Merge pull request #285 from AbdAmmar/dev-stable-tc-scf

Dev stable tc scf

.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: |

.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

bin/qp_test

@@ -46,7 +46,7 @@ def main(arguments):
                 append_bats(dirname, filenames)
     else:
         for (dirname, _, filenames) in os.walk(os.getcwd(), followlinks=False):
-            if "IRPF90_temp" not in dirname:
+            if "IRPF90_temp" not in dirname and "external" not in dirname:
                 append_bats(dirname, filenames)
     l_bats = [y for _, y in sorted(l_bats)]
 
@@ -67,6 +67,7 @@ def main(arguments):
             os.system(test+" python3 bats_to_sh.py "+bats_file+
                                     "| bash")
         else:
+#           print(" ".join(["bats", "--verbose-run", "--trace", bats_file]))
             subprocess.check_call(["bats", "--verbose-run", "--trace", bats_file], env=os.environ)
 
 

configure

@@ -9,6 +9,8 @@ echo "QP_ROOT="$QP_ROOT
 unset CC
 unset CCXX
 
+TREXIO_VERSION=2.3.2
+
 # 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."

data/basis/none

@@ -0,0 +1,5 @@
+$DATA
+
+HYDROGEN
+
+$END

etc/qp.rc

@@ -110,6 +110,11 @@ function qp()
       unset COMMAND
       ;;
 
+    "test")
+      shift
+      qp_test $@
+      ;;
+
     *)
       which "qp_$1" &> /dev/null
       if [[ $? -eq 0 ]] ; then
@@ -183,7 +188,7 @@ _qp_Complete()
             ;;
         esac;;
       set_file)
-        COMPREPLY=( $(compgen -W "$(for i in * ; do [[ -f ${i}/ezfio/.version ]] && echo $i ; 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)
@@ -215,10 +220,15 @@ _qp_Complete()
             return 0
             ;;
         esac;;
+      test)
+        COMPREPLY=( $(compgen -W "-v -a " -- $cur ) )
+        return 0
+        ;;
       *)
         COMPREPLY=( $(compgen -W 'plugins set_file \
                                    unset_file man \
                                    create_ezfio \
+                                   test \
                                    convert_output_to_ezfio \
                                    -h update' -- $cur ) )
 

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)
   ;;
 
 

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
 
 

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")

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

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. ],

scripts/qp_extract_cipsi_data.py

@@ -1,57 +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)
-

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)
+
+
+

src/ao_basis/aos_in_r.irp.f

@@ -12,21 +12,21 @@ double precision function ao_value(i,r)
  integer :: power_ao(3)
  double precision :: accu,dx,dy,dz,r2
  num_ao = ao_nucl(i)
-! power_ao(1:3)= ao_power(i,1:3)
-! center_ao(1:3) = nucl_coord(num_ao,1:3)
-! dx = (r(1) - center_ao(1))
-! dy = (r(2) - center_ao(2))
-! dz = (r(3) - center_ao(3))
-! r2 = dx*dx + dy*dy + dz*dz
-! dx = dx**power_ao(1)
-! dy = dy**power_ao(2)
-! dz = dz**power_ao(3)
+ power_ao(1:3)= ao_power(i,1:3)
+ center_ao(1:3) = nucl_coord(num_ao,1:3)
+ dx = (r(1) - center_ao(1))
+ dy = (r(2) - center_ao(2))
+ dz = (r(3) - center_ao(3))
+ r2 = dx*dx + dy*dy + dz*dz
+ dx = dx**power_ao(1)
+ dy = dy**power_ao(2)
+ dz = dz**power_ao(3)
 
  accu = 0.d0
-! do m=1,ao_prim_num(i)
-!   beta = ao_expo_ordered_transp(m,i)
-!   accu += ao_coef_normalized_ordered_transp(m,i) * dexp(-beta*r2)
-! enddo
+ do m=1,ao_prim_num(i)
+   beta = ao_expo_ordered_transp(m,i)
+   accu += ao_coef_normalized_ordered_transp(m,i) * dexp(-beta*r2)
+ enddo
  ao_value = accu * dx * dy * dz
 
 end

src/ao_many_one_e_ints/listj1b.irp.f

@@ -7,17 +7,17 @@ BEGIN_PROVIDER [integer, List_all_comb_b2_size]
 
   PROVIDE j1b_type
 
-  if(j1b_type .eq. 3) then
+  if((j1b_type .eq. 3) .or. (j1b_type .eq. 103)) then
 
     List_all_comb_b2_size = 2**nucl_num
 
-  elseif(j1b_type .eq. 4) then
+  elseif((j1b_type .eq. 4) .or. (j1b_type .eq. 104)) then
 
     List_all_comb_b2_size = nucl_num + 1
 
   else 
 
-    print *, 'j1b_type = ', j1b_pen, 'is not implemented'
+    print *, 'j1b_type = ', j1b_type, 'is not implemented'
     stop
 
   endif
@@ -67,7 +67,7 @@ END_PROVIDER
   List_all_comb_b2_expo = 0.d0
   List_all_comb_b2_cent = 0.d0
 
-  if(j1b_type .eq. 3) then
+  if((j1b_type .eq. 3) .or. (j1b_type .eq. 103)) then
 
     do i = 1, List_all_comb_b2_size
 
@@ -121,7 +121,7 @@ END_PROVIDER
       List_all_comb_b2_coef(i) = (-1.d0)**dble(phase) * dexp(-List_all_comb_b2_coef(i))
     enddo
 
-  elseif(j1b_type .eq. 4) then
+  elseif((j1b_type .eq. 4) .or. (j1b_type .eq. 104)) then
 
     List_all_comb_b2_coef(    1) = 1.d0
     List_all_comb_b2_expo(    1) = 0.d0
@@ -136,7 +136,7 @@ END_PROVIDER
 
   else
 
-    print *, 'j1b_type = ', j1b_pen, 'is not implemented'
+    print *, 'j1b_type = ', j1b_type, 'is not implemented'
     stop
 
   endif
@@ -156,18 +156,18 @@ BEGIN_PROVIDER [ integer, List_all_comb_b3_size]
   implicit none
   double precision :: tmp
 
-  if(j1b_type .eq. 3) then
+  if((j1b_type .eq. 3) .or. (j1b_type .eq. 103)) then
 
     List_all_comb_b3_size = 3**nucl_num
 
-  elseif(j1b_type .eq. 4) then
+  elseif((j1b_type .eq. 4) .or. (j1b_type .eq. 104)) then
 
     tmp                   = 0.5d0 * dble(nucl_num) * (dble(nucl_num) + 3.d0)
     List_all_comb_b3_size = int(tmp) + 1
 
   else
 
-    print *, 'j1b_type = ', j1b_pen, 'is not implemented'
+    print *, 'j1b_type = ', j1b_type, 'is not implemented'
     stop
 
   endif
@@ -230,7 +230,7 @@ END_PROVIDER
   List_all_comb_b3_expo = 0.d0
   List_all_comb_b3_cent = 0.d0
 
-  if(j1b_type .eq. 3) then
+  if((j1b_type .eq. 3) .or. (j1b_type .eq. 103)) then
 
     do i = 1, List_all_comb_b3_size
 
@@ -287,7 +287,7 @@ END_PROVIDER
       List_all_comb_b3_coef(i) = (-1.d0)**dble(phase) * facto * dexp(-List_all_comb_b3_coef(i))
     enddo
 
-  elseif(j1b_type .eq. 4) then
+  elseif((j1b_type .eq. 4) .or. (j1b_type .eq. 104)) then
 
     ii = 1
     List_all_comb_b3_coef(    ii) = 1.d0
@@ -347,7 +347,7 @@ END_PROVIDER
 
   else
 
-    print *, 'j1b_type = ', j1b_pen, 'is not implemented'
+    print *, 'j1b_type = ', j1b_type, 'is not implemented'
     stop
 
   endif

src/ao_one_e_ints/NEED

@@ -1,2 +1,3 @@
 ao_basis
 pseudo
+cosgtos_ao_int

src/ao_one_e_ints/ao_overlap.irp.f

@@ -1,75 +1,99 @@
- BEGIN_PROVIDER [ double precision, ao_overlap,(ao_num,ao_num) ]
-&BEGIN_PROVIDER [ double precision, ao_overlap_x,(ao_num,ao_num) ]
-&BEGIN_PROVIDER [ double precision, ao_overlap_y,(ao_num,ao_num) ]
-&BEGIN_PROVIDER [ double precision, ao_overlap_z,(ao_num,ao_num) ]
-  implicit none
+
+! ---
+
+ BEGIN_PROVIDER [ double precision, ao_overlap  , (ao_num, ao_num) ]
+&BEGIN_PROVIDER [ double precision, ao_overlap_x, (ao_num, ao_num) ]
+&BEGIN_PROVIDER [ double precision, ao_overlap_y, (ao_num, ao_num) ]
+&BEGIN_PROVIDER [ double precision, ao_overlap_z, (ao_num, ao_num) ]
+
   BEGIN_DOC
-! Overlap between atomic basis functions:
-!
-! :math:`\int \chi_i(r) \chi_j(r) dr`
+  ! Overlap between atomic basis functions:
+  !
+  ! :math:`\int \chi_i(r) \chi_j(r) dr`
   END_DOC
-  integer :: i,j,n,l
-  double precision :: f
-  integer :: dim1
+
+  implicit none
+  integer          :: i, j, n, l, dim1, power_A(3), power_B(3)
   double precision :: overlap, overlap_x, overlap_y, overlap_z
   double precision :: alpha, beta, c
   double precision :: A_center(3), B_center(3)
-  integer :: power_A(3), power_B(3)
-  ao_overlap = 0.d0
+
+  ao_overlap   = 0.d0
   ao_overlap_x = 0.d0
   ao_overlap_y = 0.d0
   ao_overlap_z = 0.d0
-  if (read_ao_integrals_overlap) then
-     call ezfio_get_ao_one_e_ints_ao_integrals_overlap(ao_overlap(1:ao_num, 1:ao_num))
-     print *,  'AO overlap integrals read from disk'
+
+  if(read_ao_integrals_overlap) then
+
+    call ezfio_get_ao_one_e_ints_ao_integrals_overlap(ao_overlap(1:ao_num, 1:ao_num))
+    print *,  'AO overlap integrals read from disk'
+
   else
 
-    dim1=100
-    !$OMP PARALLEL DO SCHEDULE(GUIDED) &
-    !$OMP DEFAULT(NONE) &
-    !$OMP PRIVATE(A_center,B_center,power_A,power_B,&
-    !$OMP  overlap_x,overlap_y, overlap_z, overlap, &
-    !$OMP  alpha, beta,i,j,c) &
-    !$OMP SHARED(nucl_coord,ao_power,ao_prim_num, &
-    !$OMP  ao_overlap_x,ao_overlap_y,ao_overlap_z,ao_overlap,ao_num,ao_coef_normalized_ordered_transp,ao_nucl, &
-    !$OMP  ao_expo_ordered_transp,dim1)
-    do j=1,ao_num
-    A_center(1) = nucl_coord( ao_nucl(j), 1 )
-    A_center(2) = nucl_coord( ao_nucl(j), 2 )
-    A_center(3) = nucl_coord( ao_nucl(j), 3 )
-    power_A(1)  = ao_power( j, 1 )
-    power_A(2)  = ao_power( j, 2 )
-    power_A(3)  = ao_power( j, 3 )
-    do i= 1,ao_num
-      B_center(1) = nucl_coord( ao_nucl(i), 1 )
-      B_center(2) = nucl_coord( ao_nucl(i), 2 )
-      B_center(3) = nucl_coord( ao_nucl(i), 3 )
-      power_B(1)  = ao_power( i, 1 )
-      power_B(2)  = ao_power( i, 2 )
-      power_B(3)  = ao_power( i, 3 )
-      do n = 1,ao_prim_num(j)
-      alpha = ao_expo_ordered_transp(n,j)
-      do l = 1, ao_prim_num(i)
-        beta = ao_expo_ordered_transp(l,i)
-        call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1)
-        c = ao_coef_normalized_ordered_transp(n,j) * ao_coef_normalized_ordered_transp(l,i)
-        ao_overlap(i,j) += c * overlap
-        if(isnan(ao_overlap(i,j)))then
-         print*,'i,j',i,j
-         print*,'l,n',l,n
-         print*,'c,overlap',c,overlap
-         print*,overlap_x,overlap_y,overlap_z
-         stop
-        endif
-        ao_overlap_x(i,j) += c * overlap_x
-        ao_overlap_y(i,j) += c * overlap_y
-        ao_overlap_z(i,j) += c * overlap_z
+    if(use_cosgtos) then
+      !print*, ' use_cosgtos for ao_overlap ?', use_cosgtos
+
+      do j = 1, ao_num
+        do i = 1, ao_num
+          ao_overlap  (i,j) = ao_overlap_cosgtos  (i,j) 
+          ao_overlap_x(i,j) = ao_overlap_cosgtos_x(i,j)
+          ao_overlap_y(i,j) = ao_overlap_cosgtos_y(i,j)
+          ao_overlap_z(i,j) = ao_overlap_cosgtos_z(i,j)
+        enddo
+      enddo
+
+    else
+
+      dim1=100
+      !$OMP PARALLEL DO SCHEDULE(GUIDED) &
+      !$OMP DEFAULT(NONE) &
+      !$OMP PRIVATE(A_center,B_center,power_A,power_B,&
+      !$OMP  overlap_x,overlap_y, overlap_z, overlap, &
+      !$OMP  alpha, beta,i,j,c) &
+      !$OMP SHARED(nucl_coord,ao_power,ao_prim_num, &
+      !$OMP  ao_overlap_x,ao_overlap_y,ao_overlap_z,ao_overlap,ao_num,ao_coef_normalized_ordered_transp,ao_nucl, &
+      !$OMP  ao_expo_ordered_transp,dim1)
+      do j=1,ao_num
+      A_center(1) = nucl_coord( ao_nucl(j), 1 )
+      A_center(2) = nucl_coord( ao_nucl(j), 2 )
+      A_center(3) = nucl_coord( ao_nucl(j), 3 )
+      power_A(1)  = ao_power( j, 1 )
+      power_A(2)  = ao_power( j, 2 )
+      power_A(3)  = ao_power( j, 3 )
+      do i= 1,ao_num
+        B_center(1) = nucl_coord( ao_nucl(i), 1 )
+        B_center(2) = nucl_coord( ao_nucl(i), 2 )
+        B_center(3) = nucl_coord( ao_nucl(i), 3 )
+        power_B(1)  = ao_power( i, 1 )
+        power_B(2)  = ao_power( i, 2 )
+        power_B(3)  = ao_power( i, 3 )
+        do n = 1,ao_prim_num(j)
+        alpha = ao_expo_ordered_transp(n,j)
+        do l = 1, ao_prim_num(i)
+          beta = ao_expo_ordered_transp(l,i)
+          call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1)
+          c = ao_coef_normalized_ordered_transp(n,j) * ao_coef_normalized_ordered_transp(l,i)
+          ao_overlap(i,j) += c * overlap
+          if(isnan(ao_overlap(i,j)))then
+           print*,'i,j',i,j
+           print*,'l,n',l,n
+           print*,'c,overlap',c,overlap
+           print*,overlap_x,overlap_y,overlap_z
+           stop
+          endif
+          ao_overlap_x(i,j) += c * overlap_x
+          ao_overlap_y(i,j) += c * overlap_y
+          ao_overlap_z(i,j) += c * overlap_z
+        enddo
+        enddo
       enddo
       enddo
-    enddo
-    enddo
-    !$OMP END PARALLEL DO
+      !$OMP END PARALLEL DO
+
+    endif
+
   endif
+
   if (write_ao_integrals_overlap) then
      call ezfio_set_ao_one_e_ints_ao_integrals_overlap(ao_overlap(1:ao_num, 1:ao_num))
      print *,  'AO overlap integrals written to disk'
@@ -77,6 +101,8 @@
 
 END_PROVIDER
 
+! ---
+
 BEGIN_PROVIDER [ double precision, ao_overlap_imag, (ao_num, ao_num) ]
  implicit none
  BEGIN_DOC
@@ -85,6 +111,8 @@ BEGIN_PROVIDER [ double precision, ao_overlap_imag, (ao_num, ao_num) ]
  ao_overlap_imag = 0.d0
 END_PROVIDER
 
+! ---
+
 BEGIN_PROVIDER [ complex*16, ao_overlap_complex, (ao_num, ao_num) ]
   implicit none
   BEGIN_DOC
@@ -98,41 +126,43 @@ BEGIN_PROVIDER [ complex*16, ao_overlap_complex, (ao_num, ao_num) ]
   enddo
 END_PROVIDER
 
+! ---
 
+BEGIN_PROVIDER [ double precision, ao_overlap_abs, (ao_num, ao_num) ]
 
-
-BEGIN_PROVIDER [ double precision, ao_overlap_abs,(ao_num,ao_num) ]
-  implicit none
   BEGIN_DOC
-! Overlap between absolute values of atomic basis functions:
-!
-! :math:`\int |\chi_i(r)| |\chi_j(r)| dr`
+  ! Overlap between absolute values of atomic basis functions:
+  !
+  ! :math:`\int |\chi_i(r)| |\chi_j(r)| dr`
   END_DOC
-  integer :: i,j,n,l
-  double precision :: f
-  integer :: dim1
-  double precision :: overlap, overlap_x, overlap_y, overlap_z
+
+  implicit none
+  integer          :: i, j, n, l, dim1, power_A(3), power_B(3)
+  double precision :: overlap_x, overlap_y, overlap_z
   double precision :: alpha, beta
   double precision :: A_center(3), B_center(3)
-  integer :: power_A(3), power_B(3)
   double precision :: lower_exp_val, dx
-  if (is_periodic) then
-    do j=1,ao_num
-      do i= 1,ao_num
-        ao_overlap_abs(i,j)= cdabs(ao_overlap_complex(i,j))
+
+  if(is_periodic) then
+
+    do j = 1, ao_num
+      do i = 1, ao_num
+        ao_overlap_abs(i,j) = cdabs(ao_overlap_complex(i,j))
       enddo
     enddo
+
   else
+
     dim1=100
     lower_exp_val = 40.d0
-    !$OMP PARALLEL DO SCHEDULE(GUIDED)                               &
-        !$OMP DEFAULT(NONE)                                          &
-        !$OMP PRIVATE(A_center,B_center,power_A,power_B,             &
-        !$OMP  overlap_x,overlap_y, overlap_z, overlap,              &
-        !$OMP  alpha, beta,i,j,dx)                                   &
-        !$OMP SHARED(nucl_coord,ao_power,ao_prim_num,                &
-        !$OMP  ao_overlap_abs,ao_num,ao_coef_normalized_ordered_transp,ao_nucl,&
-        !$OMP  ao_expo_ordered_transp,dim1,lower_exp_val)
+ !$OMP PARALLEL DO SCHEDULE(GUIDED)               &
+ !$OMP DEFAULT(NONE)                              &
+ !$OMP PRIVATE(A_center,B_center,power_A,power_B, &
+ !$OMP  overlap_x,overlap_y, overlap_z,           &
+ !$OMP  alpha, beta,i,j,dx)                       &
+ !$OMP SHARED(nucl_coord,ao_power,ao_prim_num,    &
+ !$OMP  ao_overlap_abs,ao_num,ao_coef_normalized_ordered_transp,ao_nucl,&
+ !$OMP  ao_expo_ordered_transp,dim1,lower_exp_val)
     do j=1,ao_num
       A_center(1) = nucl_coord( ao_nucl(j), 1 )
       A_center(2) = nucl_coord( ao_nucl(j), 2 )
@@ -160,10 +190,14 @@ BEGIN_PROVIDER [ double precision, ao_overlap_abs,(ao_num,ao_num) ]
         enddo
       enddo
     enddo
-    !$OMP END PARALLEL DO
+ !$OMP END PARALLEL DO
+
   endif
+
 END_PROVIDER
 
+! ---
+
 BEGIN_PROVIDER [ double precision, S_inv,(ao_num,ao_num) ]
  implicit none
  BEGIN_DOC

src/ao_one_e_ints/kin_ao_ints.irp.f

@@ -1,7 +1,10 @@
- BEGIN_PROVIDER [ double precision, ao_deriv2_x,(ao_num,ao_num) ]
-&BEGIN_PROVIDER [ double precision, ao_deriv2_y,(ao_num,ao_num) ]
-&BEGIN_PROVIDER [ double precision, ao_deriv2_z,(ao_num,ao_num) ]
-  implicit none
+
+! ---
+
+ BEGIN_PROVIDER [ double precision, ao_deriv2_x, (ao_num, ao_num) ]
+&BEGIN_PROVIDER [ double precision, ao_deriv2_y, (ao_num, ao_num) ]
+&BEGIN_PROVIDER [ double precision, ao_deriv2_z, (ao_num, ao_num) ]
+
   BEGIN_DOC
   ! Second derivative matrix elements in the |AO| basis.
   !
@@ -11,114 +14,131 @@
   !   \langle \chi_i(x,y,z) | \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle
   !
   END_DOC
-  integer :: i,j,n,l
-  double precision :: f
-  integer :: dim1
+
+  implicit none
+  integer          :: i, j, n, l, dim1, power_A(3), power_B(3)
   double precision :: overlap, overlap_y, overlap_z
   double precision :: overlap_x0, overlap_y0, overlap_z0
   double precision :: alpha, beta, c
   double precision :: A_center(3), B_center(3)
-  integer :: power_A(3), power_B(3)
   double precision :: d_a_2,d_2
-  dim1=100
 
-  ! -- Dummy call to provide everything
-   A_center(:) = 0.d0
-   B_center(:) = 1.d0
-   alpha = 1.d0
-   beta  = .1d0
-   power_A = 1
-   power_B = 0
-  call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_y,d_a_2,overlap_z,overlap,dim1)
-  ! --
+  if(use_cosgtos) then
+    !print*, 'use_cosgtos for ao_kinetic_integrals ?', use_cosgtos
 
-  !$OMP PARALLEL DO SCHEDULE(GUIDED) &
-  !$OMP DEFAULT(NONE) &
-  !$OMP PRIVATE(A_center,B_center,power_A,power_B,&
-  !$OMP  overlap_y, overlap_z, overlap, &
-  !$OMP  alpha, beta,i,j,c,d_a_2,d_2,deriv_tmp, &
-  !$OMP  overlap_x0,overlap_y0,overlap_z0) &
-  !$OMP SHARED(nucl_coord,ao_power,ao_prim_num, &
-  !$OMP  ao_deriv2_x,ao_deriv2_y,ao_deriv2_z,ao_num,ao_coef_normalized_ordered_transp,ao_nucl, &
-  !$OMP  ao_expo_ordered_transp,dim1)
-  do j=1,ao_num
-   A_center(1) = nucl_coord( ao_nucl(j), 1 )
-   A_center(2) = nucl_coord( ao_nucl(j), 2 )
-   A_center(3) = nucl_coord( ao_nucl(j), 3 )
-   power_A(1)  = ao_power( j, 1 )
-   power_A(2)  = ao_power( j, 2 )
-   power_A(3)  = ao_power( j, 3 )
-   do i= 1,ao_num
-    ao_deriv2_x(i,j)= 0.d0
-    ao_deriv2_y(i,j)= 0.d0
-    ao_deriv2_z(i,j)= 0.d0
-    B_center(1) = nucl_coord( ao_nucl(i), 1 )
-    B_center(2) = nucl_coord( ao_nucl(i), 2 )
-    B_center(3) = nucl_coord( ao_nucl(i), 3 )
-    power_B(1)  = ao_power( i, 1 )
-    power_B(2)  = ao_power( i, 2 )
-    power_B(3)  = ao_power( i, 3 )
-    do n = 1,ao_prim_num(j)
-     alpha = ao_expo_ordered_transp(n,j)
-     do l = 1, ao_prim_num(i)
-      beta = ao_expo_ordered_transp(l,i)
-      call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x0,overlap_y0,overlap_z0,overlap,dim1)
-      c = ao_coef_normalized_ordered_transp(n,j) * ao_coef_normalized_ordered_transp(l,i)
+    do j = 1, ao_num
+      do i = 1, ao_num
+        ao_deriv2_x(i,j) = ao_deriv2_cosgtos_x(i,j)
+        ao_deriv2_y(i,j) = ao_deriv2_cosgtos_y(i,j)
+        ao_deriv2_z(i,j) = ao_deriv2_cosgtos_z(i,j)
+      enddo
+    enddo
 
-      power_A(1) = power_A(1)-2
-      if (power_A(1)>-1) then
-        call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,d_a_2,overlap_y,overlap_z,overlap,dim1)
-      else
-        d_a_2 = 0.d0
-      endif
-      power_A(1) = power_A(1)+4
-      call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,d_2,overlap_y,overlap_z,overlap,dim1)
-      power_A(1) = power_A(1)-2
+  else
 
-      double precision :: deriv_tmp
-      deriv_tmp = (-2.d0 * alpha * (2.d0 * power_A(1) +1.d0) * overlap_x0 &
-      +power_A(1) * (power_A(1)-1.d0) * d_a_2 &
-      +4.d0 * alpha * alpha * d_2   )*overlap_y0*overlap_z0