        V_acb(i,j,k) = W_acb(i,j,k) &
+           + X_oovv(j,k,c,b) * T_ov(i,a) &
+           + X_oovv(i,k,a,b) * T_ov(j,c) &
+           + X_oovv(i,j,a,c) * T_ov(k,b)
+
       enddo
     enddo
   enddo

From d4ba229e6fdb6d567dd0c0258cb14aa14fa6524d Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Sun, 14 May 2023 02:13:55 +0200
Subject: [PATCH 22/27] Symmetries in (T)

---
 src/ccsd/ccsd_t_space_orb_abc.irp.f | 51 +++++++++++++++++++++--------
 1 file changed, 38 insertions(+), 13 deletions(-)

diff --git a/src/ccsd/ccsd_t_space_orb_abc.irp.f b/src/ccsd/ccsd_t_space_orb_abc.irp.f
index 65a04549..a2e4ec7b 100644
--- a/src/ccsd/ccsd_t_space_orb_abc.irp.f
+++ b/src/ccsd/ccsd_t_space_orb_abc.irp.f
@@ -19,7 +19,7 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
   double precision, allocatable :: X_vovv(:,:,:,:), X_ooov(:,:,:,:), X_oovv(:,:,:,:)
   double precision, allocatable :: T_voov(:,:,:,:), T_oovv(:,:,:,:)
   integer                       :: i,j,k,l,a,b,c,d
-  double precision              :: e,ta,tb, delta, delta_abc
+  double precision              :: e,ta,tb, delta, delta_abc, x1, x2, x3
 
   allocate(X_vovv(nV,nO,nV,nV), X_ooov(nO,nO,nO,nV), X_oovv(nO,nO,nV,nV))
   allocate(T_voov(nV,nO,nO,nV),T_oovv(nO,nO,nV,nV))
@@ -105,7 +105,7 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
 
   energy = 0d0
   !$OMP PARALLEL                                                     &
-      !$OMP PRIVATE(a,b,c)                                           &
+      !$OMP PRIVATE(a,b,c,x1)                                           &
       !$OMP PRIVATE(W_abc, W_cab, W_bca, W_bac, W_cba, W_acb,        &
       !$OMP         V_abc, V_cab, V_bca, V_bac, V_cba, V_acb )       &
       !$OMP PRIVATE(i,j,k,e,delta,delta_abc)                         &
@@ -114,30 +114,55 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
             W_bac(nO,nO,nO), W_cba(nO,nO,nO), W_acb(nO,nO,nO), &
             V_abc(nO,nO,nO), V_cab(nO,nO,nO), V_bca(nO,nO,nO), &
             V_bac(nO,nO,nO), V_cba(nO,nO,nO), V_acb(nO,nO,nO) )
+  e = 0d0
   !$OMP DO
-  do c = 1, nV
-    do b = 1, nV
-      do a = 1, nV
-        e = 0d0
+  do a = 1, nV
+    do b = 1, a-1
+      do c = 1, b-1
         delta_abc = f_v(a) + f_v(b) + f_v(c)
         call form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc,W_cba,W_bca,W_cab,W_bac,W_acb)
         call form_v_abc(nO,nV,a,b,c,t1,X_oovv,W_abc,V_abc,W_cba,V_cba,W_bca,V_bca,W_cab,V_cab,W_bac,V_bac,W_acb,V_acb)
         do i = 1, nO
           do j = 1, nO
             do k = 1, nO
-              delta = 1d0 / (f_o(i) + f_o(j) + f_o(k) - delta_abc)
-              e = e + (4d0 * W_abc(i,j,k) + W_bca(i,j,k) + W_cab(i,j,k))&
-                  * (V_abc(i,j,k) - V_cba(i,j,k)) * delta
+              delta = 1.d0 / (f_o(i) + f_o(j) + f_o(k) - delta_abc)
+              e = e + delta * ( &
+                 (4d0 * W_abc(i,j,k) + W_bca(i,j,k) + W_cab(i,j,k)) * (V_abc(i,j,k) - V_cba(i,j,k)) + &
+                 (4d0 * W_acb(i,j,k) + W_cba(i,j,k) + W_bac(i,j,k)) * (V_acb(i,j,k) - V_bca(i,j,k)) + &
+                 (4d0 * W_bac(i,j,k) + W_acb(i,j,k) + W_cba(i,j,k)) * (V_bac(i,j,k) - V_cab(i,j,k)) + &
+                 (4d0 * W_bca(i,j,k) + W_cab(i,j,k) + W_abc(i,j,k)) * (V_bca(i,j,k) - V_acb(i,j,k)) + &
+                 (4d0 * W_cba(i,j,k) + W_bac(i,j,k) + W_acb(i,j,k)) * (V_cba(i,j,k) - V_abc(i,j,k)) + &
+                 (4d0 * W_cab(i,j,k) + W_abc(i,j,k) + W_bca(i,j,k)) * (V_cab(i,j,k) - V_bac(i,j,k)) + &
+                  0.d0)
             enddo
           enddo
         enddo
-        !$OMP CRITICAL
-        energy = energy + e
-        !$OMP END CRITICAL
+      enddo
+    enddo
+
+    c = a
+    do b = 1, nV
+      delta_abc = f_v(a) + f_v(b) + f_v(c)
+      call form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc,W_cba,W_bca,W_cab,W_bac,W_acb)
+      call form_v_abc(nO,nV,a,b,c,t1,X_oovv,W_abc,V_abc,W_cba,V_cba,W_bca,V_bca,W_cab,V_cab,W_bac,V_bac,W_acb,V_acb)
+      do i = 1, nO
+        do j = 1, nO
+          do k = 1, nO
+            delta = 1.d0 / (f_o(i) + f_o(j) + f_o(k) - delta_abc)
+            e = e + delta * ( &
+               (4d0 * W_abc(i,j,k) + W_bca(i,j,k) + W_cab(i,j,k)) * (V_abc(i,j,k) - V_cba(i,j,k)) + &
+               (4d0 * W_acb(i,j,k) + W_cba(i,j,k) + W_bac(i,j,k)) * (V_acb(i,j,k) - V_bca(i,j,k)) + &
+               (4d0 * W_bac(i,j,k) + W_acb(i,j,k) + W_cba(i,j,k)) * (V_bac(i,j,k) - V_cab(i,j,k)) + &
+                0.d0)
+          enddo
+        enddo
       enddo
     enddo
   enddo
   !$OMP END DO
+  !$OMP CRITICAL
+  energy = energy + e
+  !$OMP END CRITICAL
 
   deallocate(W_abc, W_cab, W_bca, W_bac, W_cba, W_acb, &
              V_abc, V_cab, V_bca, V_bac, V_cba, V_acb )
@@ -184,7 +209,7 @@ subroutine form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc,W_cba,W_bca,
 !   X_vovv(d,i,c,a) * T_voov(d,j,k,b) : i jk
 
   call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,c,a), nV, T_voov(1,1,1,b), nV, 0.d0, W_abc, nO)
-  call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,b,a), nV, T_voov(1,1,1,a), nV, 0.d0, W_bac, nO)
+  call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,c,b), nV, T_voov(1,1,1,a), nV, 0.d0, W_bac, nO)
   call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,a,c), nV, T_voov(1,1,1,b), nV, 0.d0, W_cba, nO)
   call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,a,b), nV, T_voov(1,1,1,c), nV, 0.d0, W_bca, nO)
   call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,b,c), nV, T_voov(1,1,1,a), nV, 0.d0, W_cab, nO)

From 2e54537f1547861586c3c078e8ce5b3e1a9df652 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Sun, 14 May 2023 02:41:34 +0200
Subject: [PATCH 23/27] v3 of (T) is fast!

---
 src/ccsd/ccsd_t_space_orb_abc.irp.f | 6 ++++--
 1 file changed, 4 insertions(+), 2 deletions(-)

diff --git a/src/ccsd/ccsd_t_space_orb_abc.irp.f b/src/ccsd/ccsd_t_space_orb_abc.irp.f
index a2e4ec7b..462d4adf 100644
--- a/src/ccsd/ccsd_t_space_orb_abc.irp.f
+++ b/src/ccsd/ccsd_t_space_orb_abc.irp.f
@@ -115,7 +115,7 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
             V_abc(nO,nO,nO), V_cab(nO,nO,nO), V_bca(nO,nO,nO), &
             V_bac(nO,nO,nO), V_cba(nO,nO,nO), V_acb(nO,nO,nO) )
   e = 0d0
-  !$OMP DO
+  !$OMP DO SCHEDULE(dynamic)
   do a = 1, nV
     do b = 1, a-1
       do c = 1, b-1
@@ -142,6 +142,7 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
 
     c = a
     do b = 1, nV
+      if (b == c) cycle
       delta_abc = f_v(a) + f_v(b) + f_v(c)
       call form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc,W_cba,W_bca,W_cab,W_bac,W_acb)
       call form_v_abc(nO,nV,a,b,c,t1,X_oovv,W_abc,V_abc,W_cba,V_cba,W_bca,V_bca,W_cab,V_cab,W_bac,V_bac,W_acb,V_acb)
@@ -159,7 +160,8 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
       enddo
     enddo
   enddo
-  !$OMP END DO
+  !$OMP END DO NOWAIT
+
   !$OMP CRITICAL
   energy = energy + e
   !$OMP END CRITICAL

From df07c65980affa277b304a17d35f1636f598171a Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Sun, 14 May 2023 10:07:50 +0200
Subject: [PATCH 24/27] Fixed trexio installation

---
 configure | 2 --
 1 file changed, 2 deletions(-)

diff --git a/configure b/configure
index 66bc9419..48e6fd12 100755
--- a/configure
+++ b/configure
@@ -215,7 +215,6 @@ EOF
               cd trexio-${VERSION}
               ./configure --prefix=\${QP_ROOT} --without-hdf5
               make -j 8 && make -j 8 check && make -j 8 install
-              cp ${QP_ROOT}/include/trexio_f.f90 ${QP_ROOT}/src/ezfio_files
               tar -zxvf "\${QP_ROOT}"/external/qp2-dependencies/${ARCHITECTURE}/ninja.tar.gz 
               mv ninja "\${QP_ROOT}"/bin/
 EOF
@@ -229,7 +228,6 @@ EOF
               cd trexio-${VERSION}
               ./configure --prefix=\${QP_ROOT}
               make -j 8 && make -j 8 check && make -j 8 install
-              cp ${QP_ROOT}/include/trexio_f.f90 ${QP_ROOT}/src/ezfio_files
 EOF
  
 

From 873d978348018e6e9774444c3532ffb45d323fb2 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Mon, 15 May 2023 13:06:06 +0200
Subject: [PATCH 25/27] Less multiplications in (T)

---
 src/ccsd/ccsd_t_space_orb_abc.irp.f | 55 +++++++++++++++--------------
 1 file changed, 28 insertions(+), 27 deletions(-)

diff --git a/src/ccsd/ccsd_t_space_orb_abc.irp.f b/src/ccsd/ccsd_t_space_orb_abc.irp.f
index 462d4adf..7c0ed929 100644
--- a/src/ccsd/ccsd_t_space_orb_abc.irp.f
+++ b/src/ccsd/ccsd_t_space_orb_abc.irp.f
@@ -36,10 +36,10 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
   !v_vvvo(b,a,d,i) * t2(k,j,c,d) &
   !X_vovv(d,i,b,a,i) * T_voov(d,j,c,k)
 
-  !$OMP DO collapse(3)
-  do i = 1, nO
-    do a = 1, nV
-      do b = 1, nV
+  !$OMP DO 
+  do a = 1, nV
+    do b = 1, nV
+      do i = 1, nO
         do d = 1, nV
           X_vovv(d,i,b,a) = v_vvvo(b,a,d,i)
         enddo
@@ -48,10 +48,10 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
   enddo
   !$OMP END DO nowait
 
-  !$OMP DO collapse(3)
-  do j = 1, nO
-    do k = 1, nO
-      do c = 1, nV
+  !$OMP DO 
+  do c = 1, nV
+    do j = 1, nO
+      do k = 1, nO
         do d = 1, nV
           T_voov(d,k,j,c) = t2(k,j,c,d)
         enddo
@@ -63,7 +63,7 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
   !v_vooo(c,j,k,l) * t2(i,l,a,b) &
   !X_ooov(l,j,k,c) * T_oovv(l,i,a,b) &
 
-  !$OMP DO collapse(3)
+  !$OMP DO 
   do c = 1, nV
     do k = 1, nO
       do j = 1, nO
@@ -75,10 +75,10 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
   enddo
   !$OMP END DO nowait
 
-  !$OMP DO collapse(3)
-  do i = 1, nO
+  !$OMP DO 
+  do a = 1, nV
     do b = 1, nV
-      do a = 1, nV
+      do i = 1, nO
         do l = 1, nO
           T_oovv(l,i,a,b) = t2(i,l,a,b)
         enddo
@@ -89,7 +89,7 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
 
   !X_oovv(j,k,b,c) * T1_vo(a,i) &
 
-  !$OMP DO collapse(3)
+  !$OMP DO 
   do c = 1, nV
     do b = 1, nV
       do j = 1, nO
@@ -122,18 +122,20 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
         delta_abc = f_v(a) + f_v(b) + f_v(c)
         call form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc,W_cba,W_bca,W_cab,W_bac,W_acb)
         call form_v_abc(nO,nV,a,b,c,t1,X_oovv,W_abc,V_abc,W_cba,V_cba,W_bca,V_bca,W_cab,V_cab,W_bac,V_bac,W_acb,V_acb)
-        do i = 1, nO
+        do k = 1, nO
           do j = 1, nO
-            do k = 1, nO
+            do i = 1, nO
               delta = 1.d0 / (f_o(i) + f_o(j) + f_o(k) - delta_abc)
               e = e + delta * ( &
-                 (4d0 * W_abc(i,j,k) + W_bca(i,j,k) + W_cab(i,j,k)) * (V_abc(i,j,k) - V_cba(i,j,k)) + &
-                 (4d0 * W_acb(i,j,k) + W_cba(i,j,k) + W_bac(i,j,k)) * (V_acb(i,j,k) - V_bca(i,j,k)) + &
-                 (4d0 * W_bac(i,j,k) + W_acb(i,j,k) + W_cba(i,j,k)) * (V_bac(i,j,k) - V_cab(i,j,k)) + &
-                 (4d0 * W_bca(i,j,k) + W_cab(i,j,k) + W_abc(i,j,k)) * (V_bca(i,j,k) - V_acb(i,j,k)) + &
-                 (4d0 * W_cba(i,j,k) + W_bac(i,j,k) + W_acb(i,j,k)) * (V_cba(i,j,k) - V_abc(i,j,k)) + &
-                 (4d0 * W_cab(i,j,k) + W_abc(i,j,k) + W_bca(i,j,k)) * (V_cab(i,j,k) - V_bac(i,j,k)) + &
-                  0.d0)
+                 (4d0 * (W_abc(i,j,k) - W_cba(i,j,k)) + &
+                         W_bca(i,j,k) - W_bac(i,j,k)  + &
+                         W_cab(i,j,k) - W_acb(i,j,k)  ) * (V_abc(i,j,k) - V_cba(i,j,k)) + &
+                 (4d0 * (W_acb(i,j,k) - W_bca(i,j,k)) + &
+                         W_cba(i,j,k) - W_cab(i,j,k)  + &
+                         W_bac(i,j,k) - W_abc(i,j,k)  ) * (V_acb(i,j,k) - V_bca(i,j,k)) + &
+                 (4d0 * (W_bac(i,j,k) - W_cab(i,j,k)) + &
+                         W_acb(i,j,k) - W_abc(i,j,k)  + &
+                         W_cba(i,j,k) - W_bca(i,j,k)  ) * (V_bac(i,j,k) - V_cab(i,j,k)) )
             enddo
           enddo
         enddo
@@ -146,15 +148,14 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
       delta_abc = f_v(a) + f_v(b) + f_v(c)
       call form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc,W_cba,W_bca,W_cab,W_bac,W_acb)
       call form_v_abc(nO,nV,a,b,c,t1,X_oovv,W_abc,V_abc,W_cba,V_cba,W_bca,V_bca,W_cab,V_cab,W_bac,V_bac,W_acb,V_acb)
-      do i = 1, nO
+      do k = 1, nO
         do j = 1, nO
-          do k = 1, nO
-            delta = 1.d0 / (f_o(i) + f_o(j) + f_o(k) - delta_abc)
+          do i = 1, nO
+            delta = 1.0d0 / (f_o(i) + f_o(j) + f_o(k) - delta_abc)
             e = e + delta * ( &
                (4d0 * W_abc(i,j,k) + W_bca(i,j,k) + W_cab(i,j,k)) * (V_abc(i,j,k) - V_cba(i,j,k)) + &
                (4d0 * W_acb(i,j,k) + W_cba(i,j,k) + W_bac(i,j,k)) * (V_acb(i,j,k) - V_bca(i,j,k)) + &
-               (4d0 * W_bac(i,j,k) + W_acb(i,j,k) + W_cba(i,j,k)) * (V_bac(i,j,k) - V_cab(i,j,k)) + &
-                0.d0)
+               (4d0 * W_bac(i,j,k) + W_acb(i,j,k) + W_cba(i,j,k)) * (V_bac(i,j,k) - V_cab(i,j,k)) )
           enddo
         enddo
       enddo

From 738140547974f4e1ec9cac4cb25fa24edc963cc1 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Mon, 15 May 2023 19:37:34 +0200
Subject: [PATCH 26/27] Removed collapse in ccsd

---
 src/ccsd/ccsd_space_orb_sub.irp.f   | 150 ++++++++++++++--------------
 src/ccsd/ccsd_t_space_orb_abc.irp.f |  36 +++----
 src/utils_cc/update_t.irp.f         |   4 +-
 3 files changed, 93 insertions(+), 97 deletions(-)

diff --git a/src/ccsd/ccsd_space_orb_sub.irp.f b/src/ccsd/ccsd_space_orb_sub.irp.f
index acd14034..75752f5c 100644
--- a/src/ccsd/ccsd_space_orb_sub.irp.f
+++ b/src/ccsd/ccsd_space_orb_sub.irp.f
@@ -109,7 +109,7 @@ subroutine run_ccsd_space_orb
       call update_t1(nO,nV,cc_space_f_o,cc_space_f_v,r1,t1)
       call update_t2(nO,nV,cc_space_f_o,cc_space_f_v,r2,t2)
     else
-      print*,'Unkonw cc_method_method: '//cc_update_method
+      print*,'Unkown cc_method_method: '//cc_update_method
     endif
 
     call update_tau_space(nO,nV,t1,t2,tau)
@@ -211,8 +211,8 @@ subroutine ccsd_energy_space(nO,nV,tau,t1,energy)
   !$omp default(none)
   e = 0d0
   !$omp do
-  do i = 1, nO
-    do a = 1, nV
+  do a = 1, nV
+    do i = 1, nO
       e = e + 2d0 * cc_space_f_vo(a,i) * t1(i,a)
     enddo
   enddo
@@ -255,7 +255,7 @@ subroutine update_tau_space(nO,nV,t1,t2,tau)
   !$OMP SHARED(nO,nV,tau,t2,t1) &
   !$OMP PRIVATE(i,j,a,b) &
   !$OMP DEFAULT(NONE)
-  !$OMP DO collapse(3)
+  !$OMP DO 
   do b = 1, nV
     do a = 1, nV
       do j = 1, nO
@@ -373,7 +373,7 @@ subroutine compute_r1_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
   !$omp shared(nO,nV,X_voov,t2,t1) &
   !$omp private(u,beta,i,a) &
   !$omp default(none)
-  !$omp do collapse(3)
+  !$omp do 
   do beta = 1, nV
     do u = 1, nO
       do i = 1, nO
@@ -412,7 +412,7 @@ subroutine compute_r1_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
   !$omp shared(nO,nV,cc_space_v_ovov,cc_space_v_voov,X_ovov) &
   !$omp private(u,beta,i,a) &
   !$omp default(none)
-  !$omp do collapse(3)
+  !$omp do 
   do beta = 1, nV
     do u = 1, nO
       do a = 1, nv
@@ -452,7 +452,7 @@ subroutine compute_r1_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
   !$omp shared(nO,nV,cc_space_v_vvov,W_vvov,T_vvoo,tau) &
   !$omp private(b,beta,i,a) &
   !$omp default(none)
-  !$omp do collapse(3)
+  !$omp do 
   do beta = 1, nV
     do i = 1, nO
       do b = 1, nV
@@ -464,11 +464,11 @@ subroutine compute_r1_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
   enddo
   !$omp end do nowait
 
-  !$omp do collapse(3)
-  do i = 1, nO
-    do b = 1, nV
-      do a = 1, nV
-        do u = 1, nO
+  !$omp do 
+  do u = 1, nO
+    do i = 1, nO
+      do b = 1, nV
+        do a = 1, nV
           T_vvoo(a,b,i,u) = tau(i,u,a,b)  
         enddo
       enddo
@@ -504,8 +504,8 @@ subroutine compute_r1_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
   !$omp shared(nO,nV,cc_space_v_vooo,W_oovo) &
   !$omp private(u,a,i,j) &
   !$omp default(none)
-  !$omp do collapse(3)
   do u = 1, nO
+    !$omp do 
     do a = 1, nV
       do j = 1, nO
         do i = 1, nO
@@ -513,8 +513,8 @@ subroutine compute_r1_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
         enddo
       enddo
     enddo
+    !$omp end do nowait
   enddo
-  !$omp end do
   !$omp end parallel
 
   call dgemm('T','N', nO, nV, nO*nO*nV, &
@@ -527,9 +527,7 @@ subroutine compute_r1_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
   max_r1 = 0d0
   do a = 1, nV
     do i = 1, nO
-      if (dabs(r1(i,a)) > max_r1) then
-        max_r1 = dabs(r1(i,a))
-      endif
+      max_r1 = max(dabs(r1(i,a)), max_r1)
     enddo
   enddo
 
@@ -657,7 +655,7 @@ subroutine compute_H_vv(nO,nV,t1,t2,tau,H_vv)
   ! H_vv(a,beta) = H_vv(a,beta) - cc_space_w_vvoo(a,b,i,j) * tau(i,j,beta,b)
   ! H_vv(a,beta) = H_vv(a,beta) - cc_space_w_vvoo(a,b,i,j) * tmp_tau(b,i,j,beta)
   
-  !$omp do collapse(3)
+  !$omp do 
   do beta = 1, nV
     do j = 1, nO
       do i = 1, nO
@@ -727,7 +725,7 @@ subroutine compute_H_vo(nO,nV,t1,t2,H_vo)
   ! H_vo(a,i) = H_vo(a,i) + cc_space_w_vvoo(a,b,i,j) * t1(j,b)
   ! H_vo(a,i) = H_vo(a,i) + w(a,i,j,b) * t1(j,b)
 
-  !$omp do collapse(3)
+  !$omp do 
   do b = 1, nV
     do j = 1, nO
       do i = 1, nO
@@ -787,7 +785,7 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
   !$omp shared(nO,nV,r2,cc_space_v_oovv) &
   !$omp private(u,v,gam,beta) &
   !$omp default(none)
-  !$omp do collapse(3)
+  !$omp do 
   do gam = 1, nV
     do beta = 1, nV
       do v = 1, nO
@@ -863,7 +861,7 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
   !$omp shared(nO,nV,t2,X_oovv) &
   !$omp private(u,v,gam,a) &
   !$omp default(none)
-  !$omp do collapse(3)
+  !$omp do 
   do a = 1, nV
     do gam = 1, nV
       do v = 1, nO
@@ -885,7 +883,7 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
   !$omp shared(nO,nV,r2,Y_oovv) &
   !$omp private(u,v,gam,beta) &
   !$omp default(none)
-  !$omp do collapse(3)
+  !$omp do 
   do gam = 1, nV
     do beta = 1, nV
       do v = 1, nO
@@ -921,7 +919,7 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
   !$omp shared(nO,nV,r2,X_oovv) &
   !$omp private(u,v,gam,beta) &
   !$omp default(none)
-  !$omp do collapse(3)
+  !$omp do 
   do gam = 1, nV
     do beta = 1, nV
       do v = 1, nO
@@ -957,7 +955,7 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
   !$omp shared(nO,nV,X_vovv,cc_space_v_ovvv) &
   !$omp private(u,a,gam,beta) &
   !$omp default(none)
-  !$omp do collapse(3)
+  !$omp do 
   do gam = 1, nV
     do beta = 1, nV
       do u = 1, nO
@@ -979,7 +977,7 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
   !$omp shared(nO,nV,r2,Y_oovv) &
   !$omp private(u,v,gam,beta) &
   !$omp default(none)
-  !$omp do collapse(3)
+  !$omp do 
   do gam = 1, nV
     do beta = 1, nV
       do v = 1, nO
@@ -1014,8 +1012,8 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
   !$omp shared(nO,nV,X_vovo,cc_space_v_ovov) &
   !$omp private(u,v,gam,i) &
   !$omp default(none)
-  !$omp do collapse(3)
   do i = 1, nO
+    !$omp do 
     do gam = 1, nV
       do u = 1, nO
         do a = 1, nV
@@ -1023,8 +1021,8 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
         enddo
       enddo
     enddo
+    !$omp end do nowait
   enddo
-  !$omp end do
   !$omp end parallel
 
   call dgemm('N','N',nV*nO*nV,nV,nO, &
@@ -1041,7 +1039,7 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
   !$omp shared(nO,nV,r2,X_oovv) &
   !$omp private(u,v,gam,beta) &
   !$omp default(none)
-  !$omp do collapse(3)
+  !$omp do 
   do gam = 1, nV
     do beta = 1, nV
       do v = 1, nO
@@ -1079,7 +1077,7 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
   !$omp shared(nO,nV,r2,X_oovv) &
   !$omp private(u,v,gam,beta) &
   !$omp default(none)
-  !$omp do collapse(3)
+  !$omp do 
   do gam = 1, nV
     do beta = 1, nV
       do v = 1, nO
@@ -1116,8 +1114,8 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
   !$omp shared(nO,nV,X_vovo,cc_space_v_ovvo) &
   !$omp private(a,v,gam,i) &
   !$omp default(none)
-  !$omp do collapse(3)
   do i = 1, nO
+    !$omp do 
     do gam = 1, nV
       do v = 1, nO
         do a = 1, nV
@@ -1125,8 +1123,8 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
         enddo
       enddo
     enddo
+    !$omp end do nowait
   enddo
-  !$omp end do
   !$omp end parallel
 
   call dgemm('N','N',nO,nO*nV*nO,nV, &
@@ -1143,7 +1141,7 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
   !$omp shared(nO,nV,r2,X_oovv) &
   !$omp private(u,v,gam,beta) &
   !$omp default(none)
-  !$omp do collapse(3)
+  !$omp do 
   do gam = 1, nV
     do beta = 1, nV
       do v = 1, nO
@@ -1182,19 +1180,19 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
   !$omp shared(nO,nV,X_ovvo,Y_voov,K1,J1,t2) &
   !$omp private(u,v,gam,beta,i,a) &
   !$omp default(none)
-  !$omp do collapse(3)
   do i = 1, nO
+    !$omp do 
     do a = 1, nV
       do beta = 1, nV
         do u = 1, nO
-          X_ovvo(u,beta,a,i) = 0.5d0 * (2d0 * J1(u,a,beta,i) - K1(u,a,i,beta))
+          X_ovvo(u,beta,a,i) = (J1(u,a,beta,i) - 0.5d0 * K1(u,a,i,beta))
         enddo
       enddo
     enddo
+    !$omp end do nowait
   enddo
-  !$omp end do nowait
 
-  !$omp do collapse(3)
+  !$omp do 
   do gam = 1, nV
     do v = 1, nO
       do i = 1, nO
@@ -1216,7 +1214,7 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
   !$omp shared(nO,nV,r2,Z_ovov) &
   !$omp private(u,v,gam,beta) &
   !$omp default(none)
-  !$omp do collapse(3)
+  !$omp do 
   do gam = 1, nV
     do beta = 1, nV
       do v = 1, nO
@@ -1252,7 +1250,7 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
   !$omp shared(nO,nV,r2,K1,X_ovov,Y_ovov,t2) &
   !$omp private(u,a,i,beta,gam) &
   !$omp default(none)
-  !$omp do collapse(3)
+  !$omp do 
   do beta = 1, nV
     do u = 1, nO
       do a = 1, nV
@@ -1264,7 +1262,7 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
   enddo
   !$omp end do nowait
 
-  !$omp do collapse(3)
+  !$omp do 
   do gam = 1, nV
     do v = 1, nO
       do a = 1, nV
@@ -1286,7 +1284,7 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
   !$omp shared(nO,nV,r2,Z_ovov) &
   !$omp private(u,v,gam,beta) &
   !$omp default(none)
-  !$omp do collapse(3)
+  !$omp do 
   do gam = 1, nV
     do beta = 1, nV
       do v = 1, nO
@@ -1319,7 +1317,7 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
   !$omp shared(nO,nV,K1,X_ovov,Z_ovov,t2) &
   !$omp private(u,v,gam,beta,i,a) &
   !$omp default(none)
-  !$omp do collapse(3)
+  !$omp do
   do a = 1, nV
     do i = 1, nO
       do gam = 1, nV
@@ -1331,7 +1329,7 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
   enddo
   !$omp end do nowait
 
-  !$omp do collapse(3)
+  !$omp do
   do beta = 1, nV
     do v = 1, nO
       do a = 1, nV
@@ -1353,7 +1351,7 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
   !$omp shared(nO,nV,r2,Z_ovov) &
   !$omp private(u,v,gam,beta) &
   !$omp default(none)
-  !$omp do collapse(3)
+  !$omp do
   do gam = 1, nV
     do beta = 1, nV
       do v = 1, nO
@@ -1373,7 +1371,7 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
   !$omp shared(nO,nV,r2) &
   !$omp private(i,j,a,b) &
   !$omp default(none)
-  !$omp do collapse(3)
+  !$omp do
   do b = 1, nV
     do a = 1, nV
       do j = 1, nO
@@ -1391,9 +1389,7 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
     do a = 1, nV
       do j = 1, nO
         do i = 1, nO
-          if (dabs(r2(i,j,a,b)) > max_r2) then
-            max_r2 = dabs(r2(i,j,a,b))
-          endif
+          max_r2 = max(r2(i,j,a,b), max_r2)
         enddo
       enddo
     enddo
@@ -1448,7 +1444,7 @@ subroutine compute_A1(nO,nV,t1,t2,tau,A1)
   !$omp shared(nO,nV,A1,cc_space_v_oooo,cc_space_v_ovoo,X_vooo) &
   !$omp private(u,v,i,j) &
   !$omp default(none)
-  !$omp do collapse(3)
+  !$omp do collapse(2)
   do j = 1, nO
     do i = 1, nO
       do v = 1, nO
@@ -1462,7 +1458,7 @@ subroutine compute_A1(nO,nV,t1,t2,tau,A1)
 
   ! A1(u,v,i,j) += cc_space_v_ovoo(u,a,i,j) * t1(v,a) &
 
-  !$omp do collapse(3)
+  !$omp do collapse(2)
   do j = 1, nO
     do i = 1, nO
       do u = 1, nO
@@ -1484,7 +1480,7 @@ subroutine compute_A1(nO,nV,t1,t2,tau,A1)
   !$omp shared(nO,nV,A1,Y_oooo) &
   !$omp private(u,v,i,j) &
   !$omp default(none)
-  !$omp do collapse(3)
+  !$omp do collapse(2)
   do j = 1, nO
     do i = 1, nO
       do v = 1, nO
@@ -1553,7 +1549,7 @@ subroutine compute_B1(nO,nV,t1,t2,B1)
   !$omp shared(nO,nV,B1,cc_space_v_vvvv,cc_space_v_vvov,X_vvvo) &
   !$omp private(a,b,beta,gam) &
   !$omp default(none)
-  !$omp do collapse(3)
+  !$omp do 
   do gam = 1, nV
     do beta = 1, nV
       do b = 1, nV
@@ -1564,8 +1560,8 @@ subroutine compute_B1(nO,nV,t1,t2,B1)
     enddo
   enddo
   !$omp end do nowait
-  !$omp do collapse(3)
   do i = 1, nO
+    !$omp do 
     do gam = 1, nV
       do b = 1, nV
         do a = 1, nV
@@ -1573,8 +1569,8 @@ subroutine compute_B1(nO,nV,t1,t2,B1)
         enddo
       enddo
     enddo
+    !$omp end do nowait
   enddo
-  !$omp end do
   !$omp end parallel
   
   ! B1(a,b,beta,gam) -= cc_space_v_vvvo(a,b,beta,i) * t1(i,gam) &
@@ -1594,7 +1590,7 @@ subroutine compute_B1(nO,nV,t1,t2,B1)
   !$omp shared(nV,B1,Y_vvvv) &
   !$omp private(a,b,beta,gam) &
   !$omp default(none)
-  !$omp do collapse(3)
+  !$omp do 
   do gam = 1, nV
     do beta = 1, nV
       do b = 1, nV
@@ -1658,7 +1654,7 @@ subroutine compute_g_occ(nO,nV,t1,t2,H_oo,g_occ)
   enddo
   !$omp end do
   
-  !$omp do collapse(1)
+  !$omp do 
   do i = 1, nO
     do j = 1, nO
       do a = 1, nV
@@ -1720,7 +1716,7 @@ subroutine compute_g_vir(nO,nV,t1,t2,H_vv,g_vir)
   enddo
   !$omp end do
 
-  !$omp do collapse(1)
+  !$omp do 
   do beta = 1, nV
     do i = 1, nO
       do b = 1, nV
@@ -1788,8 +1784,8 @@ subroutine compute_J1(nO,nV,t1,t2,v_ovvo,v_ovoo,v_vvvo,v_vvoo,J1)
   !$omp shared(nO,nV,J1,v_ovvo,v_ovoo,X_ovoo) &
   !$omp private(i,j,a,u,beta) &
   !$omp default(none)
-  !$omp do collapse(3)
   do i = 1, nO
+    !$omp do 
     do beta = 1, nV
       do a = 1, nV
         do u = 1, nO
@@ -1797,10 +1793,10 @@ subroutine compute_J1(nO,nV,t1,t2,v_ovvo,v_ovoo,v_vvvo,v_vvoo,J1)
         enddo
       enddo
     enddo
+    !$omp end do nowait
   enddo
-  !$omp end do nowait
 
-  !$omp do collapse(3)
+  !$omp do collapse(2)
   do j = 1, nO
     do i = 1, nO
       do a = 1, nV
@@ -1822,8 +1818,8 @@ subroutine compute_J1(nO,nV,t1,t2,v_ovvo,v_ovoo,v_vvvo,v_vvoo,J1)
   !$omp shared(nO,nV,J1,Y_ovov) &
   !$omp private(i,beta,a,u) &
   !$omp default(none)
-  !$omp do collapse(3)
   do i = 1, nO
+    !$omp do 
     do beta = 1, nV
       do a = 1, nV
         do u = 1, nO
@@ -1831,8 +1827,8 @@ subroutine compute_J1(nO,nV,t1,t2,v_ovvo,v_ovoo,v_vvvo,v_vvoo,J1)
         enddo
       enddo
     enddo
+    !$omp end do nowait
   enddo
-  !$omp end do
   !$omp end parallel
   deallocate(X_ovoo)
 
@@ -1849,7 +1845,7 @@ subroutine compute_J1(nO,nV,t1,t2,v_ovvo,v_ovoo,v_vvvo,v_vvoo,J1)
   !$omp shared(nO,nV,t2,t1,Y_ovov,X_voov,v_vvoo) &
   !$omp private(i,beta,a,u,b,j) &
   !$omp default(none)
-  !$omp do collapse(3)
+  !$omp do 
   do b = 1, nV
     do j = 1, nO
       do beta = 1, nV
@@ -1861,7 +1857,7 @@ subroutine compute_J1(nO,nV,t1,t2,v_ovvo,v_ovoo,v_vvvo,v_vvoo,J1)
   enddo
   !$omp end do nowait
 
-  !$omp do collapse(3)
+  !$omp do 
   do b = 1, nV
     do j = 1, nO
       do i = 1, nO
@@ -1886,8 +1882,8 @@ subroutine compute_J1(nO,nV,t1,t2,v_ovvo,v_ovoo,v_vvvo,v_vvoo,J1)
   !$omp shared(nO,nV,J1,Z_ovvo,t2,Y_vovo,v_vvoo,X_ovvo) &
   !$omp private(i,beta,a,u,j,b) &
   !$omp default(none)
-  !$omp do collapse(3)
   do i = 1, nO
+    !$omp do 
     do beta = 1, nV
       do a = 1, nV
         do u = 1, nO
@@ -1895,12 +1891,12 @@ subroutine compute_J1(nO,nV,t1,t2,v_ovvo,v_ovoo,v_vvvo,v_vvoo,J1)
         enddo
       enddo
     enddo
+    !$omp end do nowait
   enddo
-  !$omp end do nowait
   
   !+ 0.5d0 * (2d0 * cc_space_v_vvoo(a,b,i,j) - cc_space_v_vvoo(b,a,i,j)) * t2(u,j,beta,b)
-  !$omp do collapse(3)
   do j = 1, nO
+    !$omp do 
     do b = 1, nV
       do i = 1, nO
         do a = 1, nV
@@ -1908,11 +1904,11 @@ subroutine compute_J1(nO,nV,t1,t2,v_ovvo,v_ovoo,v_vvvo,v_vvoo,J1)
         enddo
       enddo
     enddo
+    !$omp end do nowait
   enddo
-  !$omp end do nowait
   
-  !$omp do collapse(3)
   do j = 1, nO
+    !$omp do 
     do b = 1, nV
       do beta = 1, nV
         do u = 1, nO
@@ -1920,8 +1916,8 @@ subroutine compute_J1(nO,nV,t1,t2,v_ovvo,v_ovoo,v_vvvo,v_vvoo,J1)
         enddo
       enddo
     enddo
+    !$omp end do nowait
   enddo
-  !$omp end do
   !$omp end parallel
   
   call dgemm('N','T',nO*nV,nV*nO,nV*nO, &
@@ -1933,8 +1929,8 @@ subroutine compute_J1(nO,nV,t1,t2,v_ovvo,v_ovoo,v_vvvo,v_vvoo,J1)
   !$omp shared(nO,nV,J1,Z_ovvo) &
   !$omp private(i,beta,a,u) &
   !$omp default(none)
-  !$omp do collapse(3)
   do i = 1, nO
+    !$omp do
     do beta = 1, nV
       do a = 1, nV
         do u = 1, nO
@@ -1942,8 +1938,8 @@ subroutine compute_J1(nO,nV,t1,t2,v_ovvo,v_ovoo,v_vvvo,v_vvoo,J1)
         enddo
       enddo
     enddo
+    !$omp end do nowait
   enddo
-  !$omp end do
   !$omp end parallel
 
   deallocate(X_ovvo,Z_ovvo,Y_ovov)  
@@ -2003,7 +1999,7 @@ subroutine compute_K1(nO,nV,t1,t2,v_ovoo,v_vvoo,v_ovov,v_vvov,K1)
   !$omp shared(nO,nV,K1,X,Y,v_vvoo,v_ovov,t1,t2) &
   !$omp private(i,beta,a,u,j,b) &
   !$omp default(none)
-  !$omp do collapse(3)
+  !$omp do 
   do beta = 1, nV
     do i = 1, nO
       do a = 1, nV
@@ -2015,8 +2011,8 @@ subroutine compute_K1(nO,nV,t1,t2,v_ovoo,v_vvoo,v_ovov,v_vvov,K1)
   enddo
   !$omp end do nowait
 
-  !$omp do collapse(3)
   do i = 1, nO
+    !$omp do
     do a = 1, nV
       do j = 1, nO
         do b = 1, nV
@@ -2024,11 +2020,11 @@ subroutine compute_K1(nO,nV,t1,t2,v_ovoo,v_vvoo,v_ovov,v_vvov,K1)
         enddo
       enddo
     enddo
+    !$omp end do nowait
   enddo
-  !$omp end do nowait
 
-  !$omp do collapse(3)
   do j = 1, nO
+    !$omp do
     do b = 1, nV
       do beta = 1, nV
         do u = 1, nO
@@ -2036,8 +2032,8 @@ subroutine compute_K1(nO,nV,t1,t2,v_ovoo,v_vvoo,v_ovov,v_vvov,K1)
         enddo
       enddo
     enddo
+    !$omp end do
   enddo
-  !$omp end do
   !$omp end parallel
 
   call dgemm('N','N',nO*nV*nO,nV,nO, &
@@ -2060,7 +2056,7 @@ subroutine compute_K1(nO,nV,t1,t2,v_ovoo,v_vvoo,v_ovov,v_vvov,K1)
   !$omp shared(nO,nV,K1,Z) &
   !$omp private(i,beta,a,u) &
   !$omp default(none)
-  !$omp do collapse(3)
+  !$omp do
    do beta = 1, nV
     do i = 1, nO
       do a = 1, nV
diff --git a/src/ccsd/ccsd_t_space_orb_abc.irp.f b/src/ccsd/ccsd_t_space_orb_abc.irp.f
index 462d4adf..5cf27568 100644
--- a/src/ccsd/ccsd_t_space_orb_abc.irp.f
+++ b/src/ccsd/ccsd_t_space_orb_abc.irp.f
@@ -36,10 +36,10 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
   !v_vvvo(b,a,d,i) * t2(k,j,c,d) &
   !X_vovv(d,i,b,a,i) * T_voov(d,j,c,k)
 
-  !$OMP DO collapse(3)
-  do i = 1, nO
-    do a = 1, nV
-      do b = 1, nV
+  !$OMP DO 
+  do a = 1, nV
+    do b = 1, nV
+      do i = 1, nO
         do d = 1, nV
           X_vovv(d,i,b,a) = v_vvvo(b,a,d,i)
         enddo
@@ -48,10 +48,10 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
   enddo
   !$OMP END DO nowait
 
-  !$OMP DO collapse(3)
-  do j = 1, nO
-    do k = 1, nO
-      do c = 1, nV
+  !$OMP DO 
+  do c = 1, nV
+    do j = 1, nO
+      do k = 1, nO
         do d = 1, nV
           T_voov(d,k,j,c) = t2(k,j,c,d)
         enddo
@@ -63,7 +63,7 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
   !v_vooo(c,j,k,l) * t2(i,l,a,b) &
   !X_ooov(l,j,k,c) * T_oovv(l,i,a,b) &
 
-  !$OMP DO collapse(3)
+  !$OMP DO 
   do c = 1, nV
     do k = 1, nO
       do j = 1, nO
@@ -75,10 +75,10 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
   enddo
   !$OMP END DO nowait
 
-  !$OMP DO collapse(3)
-  do i = 1, nO
-    do b = 1, nV
-      do a = 1, nV
+  !$OMP DO
+  do b = 1, nV
+    do a = 1, nV
+      do i = 1, nO
         do l = 1, nO
           T_oovv(l,i,a,b) = t2(i,l,a,b)
         enddo
@@ -89,11 +89,11 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
 
   !X_oovv(j,k,b,c) * T1_vo(a,i) &
 
-  !$OMP DO collapse(3)
+  !$OMP DO
   do c = 1, nV
     do b = 1, nV
-      do j = 1, nO
-        do k = 1, nO
+      do k = 1, nO
+        do j = 1, nO
           X_oovv(j,k,b,c) = v_vvoo(b,c,j,k)
         enddo
       enddo
@@ -117,8 +117,8 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
   e = 0d0
   !$OMP DO SCHEDULE(dynamic)
   do a = 1, nV
-    do b = 1, a-1
-      do c = 1, b-1
+    do b = a+1, nV
+      do c = b+1, nV
         delta_abc = f_v(a) + f_v(b) + f_v(c)
         call form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc,W_cba,W_bca,W_cab,W_bac,W_acb)
         call form_v_abc(nO,nV,a,b,c,t1,X_oovv,W_abc,V_abc,W_cba,V_cba,W_bca,V_bca,W_cab,V_cab,W_bac,V_bac,W_acb,V_acb)
diff --git a/src/utils_cc/update_t.irp.f b/src/utils_cc/update_t.irp.f
index dbd4f4bd..0cf8626c 100644
--- a/src/utils_cc/update_t.irp.f
+++ b/src/utils_cc/update_t.irp.f
@@ -22,7 +22,7 @@ subroutine update_t1(nO,nV,f_o,f_v,r1,t1)
   !$OMP SHARED(nO,nV,t1,r1,cc_level_shift,f_o,f_v) &
   !$OMP PRIVATE(i,a) &
   !$OMP DEFAULT(NONE)
-  !$OMP DO collapse(1)
+  !$OMP DO 
   do a = 1, nV
     do i = 1, nO
       t1(i,a) = t1(i,a) - r1(i,a) / (f_o(i) - f_v(a) - cc_level_shift)
@@ -57,7 +57,7 @@ subroutine update_t2(nO,nV,f_o,f_v,r2,t2)
   !$OMP SHARED(nO,nV,t2,r2,cc_level_shift,f_o,f_v) &
   !$OMP PRIVATE(i,j,a,b) &
   !$OMP DEFAULT(NONE)
-  !$OMP DO collapse(3)
+  !$OMP DO 
   do b = 1, nV
     do a = 1, nV
       do j = 1, nO

From 5b427641a66047513227fc1ed9912f8784a17630 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Mon, 15 May 2023 19:46:06 +0200
Subject: [PATCH 27/27] Inlined multiply_poly

---
 src/ao_two_e_ints/two_e_integrals.irp.f | 232 +++++++++++++++++++++---
 src/utils/integration.irp.f             | 129 +++++++++++--
 2 files changed, 317 insertions(+), 44 deletions(-)

diff --git a/src/ao_two_e_ints/two_e_integrals.irp.f b/src/ao_two_e_ints/two_e_integrals.irp.f
index 83fbadfd..4c3c6190 100644
--- a/src/ao_two_e_ints/two_e_integrals.irp.f
+++ b/src/ao_two_e_ints/two_e_integrals.irp.f
@@ -563,8 +563,20 @@ double precision function general_primitive_integral(dim,            &
     d_poly(i)=0.d0
   enddo
 
-  !DIR$ FORCEINLINE
-  call multiply_poly(Ix_pol,n_Ix,Iy_pol,n_Iy,d_poly,n_pt_tmp)
+!  call multiply_poly(Ix_pol,n_Ix,Iy_pol,n_Iy,d_poly,n_pt_tmp)
+  integer :: ib, ic
+  if (ior(n_Ix,n_Iy) >= 0) then
+    do ib=0,n_Ix
+      do ic = 0,n_Iy
+        d_poly(ib+ic) = d_poly(ib+ic) + Iy_pol(ic) * Ix_pol(ib)
+      enddo
+    enddo
+
+    do n_pt_tmp = n_Ix+n_Iy, 0, -1
+      if (d_poly(n_pt_tmp) /= 0.d0) exit
+    enddo
+  endif
+
   if (n_pt_tmp == -1) then
     return
   endif
@@ -573,8 +585,21 @@ double precision function general_primitive_integral(dim,            &
     d1(i)=0.d0
   enddo
 
-  !DIR$ FORCEINLINE
-  call multiply_poly(d_poly ,n_pt_tmp ,Iz_pol,n_Iz,d1,n_pt_out)
+!  call multiply_poly(d_poly ,n_pt_tmp ,Iz_pol,n_Iz,d1,n_pt_out)
+  if (ior(n_pt_tmp,n_Iz) >= 0) then
+    ! Bottleneck here
+    do ib=0,n_pt_tmp
+      do ic = 0,n_Iz
+        d1(ib+ic) = d1(ib+ic) + Iz_pol(ic) * d_poly(ib)
+      enddo
+    enddo
+
+    do n_pt_out = n_pt_tmp+n_Iz, 0, -1
+      if (d1(n_pt_out) /= 0.d0) exit
+    enddo
+  endif
+
+
   double precision               :: rint_sum
   accu = accu + rint_sum(n_pt_out,const,d1)
 
@@ -921,8 +946,20 @@ recursive subroutine I_x1_pol_mult_recurs(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt
     X(ix) *= dble(a-1)
   enddo
 
-  !DIR$ FORCEINLINE
-  call multiply_poly(X,nx,B_10,2,d,nd)
+!  !DIR$ FORCEINLINE
+!  call multiply_poly(X,nx,B_10,2,d,nd)
+  if (nx >= 0) then
+    integer :: ib
+    do ib=0,nx
+      d(ib  ) = d(ib  ) + B_10(0) * X(ib)
+      d(ib+1) = d(ib+1) + B_10(1) * X(ib)
+      d(ib+2) = d(ib+2) + B_10(2) * X(ib)
+    enddo
+
+    do nd = nx+2,0,-1
+      if (d(nd) /= 0.d0) exit
+    enddo
+  endif
 
   nx = nd
   !DIR$ LOOP COUNT(8)
@@ -943,8 +980,19 @@ recursive subroutine I_x1_pol_mult_recurs(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt
         X(ix) *= c
       enddo
     endif
-    !DIR$ FORCEINLINE
-    call multiply_poly(X,nx,B_00,2,d,nd)
+!    !DIR$ FORCEINLINE
+!    call multiply_poly(X,nx,B_00,2,d,nd)
+    if (nx >= 0) then
+       do ib=0,nx
+           d(ib  ) = d(ib  ) + B_00(0) * X(ib)
+           d(ib+1) = d(ib+1) + B_00(1) * X(ib)
+           d(ib+2) = d(ib+2) + B_00(2) * X(ib)
+       enddo
+
+       do nd = nx+2,0,-1
+         if (d(nd) /= 0.d0) exit
+       enddo
+    endif
   endif
 
   ny=0
@@ -961,9 +1009,19 @@ recursive subroutine I_x1_pol_mult_recurs(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt
     call I_x1_pol_mult_recurs(a-1,c,B_10,B_01,B_00,C_00,D_00,Y,ny,n_pt_in)
   endif
 
-  !DIR$ FORCEINLINE
-  call multiply_poly(Y,ny,C_00,2,d,nd)
+!  !DIR$ FORCEINLINE
+!  call multiply_poly(Y,ny,C_00,2,d,nd)
+   if (ny >= 0) then
+     do ib=0,ny
+         d(ib  ) = d(ib  ) + C_00(0) * Y(ib)
+         d(ib+1) = d(ib+1) + C_00(1) * Y(ib)
+         d(ib+2) = d(ib+2) + C_00(2) * Y(ib)
+     enddo
 
+   do nd = ny+2,0,-1
+     if (d(nd) /= 0.d0) exit
+   enddo
+  endif
 end
 
 recursive subroutine I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
@@ -1001,8 +1059,20 @@ recursive subroutine I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
     enddo
   endif
 
-  !DIR$ FORCEINLINE
-  call multiply_poly(X,nx,B_00,2,d,nd)
+!  !DIR$ FORCEINLINE
+!  call multiply_poly(X,nx,B_00,2,d,nd)
+  if (nx >= 0) then
+    integer                        :: ib
+    do ib=0,nx
+      d(ib  ) = d(ib  ) + B_00(0) * X(ib)
+      d(ib+1) = d(ib+1) + B_00(1) * X(ib)
+      d(ib+2) = d(ib+2) + B_00(2) * X(ib)
+    enddo
+
+    do nd = nx+2,0,-1
+      if (d(nd) /= 0.d0) exit
+    enddo
+  endif
 
   ny=0
 
@@ -1012,8 +1082,19 @@ recursive subroutine I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
   enddo
   call I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,Y,ny,n_pt_in)
 
-  !DIR$ FORCEINLINE
-  call multiply_poly(Y,ny,C_00,2,d,nd)
+!  !DIR$ FORCEINLINE
+!  call multiply_poly(Y,ny,C_00,2,d,nd)
+  if (ny >= 0) then
+    do ib=0,ny
+      d(ib  ) = d(ib  ) + C_00(0) * Y(ib)
+      d(ib+1) = d(ib+1) + C_00(1) * Y(ib)
+      d(ib+2) = d(ib+2) + C_00(2) * Y(ib)
+    enddo
+
+    do nd = ny+2,0,-1
+      if (d(nd) /= 0.d0) exit
+    enddo
+  endif
 
 end
 
@@ -1040,8 +1121,20 @@ recursive subroutine I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
   nx = 0
   call I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,X,nx,n_pt_in)
 
-  !DIR$ FORCEINLINE
-  call multiply_poly(X,nx,B_10,2,d,nd)
+!  !DIR$ FORCEINLINE
+!  call multiply_poly(X,nx,B_10,2,d,nd)
+  if (nx >= 0) then
+    integer :: ib
+    do ib=0,nx
+      d(ib  ) = d(ib  ) + B_10(0) * X(ib)
+      d(ib+1) = d(ib+1) + B_10(1) * X(ib)
+      d(ib+2) = d(ib+2) + B_10(2) * X(ib)
+    enddo
+
+    do nd = nx+2,0,-1
+      if (d(nd) /= 0.d0) exit
+    enddo
+  endif
 
   nx = nd
   !DIR$ LOOP COUNT(8)
@@ -1059,8 +1152,19 @@ recursive subroutine I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
     enddo
   endif
 
-  !DIR$ FORCEINLINE
-  call multiply_poly(X,nx,B_00,2,d,nd)
+!  !DIR$ FORCEINLINE
+!  call multiply_poly(X,nx,B_00,2,d,nd)
+  if (nx >= 0) then
+    do ib=0,nx
+      d(ib  ) = d(ib  ) + B_00(0) * X(ib)
+      d(ib+1) = d(ib+1) + B_00(1) * X(ib)
+      d(ib+2) = d(ib+2) + B_00(2) * X(ib)
+    enddo
+
+    do nd = nx+2,0,-1
+      if (d(nd) /= 0.d0) exit
+    enddo
+  endif
 
   ny=0
   !DIR$ LOOP COUNT(8)
@@ -1070,9 +1174,19 @@ recursive subroutine I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
   !DIR$ FORCEINLINE
   call I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,Y,ny,n_pt_in)
 
-  !DIR$ FORCEINLINE
-  call multiply_poly(Y,ny,C_00,2,d,nd)
+!  !DIR$ FORCEINLINE
+!  call multiply_poly(Y,ny,C_00,2,d,nd)
+  if (ny >= 0) then
+    do ib=0,ny
+        d(ib  ) = d(ib  ) + C_00(0) * Y(ib)
+        d(ib+1) = d(ib+1) + C_00(1) * Y(ib)
+        d(ib+2) = d(ib+2) + C_00(2) * Y(ib)
+    enddo
 
+    do nd = ny+2,0,-1
+      if (d(nd) /= 0.d0) exit
+    enddo
+  endif
 end
 
 recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim)
@@ -1119,8 +1233,21 @@ recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim)
       Y(1) = D_00(1)
       Y(2) = D_00(2)
 
-      !DIR$ FORCEINLINE
-      call multiply_poly(Y,ny,D_00,2,d,nd)
+!      !DIR$ FORCEINLINE
+!      call multiply_poly(Y,ny,D_00,2,d,nd)
+      if (ny >= 0) then
+        integer :: ib
+        do ib=0,ny
+            d(ib  ) = d(ib  ) + D_00(0) * Y(ib)
+            d(ib+1) = d(ib+1) + D_00(1) * Y(ib)
+            d(ib+2) = d(ib+2) + D_00(2) * Y(ib)
+        enddo
+
+        do nd = ny+2,0,-1
+          if (d(nd) /= 0.d0) exit
+        enddo
+      endif
+
       return
 
       case default
@@ -1137,8 +1264,19 @@ recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim)
         X(ix) *= dble(c-1)
       enddo
 
-      !DIR$ FORCEINLINE
-      call multiply_poly(X,nx,B_01,2,d,nd)
+!      !DIR$ FORCEINLINE
+!      call multiply_poly(X,nx,B_01,2,d,nd)
+      if (nx >= 0) then
+        do ib=0,nx
+          d(ib  ) = d(ib  ) + B_01(0) * X(ib)
+          d(ib+1) = d(ib+1) + B_01(1) * X(ib)
+          d(ib+2) = d(ib+2) + B_01(2) * X(ib)
+        enddo
+
+        do nd = nx+2,0,-1
+          if (d(nd) /= 0.d0) exit
+        enddo
+      endif
 
       ny = 0
       !DIR$ LOOP COUNT(6)
@@ -1147,8 +1285,19 @@ recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim)
       enddo
       call I_x2_pol_mult(c-1,B_10,B_01,B_00,C_00,D_00,Y,ny,dim)
 
-      !DIR$ FORCEINLINE
-      call multiply_poly(Y,ny,D_00,2,d,nd)
+!      !DIR$ FORCEINLINE
+!      call multiply_poly(Y,ny,D_00,2,d,nd)
+      if (ny >= 0) then
+        do ib=0,ny
+            d(ib  ) = d(ib  ) + D_00(0) * Y(ib)
+            d(ib+1) = d(ib+1) + D_00(1) * Y(ib)
+            d(ib+2) = d(ib+2) + D_00(2) * Y(ib)
+        enddo
+
+        do nd = ny+2,0,-1
+          if (d(nd) /= 0.d0) exit
+        enddo
+      endif
 
   end select
 end
@@ -1206,3 +1355,34 @@ subroutine compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value)
   enddo
 
 end
+
+
+subroutine multiply_poly_local(b,nb,c,nc,d,nd)
+  implicit none
+  BEGIN_DOC
+  ! Multiply two polynomials
+  ! D(t) += B(t)*C(t)
+  END_DOC
+
+  integer, intent(in)            :: nb, nc
+  integer, intent(out)           :: nd
+  double precision, intent(in)   :: b(0:nb), c(0:nc)
+  double precision, intent(inout) :: d(0:nb+nc)
+
+  integer                        :: ndtmp
+  integer                        :: ib, ic, id, k
+  if(ior(nc,nb) < 0) return !False if nc>=0 and nb>=0
+
+  do ib=0,nb
+    do ic = 0,nc
+      d(ib+ic) = d(ib+ic) + c(ic) * b(ib)
+    enddo
+  enddo
+
+  do nd = nb+nc,0,-1
+    if (d(nd) /= 0.d0) exit
+  enddo
+
+end
+
+
diff --git a/src/utils/integration.irp.f b/src/utils/integration.irp.f
index 15d79622..c8a36775 100644
--- a/src/utils/integration.irp.f
+++ b/src/utils/integration.irp.f
@@ -428,6 +428,112 @@ end subroutine
 
 
 
+subroutine multiply_poly_0c(b,c,nc,d,nd)
+  implicit none
+  BEGIN_DOC
+  ! Multiply two polynomials
+  ! D(t) += B(t)*C(t)
+  END_DOC
+
+  integer, intent(in)            :: nc
+  integer, intent(out)           :: nd
+  double precision, intent(in)   :: b(0:0), c(0:nc)
+  double precision, intent(inout) :: d(0:0+nc)
+
+  integer                        :: ic
+
+  do ic = 0,nc
+    d(ic) = d(ic) + c(ic) * b(0)
+  enddo
+
+  do nd = nc,0,-1
+    if (d(nd) /= 0.d0) exit
+  enddo
+
+end
+
+subroutine multiply_poly_1c(b,c,nc,d,nd)
+  implicit none
+  BEGIN_DOC
+  ! Multiply two polynomials
+  ! D(t) += B(t)*C(t)
+  END_DOC
+
+  integer, intent(in)            :: nc
+  integer, intent(out)           :: nd
+  double precision, intent(in)   :: b(0:1), c(0:nc)
+  double precision, intent(inout) :: d(0:1+nc)
+
+  integer                        :: ic, id
+  if(nc < 0) return
+
+  do ic = 0,nc
+    d(  ic) = d(  ic) + c(ic) * b(0)
+    d(1+ic) = d(1+ic) + c(ic) * b(1)
+  enddo
+
+  do nd = nc+1,0,-1
+    if (d(nd) /= 0.d0) exit
+  enddo
+
+end
+
+
+subroutine multiply_poly_2c(b,c,nc,d,nd)
+  implicit none
+  BEGIN_DOC
+  ! Multiply two polynomials
+  ! D(t) += B(t)*C(t)
+  END_DOC
+
+  integer, intent(in)            :: nc
+  integer, intent(out)           :: nd
+  double precision, intent(in)   :: b(0:2), c(0:nc)
+  double precision, intent(inout) :: d(0:2+nc)
+
+  integer                        :: ic, id, k
+  if (nc <0) return
+
+  do ic = 0,nc
+    d(  ic) = d(  ic) + c(ic) * b(0)
+    d(1+ic) = d(1+ic) + c(ic) * b(1)
+    d(2+ic) = d(2+ic) + c(ic) * b(2)
+  enddo
+
+  do nd = nc+2,0,-1
+    if (d(nd) /= 0.d0) exit
+  enddo
+
+end
+
+subroutine multiply_poly_3c(b,c,nc,d,nd)
+  implicit none
+  BEGIN_DOC
+  ! Multiply two polynomials
+  ! D(t) += B(t)*C(t)
+  END_DOC
+
+  integer, intent(in)            :: nc
+  integer, intent(out)           :: nd
+  double precision, intent(in)   :: b(0:3), c(0:nc)
+  double precision, intent(inout) :: d(0:3+nc)
+
+  integer                        :: ic, id
+  if (nc <0) return
+
+  do ic = 1,nc
+    d(  ic) = d(1+ic) + c(ic) * b(0)
+    d(1+ic) = d(1+ic) + c(ic) * b(1)
+    d(2+ic) = d(1+ic) + c(ic) * b(2)
+    d(3+ic) = d(1+ic) + c(ic) * b(3)
+  enddo
+
+  do nd = nc+3,0,-1
+    if (d(nd) /= 0.d0) exit
+  enddo
+
+end
+
 
 
 subroutine multiply_poly(b,nb,c,nc,d,nd)
@@ -444,29 +550,16 @@ subroutine multiply_poly(b,nb,c,nc,d,nd)
 
   integer                        :: ndtmp
   integer                        :: ib, ic, id, k
-  if(ior(nc,nb) >= 0) then ! True if nc>=0 and nb>=0
-    continue
-  else
-    return
-  endif
-  ndtmp = nb+nc
+  if(ior(nc,nb) < 0) return !False if nc>=0 and nb>=0
 
-  do ic = 0,nc
-    d(ic) = d(ic) + c(ic) * b(0)
-  enddo
-
-  do ib=1,nb
-    d(ib) = d(ib) + c(0) * b(ib)
-    do ic = 1,nc
+  do ib=0,nb
+    do ic = 0,nc
       d(ib+ic) = d(ib+ic) + c(ic) * b(ib)
     enddo
   enddo
 
-  do nd = ndtmp,0,-1
-    if (d(nd) == 0.d0) then
-      cycle
-    endif
-    exit
+  do nd = nb+nc,0,-1
+    if (d(nd) /= 0.d0) exit
   enddo
 
 end