Merge branch 'LCPQ-master'

.travis.yml

@@ -9,12 +9,12 @@ sudo: false
 addons:
   apt:
     packages:
-    - zlib1g-dev
-    - libgmp3-dev
     - gfortran
     - gcc
     - liblapack-dev
     - graphviz
+#    - zlib1g-dev
+#    - libgmp3-dev
 
 cache:
   directories:
@@ -29,4 +29,4 @@ script:
   - source ./quantum_package.rc ; qp_module.py install Full_CI Full_CI_ZMQ Hartree_Fock CAS_SD_ZMQ mrcepa0 All_singles
   - source ./quantum_package.rc ; ninja
   - source ./quantum_package.rc ; cd ocaml ; make ; cd -
-  - source ./quantum_package.rc ; cd tests ; ./run_tests.sh #-v
+  - source ./quantum_package.rc ; cd tests ; ./run_tests.sh -v

README.md

@@ -24,7 +24,7 @@ Demo
 * Python >= 2.6
 * GNU make
 * Bash
-* Blast/Lapack
+* Blas/Lapack
 * unzip
 * g++ (For ninja)
 
@@ -137,6 +137,10 @@ interface: ezfio
 
 #FAQ
 
+### Opam error: cryptokit
+
+You need to install `gmp-dev`.
+
 ### Error: ezfio_* is already defined.
 
 #### Why ?

configure

@@ -71,8 +71,8 @@ d_dependency = {
     "emsl": ["python"],
     "gcc": [],
     "g++": [],
-    "zeromq" : [ "g++" ],
+    "zeromq" : [ "g++", "make" ],
-    "f77zmq" : [ "zeromq", "python" ],
+    "f77zmq" : [ "zeromq", "python", "make" ],
     "python": [],
     "ninja": ["g++", "python"],
     "make": [],
@@ -102,7 +102,7 @@ curl = Info(
     default_path=join(QP_ROOT_BIN, "curl"))
 
 zlib = Info(
-    url='http://zlib.net/zlib-1.2.8.tar.gz',
+    url='http://www.zlib.net/zlib-1.2.11.tar.gz',
     description=' zlib',
     default_path=join(QP_ROOT_LIB, "libz.a"))
 
@@ -150,7 +150,6 @@ f77zmq = Info(
     url='{head}/zeromq/f77_zmq/{tail}'.format(**path_github),
     description=' F77-ZeroMQ',
     default_path=join(QP_ROOT_LIB, "libf77zmq.a") )
-#                join(QP_ROOT, "src", "ZMQ", "f77zmq.h") )
 
 p_graphviz = Info(
     url='https://github.com/xflr6/graphviz/archive/master.tar.gz',
@@ -166,7 +165,7 @@ d_info = dict()
 
 for m in ["ocaml", "m4", "curl", "zlib", "patch", "irpf90", "docopt",
           "resultsFile", "ninja", "emsl", "ezfio", "p_graphviz",
-          "zeromq", "f77zmq","bats" ]:
+          "zeromq", "f77zmq","bats"]: 
     exec ("d_info['{0}']={0}".format(m))
 
 
@@ -494,16 +493,24 @@ def create_ninja_and_rc(l_installed):
         'export PYTHONPATH="${QP_EZFIO}/Python":"${QP_PYTHON}":"${PYTHONPATH}"',
         'export PATH="${QP_PYTHON}":"${QP_ROOT}"/bin:"${QP_ROOT}"/ocaml:"${PATH}"',
         'export LD_LIBRARY_PATH="${QP_ROOT}"/lib:"${LD_LIBRARY_PATH}"',
-        'export LIBRARY_PATH="${QP_ROOT}"/lib:"${LIBRARY_PATH}"', "",
+        'export LIBRARY_PATH="${QP_ROOT}"/lib:"${LIBRARY_PATH}"',
-        'source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh', "",
+        'export C_INCLUDE_PATH="${C_INCLUDE_PATH}":"${QP_ROOT}"/include',
-        'source ${HOME}/.opam/opam-init/init.sh > /dev/null 2> /dev/null || true',
+        '',
+        'source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh',
         '',
         '# Choose the correct network interface',
         '# export QP_NIC=ib0',
         '# export QP_NIC=eth0',
-        ""
+        ''
     ]
 
+    qp_opam_root = os.getenv('OPAMROOT')
+    if not qp_opam_root:
+        qp_opam_root = '${HOME}/.opam'
+    l_rc.append('export QP_OPAM={0}'.format(qp_opam_root))
+    l_rc.append('source ${QP_OPAM}/opam-init/init.sh > /dev/null 2> /dev/null || true')
+    l_rc.append('')
+
     path = join(QP_ROOT, "quantum_package.rc")
     with open(path, "w+") as f:
         f.write("\n".join(l_rc))

install/scripts/build.sh

@@ -4,7 +4,11 @@
 BUILD=_build/${TARGET}
 rm -rf -- ${BUILD}
 mkdir ${BUILD} || exit 1
-tar -zxf Downloads/${TARGET}.tar.gz --strip-components=1 --directory=${BUILD} || exit 1
+if [[ -f Downloads/${TARGET}.tar.gz ]] ; then
+  tar -zxf Downloads/${TARGET}.tar.gz --strip-components=1 --directory=${BUILD} || exit 1
+elif  [[ -f Downloads/${TARGET}.tar.bz2 ]] ; then
+  tar -jxf Downloads/${TARGET}.tar.bz2 --strip-components=1 --directory=${BUILD} || exit 1
+fi
 _install || exit 1
 rm -rf -- ${BUILD} _build/${TARGET}.log
 exit 0

install/scripts/install_curl.sh

@@ -10,10 +10,4 @@ function _install()
   mv curl.ermine ${QP_ROOT}/bin/curl || return 1
 }
 
-BUILD=_build/${TARGET}
+source scripts/build.sh
-rm -rf -- ${BUILD}
-mkdir ${BUILD} || exit 1
-tar -xvjf Downloads/${TARGET}.tar.bz2 --strip-components=1 --directory=${BUILD} || exit 1
-_install || exit 1
-rm -rf -- ${BUILD} _build/${TARGET}.log
-exit 0

install/scripts/install_f77zmq.sh

@@ -7,10 +7,9 @@ function _install()
   cd ..
   QP_ROOT=$PWD
   cd -
-  export C_INCLUDE_PATH="${C_INCLUDE_PATH}":"${QP_ROOT}"/lib
   set -e
   set -u
-  export ZMQ_H="${QP_ROOT}"/lib/zmq.h
+  export ZMQ_H="${QP_ROOT}"/include/zmq.h
   cd "${BUILD}"
   make -j 8                        || exit 1
   mv libf77zmq.a "${QP_ROOT}"/lib  || exit 1

install/scripts/install_gmp.sh

@@ -0,0 +1,17 @@
+#!/bin/bash -x
+
+TARGET=gmp
+
+function _install()
+{
+  rm -rf -- ${TARGET}
+  mkdir ${TARGET} || exit 1
+  cd ..
+  QP_ROOT=$PWD
+  cd -
+  cd ${BUILD}
+  ./configure --prefix=$QP_ROOT && make -j 8 || exit 1
+  make install || exit 1
+}
+
+source scripts/build.sh

install/scripts/install_m4.sh

@@ -8,8 +8,7 @@ function _install()
   QP_ROOT=$PWD
   cd -
   cd ${BUILD}
-  ./configure && make || exit 1 
+  ./configure --prefix=$QP_ROOT && make || exit 1 
-  ln -sf ${PWD}/src/m4 ${QP_ROOT}/bin || exit 1 
 }
 
 source scripts/build.sh

install/scripts/install_ocaml.sh

@@ -5,11 +5,11 @@ QP_ROOT=$PWD
 cd -
 
 # Normal installation
-PACKAGES="core cryptokit zarith ocamlfind sexplib ZMQ"
+PACKAGES="core cryptokit.1.10 ocamlfind sexplib ZMQ"
 #ppx_sexp_conv
 
 # Needed for ZeroMQ
-export C_INCLUDE_PATH="${QP_ROOT}"/lib:"${C_INCLUDE_PATH}"
+export C_INCLUDE_PATH="${QP_ROOT}"/include:"${C_INCLUDE_PATH}"
 export LIBRARY_PATH="${QP_ROOT}"/lib:"${LIBRARY_PATH}"
 export LD_LIBRARY_PATH="${QP_ROOT}"/lib:"${LD_LIBRARY_PATH}"
 

install/scripts/install_patch.sh

@@ -9,7 +9,7 @@ function _install()
   QP_ROOT=$PWD
   cd -
   cd ${BUILD}
-  ./configure --prefix=${QP_ROOT}/install/${TARGET} && make || exit 1
+  ./configure --prefix=${QP_ROOT} && make || exit 1
   make install || exit 1
   cd -
   cp ${TARGET}/bin/${TARGET} ${QP_ROOT}/bin || exit 1

install/scripts/install_zeromq.sh

@@ -7,22 +7,13 @@ function _install()
   cd ..
   QP_ROOT=$PWD
   cd -
-  export C_INCLUDE_PATH="${C_INCLUDE_PATH}":./
   set -e
   set -u
   ORIG=$(pwd)
   cd "${BUILD}"
-  ./configure --without-libsodium || exit 1
+  ./configure --prefix=$QP_ROOT --without-libsodium || exit 1
   make -j 8 || exit 1
-  rm -f -- "${QP_ROOT}"/lib/libzmq.a "${QP_ROOT}"/lib/libzmq.so "${QP_ROOT}"/lib/libzmq.so.?
+  make install || exit 1
-  cp .libs/libzmq.a  "${QP_ROOT}"/lib 
-  cp .libs/libzmq.so "${QP_ROOT}"/lib/libzmq.so.5
-# cp src/.libs/libzmq.a  "${QP_ROOT}"/lib 
-# cp src/.libs/libzmq.so "${QP_ROOT}"/lib/libzmq.so.4
-  cp include/{zmq.h,zmq_utils.h} "${QP_ROOT}"/lib
-  cd "${QP_ROOT}"/lib
-  ln -s libzmq.so.5 libzmq.so
-# ln -s libzmq.so.4 libzmq.so
   cd ${ORIG}
   return 0
 }

install/scripts/install_zlib.sh

@@ -11,11 +11,8 @@ function _install()
   cd -
   cd ${BUILD}
   ./configure && make || exit 1
-  make install prefix=$QP_ROOT/install/${TARGET} || exit 1
+  ./configure --prefix=$QP_ROOT && make || exit 1 
-  ln -s -f $QP_ROOT/install/${TARGET}/lib/libz.so $QP_ROOT/lib || exit 1
+  make install || exit 1
-  ln -s -f $QP_ROOT/install/${TARGET}/lib/libz.a $QP_ROOT/lib || exit 1
-  ln -s -f $QP_ROOT/install/${TARGET}/include/zlib.h $QP_ROOT/lib || exit 1
-  ln -s -f $QP_ROOT/install/${TARGET}/include/zconf.h $QP_ROOT/lib || exit 1
 }
 
 source scripts/build.sh

ocaml/Pseudo.ml

@@ -124,23 +124,27 @@ let to_string t =
 let find in_channel element =
   In_channel.seek in_channel 0L;
   
-  let element_read, old_pos =
+  let loop, element_read, old_pos =
-     ref Element.X, 
+     ref true,
+     ref None, 
      ref (In_channel.pos in_channel)
   in
-  while !element_read <> element
+
+  while !loop
   do
-    let buffer = 
-      old_pos := In_channel.pos in_channel;
-      match In_channel.input_line in_channel with
-      | Some line -> String.split ~on:' ' line
-         |> List.hd_exn
-      | None -> ""
-    in
     try
-      element_read := Element.of_string buffer
+      let buffer = 
+        old_pos := In_channel.pos in_channel;
+        match In_channel.input_line in_channel with
+        | Some line -> String.split ~on:' ' line
+          |> List.hd_exn
+        | None -> raise End_of_file
+      in
+      element_read := Some (Element.of_string buffer);
+      loop := !element_read <> (Some element) 
     with
     | Element.ElementError _ -> ()
+    | End_of_file -> loop := false
   done ;
   In_channel.seek in_channel !old_pos;
   !element_read
@@ -148,123 +152,125 @@ let find in_channel element =
 
 (** Read the Pseudopotential in GAMESS format *)
 let read_element in_channel element =
-  ignore (find in_channel element);
+  match find in_channel element with
-
+  | Some e when e = element -> 
-  let rec read result =
-    match In_channel.input_line in_channel with
-    | None -> result
-    | Some line ->
-      if (String.strip line = "") then
-        result
-      else
-        read (line::result)
-  in
-
-  let data = 
-    read []
-    |> List.rev
-  in
-
-  let debug_data = 
-    String.concat ~sep:"\n" data
-  in
-
-  let decode_first_line = function
-  | first_line :: rest ->
     begin
-      let first_line_split = 
+      let rec read result =
-        String.split first_line ~on:' '
+        match In_channel.input_line in_channel with
-        |> List.filter ~f:(fun x -> (String.strip x) <> "")
+        | None -> result
+        | Some line ->
+          if (String.strip line = "") then
+            result
+          else
+            read (line::result)
       in
-      match first_line_split with
-      | e :: "GEN" :: n :: p ->
-        {  element = Element.of_string e ;
-           n_elec  = Int.of_string n |> Positive_int.of_int ;
-           local = [] ;
-           non_local = []
-        }, rest
-      | _ -> failwith (
-        Printf.sprintf "Unable to read Pseudopotential : \n%s\n"
-        debug_data )
-    end
-  | _ -> failwith ("Error reading pseudopotential\n"^debug_data)
-  in  
 
-  let rec loop create_primitive accu = function
+      let data = 
-  | (0,rest) -> List.rev accu, rest
+        read []
-  | (n,line::rest) -> 
+        |> List.rev
-    begin
+      in
-      match
+
-        String.split line ~on:' '
+      let debug_data = 
-        |> List.filter ~f:(fun x -> String.strip x <> "")
+        String.concat ~sep:"\n" data
-      with
+      in
-      | c :: i :: e :: [] ->
+
-        let i =
+      let decode_first_line = function
-          Int.of_string i
+      | first_line :: rest ->
-        in
+        begin
-        let elem =
+          let first_line_split = 
-          ( create_primitive 
+            String.split first_line ~on:' '
-            (Float.of_string e |> AO_expo.of_float)
+            |> List.filter ~f:(fun x -> (String.strip x) <> "")
-            (i-2 |> R_power.of_int),
+          in
-            Float.of_string c |> AO_coef.of_float 
+          match first_line_split with
-          )
+          | e :: "GEN" :: n :: p ->
-        in
+            {  element = Element.of_string e ;
-        loop create_primitive (elem::accu) (n-1, rest)
+              n_elec  = Int.of_string n |> Positive_int.of_int ;
+              local = [] ;
+              non_local = []
+            }, rest
+          | _ -> failwith (
+            Printf.sprintf "Unable to read Pseudopotential : \n%s\n"
+            debug_data )
+        end
       | _ -> failwith ("Error reading pseudopotential\n"^debug_data)
-    end
-  | _ -> failwith ("Error reading pseudopotential\n"^debug_data)
-  in
-
-  let decode_local (pseudo,data) = 
-    let decode_local_n n rest =
-      let result, rest =
-        loop Primitive_local.of_expo_r_power [] (Positive_int.to_int n,rest)
       in  
-      { pseudo with local = result }, rest
+
-    in
+      let rec loop create_primitive accu = function
-    match data with
+      | (0,rest) -> List.rev accu, rest
-    | n :: rest ->
+      | (n,line::rest) -> 
-        let n =
+        begin
-          String.strip n
+          match
-          |> Int.of_string
+            String.split line ~on:' '
-          |> Positive_int.of_int
+            |> List.filter ~f:(fun x -> String.strip x <> "")
+          with
+          | c :: i :: e :: [] ->
+            let i =
+              Int.of_string i
+            in
+            let elem =
+              ( create_primitive 
+                (Float.of_string e |> AO_expo.of_float)
+                (i-2 |> R_power.of_int),
+                Float.of_string c |> AO_coef.of_float 
+              )
+            in
+            loop create_primitive (elem::accu) (n-1, rest)
+          | _ -> failwith ("Error reading pseudopotential\n"^debug_data)
+        end
+      | _ -> failwith ("Error reading pseudopotential\n"^debug_data)
+      in
+
+      let decode_local (pseudo,data) = 
+        let decode_local_n n rest =
+          let result, rest =
+            loop Primitive_local.of_expo_r_power [] (Positive_int.to_int n,rest)
+          in
+          { pseudo with local = result }, rest
         in
-        decode_local_n n rest
+        match data with
-    | _ -> failwith ("Unable to read (non-)local pseudopotential\n"^debug_data)
+        | n :: rest ->
-  in
+            let n =
-
+              String.strip n
-  let decode_non_local (pseudo,data) = 
+              |> Int.of_string
-    let decode_non_local_n proj n (pseudo,data) =
+              |> Positive_int.of_int
-      let result, rest = 
+            in
-        loop (Primitive_non_local.of_proj_expo_r_power proj)
+            decode_local_n n rest
-          [] (Positive_int.to_int n, data)
+        | _ -> failwith ("Unable to read (non-)local pseudopotential\n"^debug_data)
       in
-      { pseudo with non_local = pseudo.non_local @ result }, rest
-    in
-    let rec new_proj (pseudo,data) proj = 
-      match data with
-      | n :: rest ->
-          let n =
-            String.strip n
-            |> Int.of_string
-            |> Positive_int.of_int
-          in
-          let result = 
-            decode_non_local_n proj n (pseudo,rest)
-          and proj_next =
-            (Positive_int.to_int proj)+1
-            |> Positive_int.of_int
-          in
-          new_proj result proj_next
-      | _ -> pseudo
-    in
-    new_proj (pseudo,data) (Positive_int.of_int 0)
-  in
 
-  decode_first_line data
+      let decode_non_local (pseudo,data) = 
-  |> decode_local
+        let decode_non_local_n proj n (pseudo,data) =
-  |> decode_non_local 
+          let result, rest = 
+            loop (Primitive_non_local.of_proj_expo_r_power proj)
+              [] (Positive_int.to_int n, data)
+          in
+          { pseudo with non_local = pseudo.non_local @ result }, rest
+        in
+        let rec new_proj (pseudo,data) proj = 
+          match data with
+          | n :: rest ->
+              let n =
+                String.strip n
+                |> Int.of_string
+                |> Positive_int.of_int
+              in
+              let result = 
+                decode_non_local_n proj n (pseudo,rest)
+              and proj_next =
+                (Positive_int.to_int proj)+1
+                |> Positive_int.of_int
+              in
+              new_proj result proj_next
+          | _ -> pseudo
+        in
+        new_proj (pseudo,data) (Positive_int.of_int 0)
+      in
 
+      decode_first_line data
+      |> decode_local
+      |> decode_non_local 
+    end
+  | _ -> empty element
 
  
 

ocaml/qp_create_guess.ml

@@ -88,8 +88,9 @@ let run ~multiplicity ezfio_file =
       ~alpha:(Elec_alpha_number.of_int alpha_new)
       ~beta:(Elec_beta_number.of_int beta_new) pair )
   in
+
   let c = 
-    Array.create ~len:(List.length determinants) (Det_coef.of_float 1.)
+    Array.init (List.length determinants) (fun _ -> Det_coef.of_float ((Random.float 2.)-.1.))
   in
  
   determinants 

plugins/All_singles/.gitignore

@@ -0,0 +1,5 @@
+IRPF90_temp/
+IRPF90_man/
+irpf90.make
+irpf90_entities
+tags

plugins/All_singles/README.rst

@@ -15,6 +15,7 @@ Needed Modules
 * `Properties <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties>`_
 * `Selectors_no_sorted <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted>`_
 * `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
+* `Davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson>`_
 
 Documentation
 =============

plugins/CAS_SD/.gitignore

@@ -3,6 +3,7 @@
 .ninja_log
 AO_Basis
 Bitmask
+Davidson
 Determinants
 Electrons
 Ezfio_files

plugins/CAS_SD/README.rst

@@ -107,6 +107,7 @@ Needed Modules
 * `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
 * `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_
 * `Generators_CAS <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_CAS>`_
+* `Davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson>`_
 
 Documentation
 =============
@@ -193,31 +194,6 @@ h_apply_cas_s_selected_monoexc
   Assume N_int is already provided.
 
 
-h_apply_cas_s_selected_no_skip
-  Calls H_apply on the HF determinant and selects all connected single and double
-  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
-
-
-h_apply_cas_s_selected_no_skip_diexc
-  Undocumented
-
-
-h_apply_cas_s_selected_no_skip_diexcorg
-  Generate all double excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-h_apply_cas_s_selected_no_skip_diexcp
-  Undocumented
-
-
-h_apply_cas_s_selected_no_skip_monoexc
-  Generate all single excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
 h_apply_cas_sd
   Calls H_apply on the HF determinant and selects all connected single and double
   excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.

plugins/CAS_SD_ZMQ/cassd_zmq.irp.f

@@ -5,11 +5,15 @@ program fci_zmq
   
   double precision, allocatable  :: pt2(:)
   integer                        :: degree
+  double precision               :: threshold_davidson_in
   
   allocate (pt2(N_states))
   
   pt2 = 1.d0
-  diag_algorithm = "Lapack"
+  threshold_davidson_in = threshold_davidson
+  threshold_davidson = threshold_davidson_in * 100.d0
+  SOFT_TOUCH threshold_davidson
+
   
   if (N_det > N_det_max) then
     call diagonalize_CI
@@ -33,20 +37,11 @@ program fci_zmq
   double precision               :: E_CI_before(N_states)
   
   
-  integer                        :: n_det_before
+  integer                        :: n_det_before, to_select
   print*,'Beginning the selection ...'
   E_CI_before(1:N_states) = CI_energy(1:N_states)
   
   do while ( (N_det < N_det_max) .and. (maxval(abs(pt2(1:N_states))) > pt2_max) )
-    n_det_before = N_det
-    call ZMQ_selection(max(256-N_det, N_det), pt2)
-    
-    PROVIDE  psi_coef
-    PROVIDE  psi_det
-    PROVIDE  psi_det_sorted
-
-    call diagonalize_CI
-    call save_wavefunction
     
     print *,  'N_det          = ', N_det
     print *,  'N_states       = ', N_states
@@ -71,12 +66,38 @@ program fci_zmq
     endif
     E_CI_before(1:N_states) = CI_energy(1:N_states)
     call ezfio_set_cas_sd_zmq_energy(CI_energy(1))
+    
+    n_det_before = N_det
+    to_select = 2*N_det
+    to_select = max(64-to_select, to_select)
+    to_select = min(to_select,N_det_max-n_det_before)
+    call ZMQ_selection(to_select, pt2)
+    
+    PROVIDE  psi_coef
+    PROVIDE  psi_det
+    PROVIDE  psi_det_sorted
+    
+    if (N_det == N_det_max) then
+      threshold_davidson = threshold_davidson_in
+      SOFT_TOUCH threshold_davidson
+    endif
+    call diagonalize_CI
+    call save_wavefunction
+    call ezfio_set_cas_sd_zmq_energy(CI_energy(1))
   enddo
   
+  if (N_det < N_det_max) then
+    threshold_davidson = threshold_davidson_in
+    SOFT_TOUCH threshold_davidson
+    call diagonalize_CI
+    call save_wavefunction
+    call ezfio_set_cas_sd_zmq_energy(CI_energy(1))
+  endif
+
   integer :: exc_max, degree_min
   exc_max = 0
   print *,  'CAS determinants : ', N_det_cas
-  do i=1,min(N_det_cas,10)
+  do i=1,min(N_det_cas,20)
     do k=i,N_det_cas
       call get_excitation_degree(psi_cas(1,1,k),psi_cas(1,1,i),degree,N_int)
       exc_max = max(exc_max,degree)
@@ -108,7 +129,7 @@ program fci_zmq
   endif
   call save_wavefunction
   call ezfio_set_cas_sd_zmq_energy(CI_energy(1))
-  call ezfio_set_cas_sd_zmq_energy_pt2(E_CI_before+pt2)
+  call ezfio_set_cas_sd_zmq_energy_pt2(E_CI_before(1)+pt2(1))
 
 end
 

plugins/CAS_SD_ZMQ/selection.irp.f

@@ -112,7 +112,7 @@ double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2)
   
   if(s1 == s2 .and. max(h1, p1) > min(h2, p2)) np = np + 1_1
   get_phase_bi = res(iand(np,1_1))
-end subroutine
+end function
 
 
 

plugins/Full_CI/.gitignore

@@ -3,6 +3,7 @@
 .ninja_log
 AO_Basis
 Bitmask
+Davidson
 Determinants
 Electrons
 Ezfio_files
@@ -28,7 +29,6 @@ full_ci
 full_ci_no_skip
 irpf90.make
 irpf90_entities
-micro_pt2
 tags
 target_pt2
 var_pt2_ratio

plugins/Full_CI/README.rst

@@ -16,6 +16,7 @@ Needed Modules
 * `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
 * `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_
 * `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full>`_
+* `Davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson>`_
 
 Documentation
 =============
@@ -77,6 +78,31 @@ h_apply_fci_monoexc
   Assume N_int is already provided.
 
 
+h_apply_fci_no_selection
+  Calls H_apply on the HF determinant and selects all connected single and double
+  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
+
+
+h_apply_fci_no_selection_diexc
+  Undocumented
+
+
+h_apply_fci_no_selection_diexcorg
+  Generate all double excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_fci_no_selection_diexcp
+  Undocumented
+
+
+h_apply_fci_no_selection_monoexc
+  Generate all single excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
 h_apply_fci_no_skip
   Calls H_apply on the HF determinant and selects all connected single and double
   excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
@@ -144,118 +170,6 @@ h_apply_fci_pt2_slave_tcp
   Computes a buffer over the network
 
 
-h_apply_pt2_mono_delta_rho
-  Calls H_apply on the HF determinant and selects all connected single and double
-  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
-
-
-h_apply_pt2_mono_delta_rho_diexc
-  Undocumented
-
-
-h_apply_pt2_mono_delta_rho_diexcorg
-  Generate all double excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-h_apply_pt2_mono_delta_rho_diexcp
-  Undocumented
-
-
-h_apply_pt2_mono_delta_rho_monoexc
-  Generate all single excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-h_apply_pt2_mono_di_delta_rho
-  Calls H_apply on the HF determinant and selects all connected single and double
-  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
-
-
-h_apply_pt2_mono_di_delta_rho_diexc
-  Undocumented
-
-
-h_apply_pt2_mono_di_delta_rho_diexcorg
-  Generate all double excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-h_apply_pt2_mono_di_delta_rho_diexcp
-  Undocumented
-
-
-h_apply_pt2_mono_di_delta_rho_monoexc
-  Generate all single excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-h_apply_select_mono_delta_rho
-  Calls H_apply on the HF determinant and selects all connected single and double
-  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
-
-
-h_apply_select_mono_delta_rho_diexc
-  Undocumented
-
-
-h_apply_select_mono_delta_rho_diexcorg
-  Generate all double excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-h_apply_select_mono_delta_rho_diexcp
-  Undocumented
-
-
-h_apply_select_mono_delta_rho_monoexc
-  Generate all single excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-h_apply_select_mono_di_delta_rho
-  Calls H_apply on the HF determinant and selects all connected single and double
-  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
-
-
-h_apply_select_mono_di_delta_rho_diexc
-  Undocumented
-
-
-h_apply_select_mono_di_delta_rho_diexcorg
-  Generate all double excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-h_apply_select_mono_di_delta_rho_diexcp
-  Undocumented
-
-
-h_apply_select_mono_di_delta_rho_monoexc
-  Generate all single excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-`micro_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/micro_pt2.irp.f#L1>`_
-  Helper program to compute the PT2 in distributed mode.
-
-
-`provide_everything <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/micro_pt2.irp.f#L15>`_
-  Undocumented
-
-
-`run_wf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/micro_pt2.irp.f#L19>`_
-  Undocumented
-
-
 `var_pt2_ratio_run <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/var_pt2_ratio.irp.f#L1>`_
   Undocumented
 

plugins/Full_CI_ZMQ/.gitignore

@@ -0,0 +1,5 @@
+IRPF90_temp/
+IRPF90_man/
+irpf90.make
+irpf90_entities
+tags

plugins/Full_CI_ZMQ/README.rst

@@ -0,0 +1,461 @@
+Needed Modules
+==============
+.. Do not edit this section It was auto-generated
+.. by the `update_README.py` script.
+
+
+.. image:: tree_dependency.png
+
+* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
+* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_
+* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full>`_
+* `ZMQ <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ>`_
+* `Full_CI <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI>`_
+
+Documentation
+=============
+.. Do not edit this section It was auto-generated
+.. by the `update_README.py` script.
+
+
+`add_task_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L677>`_
+  Get a task from the task server
+
+
+`add_to_selection_buffer <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_buffer.irp.f#L19>`_
+  Undocumented
+
+
+`assert <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L25>`_
+  Undocumented
+
+
+`connect_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L594>`_
+  Connect to the task server and obtain the worker ID
+
+
+`create_selection_buffer <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_buffer.irp.f#L2>`_
+  Undocumented
+
+
+`disconnect_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L637>`_
+  Disconnect from the task server
+
+
+`end_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L559>`_
+  End a new parallel job with name 'name'. The slave tasks execute subroutine 'slave'
+
+
+`end_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L419>`_
+  Terminate socket on which the results are sent.
+
+
+`end_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L437>`_
+  Terminate socket on which the results are sent.
+
+
+`end_zmq_push_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L456>`_
+  Terminate socket on which the results are sent.
+
+
+`end_zmq_sub_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L401>`_
+  Terminate socket on which the results are sent.
+
+
+`end_zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L790>`_
+  Terminate the socket from the application to qp_run
+
+
+`fci_zmq <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/fci_zmq.irp.f#L1>`_
+  Undocumented
+
+
+`fill_buffer_double <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L156>`_
+  Undocumented
+
+
+`fill_buffer_single <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L60>`_
+  Undocumented
+
+
+`full_ci <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/full_ci_no_skip.irp.f#L1>`_
+  Undocumented
+
+
+`get_d0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L582>`_
+  Undocumented
+
+
+`get_d1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L413>`_
+  Undocumented
+
+
+`get_d2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L295>`_
+  Undocumented
+
+
+`get_m0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L279>`_
+  Undocumented
+
+
+`get_m1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L217>`_
+  Undocumented
+
+
+`get_m2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L158>`_
+  Undocumented
+
+
+`get_mask_phase <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L36>`_
+  Undocumented
+
+
+`get_phase_bi <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L87>`_
+  Undocumented
+
+
+`get_task_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L737>`_
+  Get a task from the task server
+
+
+h_apply_fci
+  Calls H_apply on the HF determinant and selects all connected single and double
+  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
+
+
+h_apply_fci_diexc
+  Undocumented
+
+
+h_apply_fci_diexcorg
+  Generate all double excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_fci_diexcp
+  Undocumented
+
+
+h_apply_fci_mono
+  Calls H_apply on the HF determinant and selects all connected single and double
+  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
+
+
+h_apply_fci_mono_diexc
+  Undocumented
+
+
+h_apply_fci_mono_diexcorg
+  Generate all double excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_fci_mono_diexcp
+  Undocumented
+
+
+h_apply_fci_mono_monoexc
+  Generate all single excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_fci_monoexc
+  Generate all single excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_fci_no_selection
+  Calls H_apply on the HF determinant and selects all connected single and double
+  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
+
+
+h_apply_fci_no_selection_diexc
+  Undocumented
+
+
+h_apply_fci_no_selection_diexcorg
+  Generate all double excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_fci_no_selection_diexcp
+  Undocumented
+
+
+h_apply_fci_no_selection_monoexc
+  Generate all single excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_fci_no_skip
+  Calls H_apply on the HF determinant and selects all connected single and double
+  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
+
+
+h_apply_fci_no_skip_diexc
+  Undocumented
+
+
+h_apply_fci_no_skip_diexcorg
+  Generate all double excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_fci_no_skip_diexcp
+  Undocumented
+
+
+h_apply_fci_no_skip_monoexc
+  Generate all single excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_fci_pt2
+  Calls H_apply on the HF determinant and selects all connected single and double
+  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
+
+
+h_apply_fci_pt2_collector
+  Collects results from the selection in an array of generators
+
+
+h_apply_fci_pt2_diexc
+  Undocumented
+
+
+h_apply_fci_pt2_diexcorg
+  Generate all double excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_fci_pt2_diexcp
+  Undocumented
+
+
+h_apply_fci_pt2_monoexc
+  Generate all single excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_fci_pt2_slave
+  Calls H_apply on the HF determinant and selects all connected single and double
+  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
+
+
+h_apply_fci_pt2_slave_inproc
+  Computes a buffer using threads
+
+
+h_apply_fci_pt2_slave_tcp
+  Computes a buffer over the network
+
+
+`integral8 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L4>`_
+  Undocumented
+
+
+`new_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L490>`_
+  Start a new parallel job with name 'name'. The slave tasks execute subroutine 'slave'
+
+
+`new_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L164>`_
+  Socket on which the collector and the main communicate
+
+
+`new_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L224>`_
+  Socket on which the results are sent. If thread is 1, use inproc
+
+
+`new_zmq_push_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L300>`_
+  Socket on which the results are sent. If thread is 1, use inproc
+
+
+`new_zmq_sub_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L360>`_
+  Socket to read the state published by the Task server
+
+
+`new_zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L126>`_
+  Socket on which the qp_run process replies
+
+
+`past_d1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L642>`_
+  Undocumented
+
+
+`past_d2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L658>`_
+  Undocumented
+
+
+`provide_everything <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_slave.irp.f#L14>`_
+  Undocumented
+
+
+`psi_phasemask <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L14>`_
+  Undocumented
+
+
+`pull_selection_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_selection_slave.irp.f#L122>`_
+  Undocumented
+
+
+`push_selection_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_selection_slave.irp.f#L87>`_
+  Undocumented
+
+
+`qp_run_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L19>`_
+  Address of the qp_run socket
+  Example : tcp://130.120.229.139:12345
+
+
+`reset_zmq_addresses <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L67>`_
+  Socket which pulls the results (2)
+
+
+`run_selection_slave <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_selection_slave.irp.f#L2>`_
+  Undocumented
+
+
+`run_wf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_slave.irp.f#L19>`_
+  Undocumented
+
+
+`select_connected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L58>`_
+  Undocumented
+
+
+`select_doubles <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L2>`_
+  Undocumented
+
+
+`select_singles <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L3>`_
+  Select determinants connected to i_det by H
+
+
+`selection_collector <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/fci_zmq.irp.f#L167>`_
+  Undocumented
+
+
+`selection_slave <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_slave.irp.f#L1>`_
+  Helper program to compute the PT2 in distributed mode.
+
+
+`selection_slave_inproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/fci_zmq.irp.f#L160>`_
+  Undocumented
+
+
+`selection_slave_tcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_slave.irp.f#L86>`_
+  Undocumented
+
+
+`sort_selection_buffer <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_buffer.irp.f#L39>`_
+  Undocumented
+
+
+`splash_p <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L107>`_
+  Undocumented
+
+
+`splash_pq <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L221>`_
+  Undocumented
+
+
+`spot_hasbeen <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L305>`_
+  Undocumented
+
+
+`spot_isinwf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L684>`_
+  Undocumented
+
+
+`switch_qp_run_to_master <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L84>`_
+  Address of the master qp_run socket
+  Example : tcp://130.120.229.139:12345
+
+
+`task_done_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L708>`_
+  Get a task from the task server
+
+
+`update_energy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_slave.irp.f#L63>`_
+  Update energy when it is received from ZMQ
+
+
+`var_pt2_ratio_run <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/var_pt2_ratio.irp.f#L1>`_
+  Undocumented
+
+
+`wait_for_next_state <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L855>`_
+  Undocumented
+
+
+`wait_for_state <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L879>`_
+  Wait for the ZMQ state to be ready
+
+
+`wait_for_states <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L907>`_
+  Wait for the ZMQ state to be ready
+
+
+`zmq_context <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L8>`_
+  Context for the ZeroMQ library
+
+
+`zmq_delete_task <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L813>`_
+  When a task is done, it has to be removed from the list of tasks on the qp_run
+  queue. This guarantees that the results have been received in the pull.
+
+
+`zmq_port <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L113>`_
+  Return the value of the ZMQ port from the corresponding integer
+
+
+`zmq_port_start <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L20>`_
+  Address of the qp_run socket
+  Example : tcp://130.120.229.139:12345
+
+
+`zmq_selection <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/fci_zmq.irp.f#L109>`_
+  Undocumented
+
+
+`zmq_set_running <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L530>`_
+  Set the job to Running in QP-run
+
+
+`zmq_socket_pair_inproc_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L45>`_
+  Socket which pulls the results (2)
+
+
+`zmq_socket_pull_inproc_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L47>`_
+  Socket which pulls the results (2)
+
+
+`zmq_socket_pull_tcp_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L44>`_
+  Socket which pulls the results (2)
+
+
+`zmq_socket_push_inproc_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L48>`_
+  Socket which pulls the results (2)
+
+
+`zmq_socket_push_tcp_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L46>`_
+  Socket which pulls the results (2)
+
+
+`zmq_socket_sub_tcp_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L49>`_
+  Socket which pulls the results (2)
+
+
+`zmq_state <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L482>`_
+  Threads executing work through the ZeroMQ interface
+

plugins/Full_CI_ZMQ/fci_zmq.irp.f

@@ -11,10 +11,9 @@ program fci_zmq
   allocate (pt2(N_states))
   
   pt2 = 1.d0
-  diag_algorithm = "Lapack"
   threshold_davidson_in = threshold_davidson
+  threshold_davidson = threshold_davidson_in * 100.d0
   SOFT_TOUCH threshold_davidson
-  threshold_davidson = 1.d-4
   
   if (N_det > N_det_max) then
     call diagonalize_CI
@@ -43,31 +42,6 @@ program fci_zmq
   n_det_before = 0
   
   do while ( (N_det < N_det_max) .and. (maxval(abs(pt2(1:N_states))) > pt2_max) )
-    n_det_before = N_det
-    to_select = 3*N_det
-    to_select = max(1024-to_select, to_select)
-    to_select = min(to_select, N_det_max-n_det_before)
-    call ZMQ_selection(to_select, pt2)
-    
-    PROVIDE  psi_coef
-    PROVIDE  psi_det
-    PROVIDE  psi_det_sorted
-
-    if (N_det == N_det_max) then
-      threshold_davidson = threshold_davidson_in
-      SOFT_TOUCH threshold_davidson
-    endif
-    call diagonalize_CI
-    call save_wavefunction
-    
-!    if (N_det > N_det_max) then
-!        psi_det = psi_det_sorted
-!        psi_coef = psi_coef_sorted
-!        N_det = N_det_max
-!        soft_touch N_det psi_det psi_coef
-!        call diagonalize_CI
-!        call save_wavefunction
-!    endif
     
     print *,  'N_det          = ', N_det
     print *,  'N_states       = ', N_states
@@ -91,9 +65,35 @@ program fci_zmq
       enddo
     endif
     E_CI_before(1:N_states) = CI_energy(1:N_states)
-    call ezfio_set_full_ci_zmq_energy(CI_energy)
+    call ezfio_set_full_ci_zmq_energy(CI_energy(1))
+
+    n_det_before = N_det
+    to_select = 2*N_det
+    to_select = max(64-to_select, to_select)
+    to_select = min(to_select, N_det_max-n_det_before)
+    call ZMQ_selection(to_select, pt2)
+    
+    PROVIDE  psi_coef
+    PROVIDE  psi_det
+    PROVIDE  psi_det_sorted
+
+    if (N_det == N_det_max) then
+      threshold_davidson = threshold_davidson_in
+      SOFT_TOUCH threshold_davidson
+    endif
+    call diagonalize_CI
+    call save_wavefunction
+    call ezfio_set_full_ci_zmq_energy(CI_energy(1))
   enddo
 
+  if (N_det < N_det_max) then
+      threshold_davidson = threshold_davidson_in
+      SOFT_TOUCH threshold_davidson
+      call diagonalize_CI
+      call save_wavefunction
+      call ezfio_set_full_ci_zmq_energy(CI_energy(1))
+  endif
+
   if(do_pt2_end)then
     print*,'Last iteration only to compute the PT2'
     threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
@@ -111,9 +111,11 @@ program fci_zmq
       print *,  'E+PT2    = ', E_CI_before+pt2
       print *,  '-----'
     enddo
-    call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before+pt2)
+    call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before(1)+pt2(1))
   endif
   call save_wavefunction
+  call ezfio_set_full_ci_zmq_energy(CI_energy(1))
+  call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before(1)+pt2(1))
 end
 
 

plugins/Full_CI_ZMQ/selection.irp.f

@@ -112,7 +112,7 @@ double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2)
   
   if(s1 == s2 .and. max(h1, p1) > min(h2, p2)) np = np + 1_1
   get_phase_bi = res(iand(np,1_1))
-end subroutine
+end function
 
 
 

plugins/Generators_full/README.rst

@@ -33,7 +33,7 @@ Documentation
 .. by the `update_README.py` script.
 
 
-`degree_max_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L43>`_
+`degree_max_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L45>`_
   Max degree of excitation (respect to HF) of the generators
 
 
@@ -52,10 +52,10 @@ Documentation
   Hartree-Fock determinant
 
 
-`select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L66>`_
+`select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L68>`_
   Memo to skip useless selectors
 
 
-`size_select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L58>`_
+`size_select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L60>`_
   Size of the select_max array
 

plugins/Hartree_Fock/README.rst

@@ -67,11 +67,11 @@ Documentation
   Alpha Fock matrix in AO basis set
 
 
-`fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L268>`_
+`fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L269>`_
   Fock matrix on the MO basis
 
 
-`fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L326>`_
+`fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L327>`_
   Fock matrix in AO basis set
 
 
@@ -79,7 +79,7 @@ Documentation
   Alpha Fock matrix in AO basis set
 
 
-`fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L288>`_
+`fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L289>`_
   Fock matrix on the MO basis
 
 
@@ -115,7 +115,7 @@ Documentation
   .br
 
 
-`fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L388>`_
+`fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L389>`_
   Undocumented
 
 
@@ -135,7 +135,7 @@ Documentation
   S^-1 Beta density matrix in the AO basis x S^-1
 
 
-`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L307>`_
+`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L308>`_
   Hartree-Fock energy
 
 

plugins/MRCC_Utils/.gitignore

@@ -3,6 +3,7 @@
 .ninja_log
 AO_Basis
 Bitmask
+Davidson
 Determinants
 Electrons
 Ezfio_files

plugins/MRCC_Utils/README.rst

@@ -36,11 +36,19 @@ Documentation
   Compute 1st dimension such that it is aligned for vectorization.
 
 
-`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L283>`_
+`apply_hole_local <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1282>`_
+  Undocumented
+
+
+`apply_particle_local <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1319>`_
+  Undocumented
+
+
+`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L320>`_
   Apply the rotation found by find_rotation
 
 
-`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L382>`_
+`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L371>`_
   Undocumented
 
 
@@ -63,23 +71,23 @@ Documentation
   Binomial coefficients
 
 
-`ci_eigenvectors_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L105>`_
+`ci_eigenvectors_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L120>`_
-  Eigenvectors/values of the CI matrix
+  Eigenvectors/values of the dressed CI matrix
 
 
-`ci_eigenvectors_s2_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L106>`_
+`ci_eigenvectors_s2_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L121>`_
-  Eigenvectors/values of the CI matrix
+  Eigenvectors/values of the dressed CI matrix
 
 
-`ci_electronic_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L104>`_
+`ci_electronic_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L119>`_
-  Eigenvectors/values of the CI matrix
+  Eigenvectors/values of the dressed CI matrix
 
 
-`ci_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L171>`_
+`ci_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L247>`_
   N_states lowest eigenvalues of the dressed CI matrix
 
 
-`davidson_diag_hjj_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L59>`_
+`davidson_diag_hjj_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L57>`_
   Davidson diagonalization with specific diagonal elements of the H matrix
   .br
   H_jj : specific diagonal H matrix elements to diagonalize de Davidson
@@ -95,12 +103,39 @@ Documentation
   .br
   N_st : Number of eigenstates
   .br
+  N_st_diag : Number of states in which H is diagonalized
+  .br
   iunit : Unit for the I/O
   .br
   Initial guess vectors are not necessarily orthonormal
 
 
-`davidson_diag_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L4>`_
+`davidson_diag_hjj_sjj_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L610>`_
+  Davidson diagonalization with specific diagonal elements of the H matrix
+  .br
+  H_jj : specific diagonal H matrix elements to diagonalize de Davidson
+  .br
+  S2_jj : specific diagonal S^2 matrix elements
+  .br
+  dets_in : bitmasks corresponding to determinants
+  .br
+  u_in : guess coefficients on the various states. Overwritten
+  on exit
+  .br
+  dim_in : leftmost dimension of u_in
+  .br
+  sze : Number of determinants
+  .br
+  N_st : Number of eigenstates
+  .br
+  N_st_diag : Number of states in which H is diagonalized. Assumed > sze
+  .br
+  iunit : Unit for the I/O
+  .br
+  Initial guess vectors are not necessarily orthonormal
+
+
+`davidson_diag_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L1>`_
   Davidson diagonalization.
   .br
   dets_in : bitmasks corresponding to determinants
@@ -119,19 +154,38 @@ Documentation
   Initial guess vectors are not necessarily orthonormal
 
 
-`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L138>`_
+`davidson_diag_mrcc_hs2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L552>`_
+  Davidson diagonalization.
+  .br
+  dets_in : bitmasks corresponding to determinants
+  .br
+  u_in : guess coefficients on the various states. Overwritten
+  on exit
+  .br
+  dim_in : leftmost dimension of u_in
+  .br
+  sze : Number of determinants
+  .br
+  N_st : Number of eigenstates
+  .br
+  iunit : Unit number for the I/O
+  .br
+  Initial guess vectors are not necessarily orthonormal
+
+
+`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L136>`_
   Undocumented
 
 
-`dble_fact_even <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L155>`_
+`dble_fact_even <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L153>`_
   n!!
 
 
-`dble_fact_odd <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L176>`_
+`dble_fact_odd <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L197>`_
   n!!
 
 
-`dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L210>`_
+`dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L231>`_
   n!!
 
 
@@ -139,19 +193,23 @@ Documentation
   Undocumented
 
 
-`delta_ii <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L68>`_
+`dec_exc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L532>`_
-  Dressing matrix in N_det basis
+  Undocumented
 
 
-`delta_ij <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L67>`_
+`diagonalize_ci_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L265>`_
-  Dressing matrix in N_det basis
-
-
-`diagonalize_ci_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L186>`_
   Replace the coefficients of the CI states by the coefficients of the
   eigenstates of the CI matrix
 
 
+`dij <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1092>`_
+  Undocumented
+
+
+`dij_unique <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L617>`_
+  Undocumented
+
+
 `dset_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_216#L27>`_
   array A has already been sorted, and iorder has contains the new order of
   elements of A. This subroutine changes the order of x to match the new order of A.
@@ -170,10 +228,26 @@ Documentation
   contains the new order of the elements.
 
 
+`dtranspose <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/transpose.irp.f#L41>`_
+  Transpose input matrix A into output matrix B
+
+
 `erf0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/need.irp.f#L105>`_
   Undocumented
 
 
+`exc_inf <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L479>`_
+  Undocumented
+
+
+`exccmp <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1265>`_
+  Undocumented
+
+
+`exceq <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1253>`_
+  Undocumented
+
+
 `f_integral <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/integration.irp.f#L408>`_
   function that calculates the following integral
   \int_{\-infty}^{+\infty} x^n \exp(-p x^2) dx
@@ -183,19 +257,19 @@ Documentation
   n!
 
 
-`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L125>`_
+`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L123>`_
   1/n!
 
 
-`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L264>`_
+`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L301>`_
   Find A.C = B
 
 
-`find_triples_and_quadruples <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L315>`_
+`find_triples_and_quadruples <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L286>`_
   Undocumented
 
 
-`find_triples_and_quadruples_micro <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L375>`_
+`find_triples_and_quadruples_micro <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L346>`_
   Undocumented
 
 
@@ -221,7 +295,15 @@ Documentation
   Undocumented
 
 
-`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L210>`_
+`get_dij <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1129>`_
+  Undocumented
+
+
+`get_dij_index <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1113>`_
+  Undocumented
+
+
+`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L247>`_
   Find C = A^-1
 
 
@@ -306,11 +388,63 @@ h_apply_mrcc_pt2_monoexc
   Assume N_int is already provided.
 
 
-`h_matrix_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L79>`_
+h_apply_mrcepa_pt2
+  Calls H_apply on the HF determinant and selects all connected single and double
+  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
+
+
+h_apply_mrcepa_pt2_collector
+  Collects results from the selection in an array of generators
+
+
+h_apply_mrcepa_pt2_diexc
+  Undocumented
+
+
+h_apply_mrcepa_pt2_diexcorg
+  Generate all double excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_mrcepa_pt2_diexcp
+  Undocumented
+
+
+h_apply_mrcepa_pt2_monoexc
+  Generate all single excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_mrcepa_pt2_slave
+  Calls H_apply on the HF determinant and selects all connected single and double
+  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
+
+
+h_apply_mrcepa_pt2_slave_inproc
+  Computes a buffer using threads
+
+
+h_apply_mrcepa_pt2_slave_tcp
+  Computes a buffer over the network
+
+
+`h_matrix_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L94>`_
   Dressed H with Delta_ij
 
 
-`h_u_0_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L367>`_
+`h_s2_u_0_mrcc_nstates <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L997>`_
+  Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
+  .br
+  n : number of determinants
+  .br
+  H_jj : array of <j|H|j>
+  .br
+  S2_jj : array of <j|S^2|j>
+
+
+`h_u_0_mrcc_nstates <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L409>`_
   Computes v_0 = H|u_0>
   .br
   n : number of determinants
@@ -392,7 +526,15 @@ h_apply_mrcc_pt2_monoexc
   Hermite polynomial
 
 
-`hij_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L53>`_
+`hh_exists <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1181>`_
+  Undocumented
+
+
+`hh_shortcut <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1182>`_
+  Undocumented
+
+
+`hij_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L66>`_
   < ref | H | Non-ref > matrix
 
 
@@ -523,7 +665,7 @@ h_apply_mrcc_pt2_monoexc
   to be in integer*8 format
 
 
-`inv_int <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L257>`_
+`inv_int <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L278>`_
   1/i
 
 
@@ -541,6 +683,10 @@ h_apply_mrcc_pt2_monoexc
   iradix should be -1 in input.
 
 
+`is_generable <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L284>`_
+  Undocumented
+
+
 `iset_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_216#L52>`_
   array A has already been sorted, and iorder has contains the new order of
   elements of A. This subroutine changes the order of x to match the new order of A.
@@ -559,15 +705,19 @@ h_apply_mrcc_pt2_monoexc
   contains the new order of the elements.
 
 
-`lambda_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1>`_
+`lambda_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L8>`_
   cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
 
 
-`lambda_mrcc_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L2>`_
+`lambda_mrcc_kept <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L10>`_
   cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
 
 
-`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L362>`_
+`lambda_mrcc_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L9>`_
+  cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
+
+
+`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L399>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -578,7 +728,7 @@ h_apply_mrcc_pt2_monoexc
   .br
 
 
-`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L425>`_
+`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L462>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -589,7 +739,7 @@ h_apply_mrcc_pt2_monoexc
   .br
 
 
-`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L295>`_
+`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L332>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -600,7 +750,7 @@ h_apply_mrcc_pt2_monoexc
   .br
 
 
-`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L491>`_
+`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L528>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -611,19 +761,27 @@ h_apply_mrcc_pt2_monoexc
   .br
 
 
-`logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L93>`_
+`logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L91>`_
   n!
 
 
-`lowercase <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L406>`_
+`lowercase <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L395>`_
   Transform to lower case
 
 
+`map_load_from_disk <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/map_functions.irp.f#L70>`_
+  Undocumented
+
+
+`map_save_to_disk <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/map_functions.irp.f#L1>`_
+  Undocumented
+
+
 `mrcc_dress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L17>`_
   Undocumented
 
 
-`mrcc_iterations <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_general.irp.f#L7>`_
+`mrmode <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L3>`_
   Undocumented
 
 
@@ -632,12 +790,24 @@ h_apply_mrcc_pt2_monoexc
   D(t) =! D(t) +( B(t)*C(t))
 
 
-`normalize <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L358>`_
+`n_ex_exists <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L575>`_
+  Undocumented
+
+
+`n_hh_exists <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L573>`_
+  Undocumented
+
+
+`n_pp_exists <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L574>`_
+  Undocumented
+
+
+`normalize <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L348>`_
   Normalizes vector u
   u is expected to be aligned in memory.
 
 
-`nproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L283>`_
+`nproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L304>`_
   Number of current OpenMP threads
 
 
@@ -659,7 +829,7 @@ h_apply_mrcc_pt2_monoexc
   .br
 
 
-`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L128>`_
+`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L162>`_
   Compute C_new=C_old.S^-1/2 orthogonalization.
   .br
   overlap : overlap matrix
@@ -677,6 +847,19 @@ h_apply_mrcc_pt2_monoexc
   .br
 
 
+`ortho_qr <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L128>`_
+  Orthogonalization using Q.R factorization
+  .br
+  A : matrix to orthogonalize
+  .br
+  LDA : leftmost dimension of A
+  .br
+  n : Number of rows of A
+  .br
+  m : Number of columns of A
+  .br
+
+
 `overlap_a_b_c <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/one_e_integration.irp.f#L35>`_
   Undocumented
 
@@ -707,6 +890,10 @@ h_apply_mrcc_pt2_monoexc
   Undocumented
 
 
+`pp_exists <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1183>`_
+  Undocumented
+
+
 `progress_active <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L29>`_
   Current status for displaying progress bars. Global variable.
 
@@ -727,6 +914,14 @@ h_apply_mrcc_pt2_monoexc
   Current status for displaying progress bars. Global variable.
 
 
+`psi_non_ref_sorted <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L609>`_
+  Undocumented
+
+
+`psi_non_ref_sorted_idx <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L610>`_
+  Undocumented
+
+
 `psi_ref_lock <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L4>`_
   Locks on ref determinants to fill delta_ij
 
@@ -735,6 +930,10 @@ h_apply_mrcc_pt2_monoexc
   Recenter two polynomials
 
 
+`rho_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L618>`_
+  Undocumented
+
+
 `rint <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/integration.irp.f#L436>`_
   .. math::
   .br
@@ -762,10 +961,6 @@ h_apply_mrcc_pt2_monoexc
   Undocumented
 
 
-`run_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_general.irp.f#L1>`_
-  Undocumented
-
-
 `run_progress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L45>`_
   Display a progress bar with documentation of what is happening
 
@@ -774,7 +969,15 @@ h_apply_mrcc_pt2_monoexc
   Undocumented
 
 
-`set_generators_bitmasks_as_holes_and_particles <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_general.irp.f#L59>`_
+`searchdet <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L337>`_
+  Undocumented
+
+
+`searchexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L388>`_
+  Undocumented
+
+
+`set_generators_bitmasks_as_holes_and_particles <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_general.irp.f#L2>`_
   Undocumented
 
 
@@ -790,7 +993,7 @@ h_apply_mrcc_pt2_monoexc
   to be in integer*8 format
 
 
-`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L548>`_
+`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L585>`_
   Undocumented
 
 
@@ -800,6 +1003,14 @@ h_apply_mrcc_pt2_monoexc
   contains the new order of the elements.
 
 
+`sort_det <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L417>`_
+  Undocumented
+
+
+`sort_exc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L453>`_
+  Undocumented
+
+
 `start_progress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L1>`_
   Starts the progress bar
 
@@ -817,18 +1028,37 @@ h_apply_mrcc_pt2_monoexc
   .br
 
 
-`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L326>`_
+`tamise_exc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L495>`_
+  Uncodumented : TODO
+
+
+`transpose <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/transpose.irp.f#L2>`_
+  Transpose input matrix A into output matrix B
+
+
+`u_0_h_u_0_mrcc_nstates <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L374>`_
+  Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
+  .br
+  n : number of determinants
+  .br
+
+
+`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L334>`_
   Compute <u|u>
 
 
-`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L299>`_
+`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L320>`_
   Compute <u|v>
 
 
-`wall_time <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L268>`_
+`unsortedsearchdet <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L368>`_
+  Undocumented
+
+
+`wall_time <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L289>`_
   The equivalent of cpu_time, but for the wall time.
 
 
-`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L243>`_
+`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L264>`_
   Write the last git commit in file iunit.
 

plugins/MRCC_Utils/amplitudes.irp.f

@@ -66,9 +66,18 @@
 
 END_PROVIDER
 
+BEGIN_PROVIDER [ integer, n_exc_active_sze ]
+ implicit none
+ BEGIN_DOC
+ ! Dimension of arrays to avoid zero-sized arrays
+ END_DOC
+ n_exc_active_sze = max(n_exc_active,1)
+END_PROVIDER
 
- BEGIN_PROVIDER [ integer, active_excitation_to_determinants_idx, (0:N_det_ref+1, n_exc_active) ]
+
-&BEGIN_PROVIDER [ double precision, active_excitation_to_determinants_val, (N_states,N_det_ref+1, n_exc_active) ]
+
+ BEGIN_PROVIDER [ integer, active_excitation_to_determinants_idx, (0:N_det_ref+1, n_exc_active_sze) ]
+&BEGIN_PROVIDER [ double precision, active_excitation_to_determinants_val, (N_states,N_det_ref+1, n_exc_active_sze) ]
  implicit none
  BEGIN_DOC
  ! Sparse matrix A containing the matrix to transform the active excitations to
@@ -81,6 +90,7 @@ END_PROVIDER
  logical                        :: ok
  integer, external              :: searchDet
 
+ PROVIDE psi_non_ref_sorted_idx psi_ref_coef 
 
  !$OMP PARALLEL default(none) shared(psi_non_ref, hh_exists, pp_exists, N_int,&
      !$OMP   active_excitation_to_determinants_val, active_excitation_to_determinants_idx)&
@@ -117,6 +127,7 @@ END_PROVIDER
        wk += 1
        do s=1,N_states
         active_excitation_to_determinants_val(s,wk, ppp) = psi_ref_coef(lref(i), s)
+
        enddo
        active_excitation_to_determinants_idx(wk, ppp) = i
      else if(lref(i) < 0) then
@@ -136,10 +147,10 @@ END_PROVIDER
 END_PROVIDER
 
 
- BEGIN_PROVIDER [ integer, mrcc_AtA_ind, (N_det_ref * n_exc_active) ]
+ BEGIN_PROVIDER [ integer, mrcc_AtA_ind, (N_det_ref * n_exc_active_sze) ]
-&BEGIN_PROVIDER [ double precision, mrcc_AtA_val, (N_states, N_det_ref * n_exc_active) ]
+&BEGIN_PROVIDER [ double precision, mrcc_AtA_val, (N_states, N_det_ref * n_exc_active_sze) ]
-&BEGIN_PROVIDER [ integer, mrcc_col_shortcut, (n_exc_active) ]
+&BEGIN_PROVIDER [ integer, mrcc_col_shortcut, (n_exc_active_sze) ]
-&BEGIN_PROVIDER [ integer, mrcc_N_col, (n_exc_active) ]
+&BEGIN_PROVIDER [ integer, mrcc_N_col, (n_exc_active_sze) ]
  implicit none
  BEGIN_DOC
  ! A is active_excitation_to_determinants in At.A
@@ -149,7 +160,7 @@ END_PROVIDER
  double precision, allocatable  :: t(:), A_val_mwen(:,:), As2_val_mwen(:,:)
  integer, allocatable           :: A_ind_mwen(:)
  double precision               :: sij
- PROVIDE psi_non_ref 
+ PROVIDE psi_non_ref active_excitation_to_determinants_val
 
  mrcc_AtA_ind(:) = 0
  mrcc_AtA_val(:,:) = 0.d0
@@ -157,7 +168,6 @@ END_PROVIDER
  mrcc_N_col(:) = 0
  AtA_size = 0
 
-
   !$OMP PARALLEL default(none) shared(k, active_excitation_to_determinants_idx,&
       !$OMP   active_excitation_to_determinants_val, hh_nex)         &
       !$OMP private(at_row, a_col, t, i, r1, r2, wk, A_ind_mwen, A_val_mwen,&
@@ -170,7 +180,6 @@ END_PROVIDER
   do at_roww = 1, n_exc_active ! hh_nex
     at_row = active_pp_idx(at_roww)
     wk = 0
-    if(mod(at_roww, 100) == 0) print *, "AtA", at_row, "/", hh_nex
 
     do a_coll = 1, n_exc_active
       a_col = active_pp_idx(a_coll)
@@ -224,7 +233,7 @@ END_PROVIDER
   deallocate (A_ind_mwen, A_val_mwen, As2_val_mwen, t)
   !$OMP END PARALLEL
 
-  print *, "ATA SIZE", ata_size
+  print *, "At.A SIZE", ata_size
 
 END_PROVIDER
 

plugins/MRCC_Utils/davidson.irp.f

@@ -829,7 +829,9 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
             state_ok(k) = (dabs(s2(k)-expected_s2) < 0.6d0)
           enddo
       else
-        state_ok(k) = .True.
+        do k=1,size(state_ok)
+          state_ok(k) = .True.
+        enddo
       endif
 
       do k=1,shift2
@@ -908,30 +910,30 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
       ! -----------------------
 
       do k=1,N_st_diag
-        if (state_ok(k)) then
+!        if (state_ok(k)) then
           do i=1,sze
             U(i,shift2+k) = (lambda(k) * U(i,shift2+k) - W(i,shift2+k) )      &
                 * (1.d0 + s2(k) * U(i,shift2+k) - S(i,shift2+k) - S_z2_Sz &
               )/max(H_jj(i) - lambda (k),1.d-2)
           enddo
-        else
+!        else
-          ! Randomize components with bad <S2>
+!          ! Randomize components with bad <S2>
-            do i=1,sze-2,2
+!            do i=1,sze-2,2
-              call random_number(r1)
+!              call random_number(r1)
-              call random_number(r2)
+!              call random_number(r2)
-              r1 = dsqrt(-2.d0*dlog(r1))
+!              r1 = dsqrt(-2.d0*dlog(r1))
-              r2 = dtwo_pi*r2
+!              r2 = dtwo_pi*r2
-              U(i,shift2+k) = r1*dcos(r2)
+!              U(i,shift2+k) = r1*dcos(r2)
-              U(i+1,shift2+k) = r1*dsin(r2)
+!              U(i+1,shift2+k) = r1*dsin(r2)
-            enddo
+!            enddo
-            do i=sze-2+1,sze
+!            do i=sze-2+1,sze
-              call random_number(r1)
+!              call random_number(r1)
-              call random_number(r2)
+!              call random_number(r2)
-              r1 = dsqrt(-2.d0*dlog(r1))
+!              r1 = dsqrt(-2.d0*dlog(r1))
-              r2 = dtwo_pi*r2
+!              r2 = dtwo_pi*r2
-              U(i,shift2+k) = r1*dcos(r2)
+!              U(i,shift2+k) = r1*dcos(r2)
-            enddo
+!            enddo
-        endif
+!        endif
 
         if (k <= N_st) then
           residual_norm(k) = u_dot_u(U(1,shift2+k),sze)
@@ -1040,6 +1042,7 @@ subroutine H_S2_u_0_mrcc_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,istate_i
   call sort_dets_ab_v(keys_tmp, sorted(1,1,1), sort_idx(1,1), shortcut(0,1), version(1,1,1), n, Nint)
   call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint)
 
+  PROVIDE delta_ij_s2 
   !$OMP PARALLEL DEFAULT(NONE)                                       &
       !$OMP PRIVATE(i,hij,s2,j,k,jj,vt,st,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)&
       !$OMP SHARED(n,keys_tmp,ut,Nint,v_0,s_0,sorted,shortcut,sort_idx,version,N_st,N_st_8, &

plugins/MRCC_Utils/mrcc_utils.irp.f

@@ -33,6 +33,7 @@ END_PROVIDER
       if (ihpsi_current(k) == 0.d0) then
         ihpsi_current(k) = 1.d-32
       endif
+!      lambda_mrcc(k,i) = psi_non_ref_coef(i,k)/ihpsi_current(k) 
       lambda_mrcc(k,i) = min(-1.d-32,psi_non_ref_coef(i,k)/ihpsi_current(k) )
       lambda_pert = 1.d0 / (psi_ref_energy_diagonalized(k)-hii)
       if (lambda_pert / lambda_mrcc(k,i)  < 0.5d0) then
@@ -77,19 +78,6 @@ BEGIN_PROVIDER [ double precision, hij_mrcc, (N_det_non_ref,N_det_ref) ]
 
 END_PROVIDER
 
-! BEGIN_PROVIDER [ double precision, delta_ij, (N_states,N_det_non_ref,N_det_ref) ]
-!&BEGIN_PROVIDER [ double precision, delta_ii, (N_states,N_det_ref) ]
-! implicit none
-! BEGIN_DOC
-! ! Dressing matrix in N_det basis
-! END_DOC
-! integer :: i,j,m
-! delta_ij = 0.d0
-! delta_ii = 0.d0
-! call H_apply_mrcc(delta_ij,delta_ii,N_states,N_det_non_ref,N_det_ref)
-!
-!END_PROVIDER
-             
 
 BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det,N_states) ]
  implicit none
@@ -173,8 +161,8 @@ END_PROVIDER
    enddo
    call u_0_S2_u_0(CI_eigenvectors_s2_dressed,CI_eigenvectors_dressed,N_det,psi_det,N_int,&
           N_states_diag,size(CI_eigenvectors_dressed,1))
-   deallocate (eigenvectors,eigenvalues)
 
+   deallocate (eigenvectors,eigenvalues)
      
    else if (diag_algorithm == "Lapack") then
      
@@ -699,14 +687,12 @@ END_PROVIDER
   allocate(rho_mrcc_init(N_det_non_ref))
   allocate(x_new(hh_nex))
   allocate(x(hh_nex), AtB(hh_nex))
-  x = 0d0
-        
 
   do s=1,N_states
 
     AtB(:) = 0.d0
     !$OMP PARALLEL default(none) shared(k, psi_non_ref_coef, active_excitation_to_determinants_idx,&
-        !$OMP   active_excitation_to_determinants_val, x, N_det_ref, hh_nex, N_det_non_ref)          &
+        !$OMP   active_excitation_to_determinants_val, N_det_ref, hh_nex, N_det_non_ref)          &
         !$OMP private(at_row, a_col, i, j, r1, r2, wk, A_ind_mwen, A_val_mwen, a_coll, at_roww)&
         !$OMP shared(N_states,mrcc_col_shortcut, mrcc_N_col, AtB, mrcc_AtA_val, mrcc_AtA_ind, s, n_exc_active, active_pp_idx)
     
@@ -762,21 +748,19 @@ END_PROVIDER
     end do
     deallocate(lref)
 
+    do i=1,N_det_non_ref
+      rho_mrcc(i,s) = rho_mrcc_init(i) 
+    enddo
+
     x_new = x
     
     double precision               :: factor, resold
     factor = 1.d0
     resold = huge(1.d0)
 
-    do k=0,hh_nex*hh_nex
+    do k=0,10*hh_nex
-      !$OMP PARALLEL default(shared) private(cx, i, a_col, a_coll)
+      res = 0.d0
-      
+      !$OMP PARALLEL default(shared) private(cx, i, a_col, a_coll) reduction(+:res)
-      !$OMP DO
-      do i=1,N_det_non_ref
-        rho_mrcc(i,s) = rho_mrcc_init(i) 
-      enddo
-      !$OMP END DO NOWAIT
-      
       !$OMP DO
       do a_coll = 1, n_exc_active
         a_col = active_pp_idx(a_coll)
@@ -785,23 +769,12 @@ END_PROVIDER
           cx = cx + x(mrcc_AtA_ind(i)) * mrcc_AtA_val(s,i)
         end do
         x_new(a_col) = AtB(a_col) + cx * factor
-      end do
-      !$OMP END DO
-
-      !$OMP END PARALLEL
-      
-      
-      res = 0.d0
-      do a_coll=1,n_exc_active
-        a_col = active_pp_idx(a_coll)
-        do j=1,N_det_non_ref
-          i = active_excitation_to_determinants_idx(j,a_coll)
-          if (i==0) exit
-          rho_mrcc(i,s) = rho_mrcc(i,s) + active_excitation_to_determinants_val(s,j,a_coll) * X_new(a_col)
-        enddo
         res = res + (X_new(a_col) - X(a_col))*(X_new(a_col) - X(a_col))
         X(a_col) = X_new(a_col)
       end do
+      !$OMP END DO
+      !$OMP END PARALLEL
+      
       if (res > resold) then
         factor = factor * 0.5d0
       endif
@@ -811,7 +784,21 @@ END_PROVIDER
         print *, "res ", k, res
       end if
       
-      if(res < 1d-12) exit
+      if(res < 1d-10) exit
+    end do
+    dIj_unique(1:size(X), s) = X(1:size(X))
+
+  enddo
+
+  do s=1,N_states
+
+    do a_coll=1,n_exc_active
+      a_col = active_pp_idx(a_coll)
+      do j=1,N_det_non_ref
+        i = active_excitation_to_determinants_idx(j,a_coll)
+        if (i==0) exit
+        rho_mrcc(i,s) = rho_mrcc(i,s) + active_excitation_to_determinants_val(s,j,a_coll) * dIj_unique(a_col,s)
+      enddo
     end do
 
     norm = 0.d0
@@ -825,122 +812,11 @@ END_PROVIDER
     enddo
     ! Norm now contains the norm of Psi + A.X
     
-    print *, k, "res : ", res, "norm : ", sqrt(norm)
+    print *, "norm : ", sqrt(norm)
+   enddo
      
-!---------------
-! double precision               :: e_0, overlap
-! double precision, allocatable  :: u_0(:)
-! integer(bit_kind), allocatable :: keys_tmp(:,:,:)
-! allocate (u_0(N_det), keys_tmp(N_int,2,N_det) )
-! k=0
-! overlap = 0.d0
-! do i=1,N_det_ref
-!   k = k+1
-!   u_0(k) = psi_ref_coef(i,1)
-!   keys_tmp(:,:,k) = psi_ref(:,:,i)
-!   overlap += u_0(k)*psi_ref_coef(i,1)
-! enddo
-! norm = 0.d0
-! do i=1,N_det_non_ref
-!   k = k+1
-!   u_0(k) = psi_non_ref_coef(i,1)
-!   keys_tmp(:,:,k) = psi_non_ref(:,:,i)
-!   overlap += u_0(k)*psi_non_ref_coef(i,1)
-! enddo
-! 
-! call u_0_H_u_0(e_0,u_0,N_det,keys_tmp,N_int,1,N_det)
-! print *,  'Energy of |Psi_CASSD> : ', e_0 + nuclear_repulsion, overlap
-!
-! k=0
-! overlap = 0.d0
-! do i=1,N_det_ref
-!   k = k+1
-!   u_0(k) = psi_ref_coef(i,1)
-!   keys_tmp(:,:,k) = psi_ref(:,:,i)
-!   overlap += u_0(k)*psi_ref_coef(i,1)
-! enddo
-! norm = 0.d0
-! do i=1,N_det_non_ref
-!   k = k+1
-!   ! f is such that f.\tilde{c_i} = c_i
-!   f = psi_non_ref_coef(i,1) / rho_mrcc(i,1)
-!   
-!   ! Avoid numerical instabilities
-!   f = min(f,2.d0)
-!   f = max(f,-2.d0)
-!
-!   f = 1.d0
-!
-!   u_0(k) = rho_mrcc(i,1)*f
-!   keys_tmp(:,:,k) = psi_non_ref(:,:,i)
-!   norm += u_0(k)**2
-!   overlap += u_0(k)*psi_non_ref_coef(i,1)
-! enddo
-! 
-! call u_0_H_u_0(e_0,u_0,N_det,keys_tmp,N_int,1,N_det)
-! print *,  'Energy of |(1+T)Psi_0> : ', e_0 + nuclear_repulsion, overlap
-!
-! f = 1.d0/norm
-! norm = 1.d0
-! do i=1,N_det_ref
-!  norm = norm - psi_ref_coef(i,s)*psi_ref_coef(i,s)
-! enddo
-! f = dsqrt(f*norm)
-! overlap = norm
-! do i=1,N_det_non_ref
-!   u_0(k) = rho_mrcc(i,1)*f
-!   overlap += u_0(k)*psi_non_ref_coef(i,1)
-! enddo
-!
-! call u_0_H_u_0(e_0,u_0,N_det,keys_tmp,N_int,1,N_det)
-! print *,  'Energy of |(1+T)Psi_0> (normalized) : ', e_0 + nuclear_repulsion,  overlap
-!
-! k=0
-! overlap = 0.d0
-! do i=1,N_det_ref
-!   k = k+1
-!   u_0(k) = psi_ref_coef(i,1)
-!   keys_tmp(:,:,k) = psi_ref(:,:,i)
-!   overlap += u_0(k)*psi_ref_coef(i,1)
-! enddo
-! norm = 0.d0
-! do i=1,N_det_non_ref
-!   k = k+1
-!   ! f is such that f.\tilde{c_i} = c_i
-!   f = psi_non_ref_coef(i,1) / rho_mrcc(i,1)
-!   
-!   ! Avoid numerical instabilities
-!   f = min(f,2.d0)
-!   f = max(f,-2.d0)
-!
-!   u_0(k) = rho_mrcc(i,1)*f
-!   keys_tmp(:,:,k) = psi_non_ref(:,:,i)
-!   norm += u_0(k)**2
-!   overlap += u_0(k)*psi_non_ref_coef(i,1)
-! enddo
-! 
-! call u_0_H_u_0(e_0,u_0,N_det,keys_tmp,N_int,1,N_det)
-! print *,  'Energy of |(1+T)Psi_0> (mu_i): ', e_0 + nuclear_repulsion, overlap
-!
-! f = 1.d0/norm
-! norm = 1.d0
-! do i=1,N_det_ref
-!  norm = norm - psi_ref_coef(i,s)*psi_ref_coef(i,s)
-! enddo
-! overlap = norm
-! f = dsqrt(f*norm)
-! do i=1,N_det_non_ref
-!   u_0(k) = rho_mrcc(i,1)*f
-!   overlap += u_0(k)*psi_non_ref_coef(i,1)
-! enddo
-!
-! call u_0_H_u_0(e_0,u_0,N_det,keys_tmp,N_int,1,N_det)
-! print *,  'Energy of |(1+T)Psi_0> (normalized mu_i) : ', e_0 + nuclear_repulsion, overlap
-!
-! deallocate(u_0, keys_tmp)
-!
-!---------------
         
+   do s=1,N_states
      norm = 0.d0
      double precision               :: f
      do i=1,N_det_non_ref
@@ -948,12 +824,16 @@ END_PROVIDER
          rho_mrcc(i,s) = 1.d-32
        endif
 
-       ! f is such that f.\tilde{c_i} = c_i
+       if (lambda_type == 2) then
-       f = psi_non_ref_coef(i,s) / rho_mrcc(i,s)
+         f = 1.d0
+       else
+        ! f is such that f.\tilde{c_i} = c_i
+        f = psi_non_ref_coef(i,s) / rho_mrcc(i,s)
 
-       ! Avoid numerical instabilities
+        ! Avoid numerical instabilities
-       f = min(f,2.d0)
+        f = min(f,2.d0)
-       f = max(f,-2.d0)
+        f = max(f,-2.d0)
+      endif
 
        norm = norm + f*f *rho_mrcc(i,s)*rho_mrcc(i,s)
        rho_mrcc(i,s) = f
@@ -988,7 +868,6 @@ END_PROVIDER
      ! rho_mrcc now contains the product of the scaling factors and the
      ! normalization constant
     
-    dIj_unique(1:size(X), s) = X(1:size(X))
   end do
 
 END_PROVIDER

plugins/MRCC_Utils/multi_state.irp.f

@@ -0,0 +1,101 @@
+subroutine multi_state(CI_electronic_energy_dressed_,CI_eigenvectors_dressed_,LDA)
+  implicit none
+  BEGIN_DOC
+  ! Multi-state mixing
+  END_DOC
+  integer, intent(in)            :: LDA
+  double precision, intent(inout) :: CI_electronic_energy_dressed_(N_states)
+  double precision, intent(inout) :: CI_eigenvectors_dressed_(LDA,N_states)
+  double precision, allocatable  :: h(:,:,:), s(:,:), Psi(:,:), H_Psi(:,:,:), H_jj(:)
+  
+  allocate( h(N_states,N_states,0:N_states), s(N_states,N_states) )
+  allocate( Psi(LDA,N_states), H_Psi(LDA,N_states,0:N_states) )
+  allocate (H_jj(LDA) )
+  
+!    e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)/u_dot_u(u_0(1,i),n)
+
+  integer                        :: i,j,k,istate
+  double precision :: U(N_states,N_states), Vt(N_states,N_states), D(N_states)
+  double precision, external :: diag_H_mat_elem
+  do istate=1,N_states
+    do i=1,N_det
+      H_jj(i) = diag_H_mat_elem(psi_det(1,1,i),N_int)
+    enddo
+
+    do i=1,N_det_ref
+      H_jj(idx_ref(i)) +=  delta_ii(istate,i)
+    enddo
+  
+    do k=1,N_states
+      do i=1,N_det
+        Psi(i,k) = CI_eigenvectors_dressed_(i,k)
+      enddo
+    enddo
+    call H_u_0_mrcc_nstates(H_Psi(1,1,istate),Psi,H_jj,N_det,psi_det,N_int,istate,N_states,LDA)
+
+    do k=1,N_states
+      do i=1,N_states
+        double precision, external :: u_dot_v
+        h(i,k,istate) = u_dot_v(Psi(1,i), H_Psi(1,k,istate), N_det)
+      enddo
+    enddo
+  enddo
+
+  do k=1,N_states
+    do i=1,N_states
+      s(i,k) = u_dot_v(Psi(1,i), Psi(1,k), N_det)
+    enddo
+  enddo
+
+  print *,  s(:,:)
+  print *,  ''
+
+  h(:,:,0) = h(:,:,1)
+  do istate=2,N_states
+    U(:,:) = h(:,:,0)
+    call dgemm('N','N',N_states,N_states,N_states,1.d0,&
+      U, size(U,1), h(1,1,istate), size(h,1), 0.d0, &
+      h(1,1,0), size(Vt,1))
+  enddo
+
+  call svd(h(1,1,0), size(h,1), U, size(U,1), D, Vt, size(Vt,1), N_states, N_states)
+  do k=1,N_states
+    D(k) = D(k)**(1./dble(N_states))
+    if (D(k) > 0.d0) then
+      D(k) = -D(k)
+    endif
+  enddo
+
+  do j=1,N_states
+    do i=1,N_states
+      h(i,j,0) = 0.d0
+      do k=1,N_states
+        h(i,j,0) += U(i,k) * D(k) * Vt(k,j)
+      enddo
+    enddo
+  enddo
+
+  print *,  h(:,:,0)
+  print *,''
+
+  integer :: LWORK, INFO
+  double precision, allocatable :: WORK(:)
+  LWORK=3*N_states
+  allocate (WORK(LWORK))
+  call dsygv(1, 'V', 'U', N_states, h(1,1,0), size(h,1), s, size(s,1), D, WORK, LWORK, INFO)
+  deallocate(WORK)
+
+   do j=1,N_states
+     do i=1,N_det
+       CI_eigenvectors_dressed_(i,j) = 0.d0
+       do k=1,N_states
+         CI_eigenvectors_dressed_(i,j) += Psi(i,k) * h(k,j,0)
+       enddo
+     enddo
+     CI_electronic_energy_dressed_(j) = D(j)
+   enddo
+
+
+  deallocate (h,s, H_jj)
+  deallocate( Psi, H_Psi )
+end

plugins/MRPT_Utils/EZFIO.cfg

@@ -5,23 +5,3 @@ interface: ezfio,provider,ocaml
 default: True
 
 
-[save_heff_eigenvectors]
-type: logical
-doc: If true, you save the eigenvectors of the effective hamiltonian
-interface: ezfio,provider,ocaml
-default: False
-
-
-[pure_state_specific_mrpt2]
-type: logical
-doc: If true, diagonalize the dressed matrix for each state and do a state following of the initial states
-interface: ezfio,provider,ocaml
-default: True
-
-
-[N_states_diag_heff]
-type: States_number
-doc: Number of eigenvectors obtained with the effective hamiltonian
-interface: ezfio,provider,ocaml
-default: 1
-

plugins/MRPT_Utils/ezfio_interface.irp.f

@@ -1,6 +1,10 @@
 ! DO NOT MODIFY BY HAND
 ! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py
+<<<<<<< HEAD
 ! from file /home/giner/qp_fork/quantum_package/src/MRPT_Utils/EZFIO.cfg
+=======
+! from file /home/scemama/quantum_package/src/MRPT_Utils/EZFIO.cfg
+>>>>>>> 4a552cc8fe36ae7c8c86eb714c2f032b44330ea0
 
 
 BEGIN_PROVIDER [ logical, do_third_order_1h1p  ]
@@ -21,6 +25,7 @@ BEGIN_PROVIDER [ logical, do_third_order_1h1p  ]
   endif
 
 END_PROVIDER
+<<<<<<< HEAD
 
 BEGIN_PROVIDER [ logical, save_heff_eigenvectors  ]
   implicit none
@@ -78,3 +83,5 @@ BEGIN_PROVIDER [ logical, pure_state_specific_mrpt2  ]
   endif
 
 END_PROVIDER
+=======
+>>>>>>> 4a552cc8fe36ae7c8c86eb714c2f032b44330ea0

plugins/MRPT_Utils/mrpt_utils.irp.f

@@ -1,5 +1,5 @@
 
- BEGIN_PROVIDER [ double precision, delta_ij, (N_det_ref,N_det_ref,N_states) ]
+ BEGIN_PROVIDER [ double precision, delta_ij, (N_det,N_det,N_states) ]
 &BEGIN_PROVIDER [ double precision, second_order_pt_new, (N_states) ]
 &BEGIN_PROVIDER [ double precision, second_order_pt_new_1h, (N_states) ]
 &BEGIN_PROVIDER [ double precision, second_order_pt_new_1p, (N_states) ]
@@ -11,7 +11,7 @@
 &BEGIN_PROVIDER [ double precision, second_order_pt_new_2h2p, (N_states) ]
  implicit none
  BEGIN_DOC
- ! Dressing matrix in N_det_ref basis
+ ! Dressing matrix in N_det basis
  END_DOC
  integer :: i,j,m
  integer :: i_state
@@ -21,18 +21,17 @@
 
  delta_ij = 0.d0
 
- allocate (delta_ij_tmp(N_det_ref,N_det_ref,N_states))
+ allocate (delta_ij_tmp(N_det,N_det,N_states))
 
 
  ! 1h 
  delta_ij_tmp = 0.d0
- call H_apply_mrpt_1h(delta_ij_tmp,N_det_ref)
+ call H_apply_mrpt_1h(delta_ij_tmp,N_det)
  accu = 0.d0
  do i_state = 1, N_states
- do i = 1, N_det_ref
+ do i = 1, N_det
-   write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,i_state)
+  do j = 1, N_det
-  do j = 1, N_det_ref
+   accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
-   accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
    delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
   enddo
  enddo
@@ -40,243 +39,169 @@
  enddo
  print*, '1h   = ',accu
  
-   ! 1p 
+ ! 1p 
-   delta_ij_tmp = 0.d0
+ delta_ij_tmp = 0.d0
-   call H_apply_mrpt_1p(delta_ij_tmp,N_det_ref)
+ call H_apply_mrpt_1p(delta_ij_tmp,N_det)
-   accu = 0.d0
+ accu = 0.d0
-   do i_state = 1, N_states
+ do i_state = 1, N_states
-   do i = 1, N_det_ref
+ do i = 1, N_det
-     write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,i_state)
+  do j = 1, N_det
-    do j = 1, N_det_ref
+   accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
-!    print*, accu
+   delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
-!    print*,delta_ij_tmp(j,i,i_state) , psi_ref_coef(i,i_state) , psi_ref_coef(j,i_state)
+  enddo
-     accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
+ enddo
-     delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
+ second_order_pt_new_1p(i_state) = accu(i_state) 
-    enddo
+ enddo
-   enddo
+ print*, '1p   = ',accu
-   second_order_pt_new_1p(i_state) = accu(i_state) 
-   enddo
-   print*, '1p   = ',accu
 
-   ! 1h1p 
+ ! 1h1p 
-   delta_ij_tmp = 0.d0
+ delta_ij_tmp = 0.d0
-   call H_apply_mrpt_1h1p(delta_ij_tmp,N_det_ref)
+ call H_apply_mrpt_1h1p(delta_ij_tmp,N_det)
-   accu = 0.d0
+ double precision :: e_corr_from_1h1p_singles(N_states)
-   do i_state = 1, N_states
+!call give_singles_and_partial_doubles_1h1p_contrib(delta_ij_tmp,e_corr_from_1h1p_singles)
-   do i = 1, N_det_ref
+!call give_1h1p_only_doubles_spin_cross(delta_ij_tmp)
-     write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,i_state)
+ accu = 0.d0
-    do j = 1, N_det_ref
+ do i_state = 1, N_states
-     accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
+ do i = 1, N_det
-     delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
+  do j = 1, N_det
-    enddo
+   accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
-   enddo
+   delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
-   double precision :: accu_diag,accu_non_diag
+  enddo
-   accu_diag = 0.d0 
+ enddo
-   accu_non_diag = 0.d0
+ second_order_pt_new_1h1p(i_state) = accu(i_state) 
-   do i = 1, N_det_ref
+ enddo
-    accu_diag += delta_ij_tmp(i,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(i,i_state)
+ print*, '1h1p = ',accu
-    do j = 1, N_det_ref
-     if(i == j)cycle
-     accu_non_diag += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
-    enddo 
-   enddo
-   second_order_pt_new_1h1p(i_state) = accu(i_state) 
-   enddo
-  !double precision :: neutral, ionic
-  !neutral = 0.d0
-  !do i = 1, 2 
-  ! do j = 1, N_det_ref
-  !  neutral += psi_ref_coef(j,1) * delta_ij_tmp(j,i,1) * psi_ref_coef(i,1)
-  ! enddo
-  !enddo
-  !do i = 3, 4 
-  ! do j = 1, N_det_ref
-  !  ionic += psi_ref_coef(j,1) * delta_ij_tmp(j,i,1) * psi_ref_coef(i,1)
-  ! enddo
-  !enddo
-  !neutral = delta_ij_tmp(1,1,1) * psi_ref_coef(1,1)**2 + delta_ij_tmp(2,2,1) * psi_ref_coef(2,1)**2 & 
-  !        + delta_ij_tmp(1,2,1) * psi_ref_coef(1,1)* psi_ref_coef(2,1) + delta_ij_tmp(2,1,1) * psi_ref_coef(1,1)* psi_ref_coef(2,1)
-  !ionic   = delta_ij_tmp(3,3,1) * psi_ref_coef(3,1)**2 + delta_ij_tmp(4,4,1) * psi_ref_coef(4,1)**2 & 
-  !        + delta_ij_tmp(3,4,1) * psi_ref_coef(3,1)* psi_ref_coef(4,1) + delta_ij_tmp(4,3,1) * psi_ref_coef(3,1)* psi_ref_coef(4,1)
-  !neutral = delta_ij_tmp(1,1,1) 
-  !ionic   = delta_ij_tmp(3,3,1) 
-  !print*, 'neutral = ',neutral
-  !print*, 'ionic   = ',ionic
-   print*, '1h1p = ',accu
 
-  !! 1h1p third order
+ ! 1h1p third order
-  !if(do_third_order_1h1p)then
+ if(do_third_order_1h1p)then
-  ! delta_ij_tmp = 0.d0
+  delta_ij_tmp = 0.d0
-  ! call give_1h1p_sec_order_singles_contrib(delta_ij_tmp)
+  call give_1h1p_sec_order_singles_contrib(delta_ij_tmp)
-  ! accu = 0.d0
+  accu = 0.d0
-  ! do i_state = 1, N_states
+  do i_state = 1, N_states
-  ! do i = 1, N_det_ref
+  do i = 1, N_det
-  !  write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,i_state)
+   do j = 1, N_det
-  !  do j = 1, N_det_ref
+    accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
-  !   accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
+    delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
-  !   delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
+   enddo
-  !  enddo
+  enddo
-  ! enddo
+  second_order_pt_new_1h1p(i_state) = accu(i_state) 
-  ! second_order_pt_new_1h1p(i_state) = accu(i_state) 
+  enddo
-  ! enddo
+  print*, '1h1p(3)',accu
-  ! print*, '1h1p(3)',accu
+ endif
-  !endif
 
-   ! 2h   
+ ! 2h   
-   delta_ij_tmp = 0.d0
+ delta_ij_tmp = 0.d0
-   call H_apply_mrpt_2h(delta_ij_tmp,N_det_ref)
+ call H_apply_mrpt_2h(delta_ij_tmp,N_det)
-   accu = 0.d0
+ accu = 0.d0
-   do i_state = 1, N_states
+ do i_state = 1, N_states
-   do i = 1, N_det_ref
+ do i = 1, N_det
-     write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,i_state)
+  do j = 1, N_det
-    do j = 1, N_det_ref
+   accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
-     accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
+   delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
-     delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
+  enddo
-    enddo
+ enddo
-   enddo
+ second_order_pt_new_2h(i_state) = accu(i_state) 
-   second_order_pt_new_2h(i_state) = accu(i_state) 
+ enddo
-   enddo
+ print*, '2h   = ',accu
-   print*, '2h   = ',accu
 
-   ! 2p   
+ ! 2p   
-   delta_ij_tmp = 0.d0
+ delta_ij_tmp = 0.d0
-   call H_apply_mrpt_2p(delta_ij_tmp,N_det_ref)
+ call H_apply_mrpt_2p(delta_ij_tmp,N_det)
-   accu = 0.d0
+ accu = 0.d0
-   do i_state = 1, N_states
+ do i_state = 1, N_states
-   do i = 1, N_det_ref
+ do i = 1, N_det
-     write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,i_state)
+  do j = 1, N_det
-    do j = 1, N_det_ref
+   accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
-     accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
+   delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
-     delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
+  enddo
-    enddo
+ enddo
-   enddo
+ second_order_pt_new_2p(i_state) = accu(i_state) 
-   second_order_pt_new_2p(i_state) = accu(i_state) 
+ enddo
-   enddo
+ print*, '2p   = ',accu
-   print*, '2p   = ',accu
 
-   ! 1h2p   
+ ! 1h2p   
-   delta_ij_tmp = 0.d0
+ delta_ij_tmp = 0.d0
-   call give_1h2p_contrib(delta_ij_tmp)
+!call give_1h2p_contrib(delta_ij_tmp)
-   !!!call H_apply_mrpt_1h2p(delta_ij_tmp,N_det_ref)
+ call H_apply_mrpt_1h2p(delta_ij_tmp,N_det)
-   accu = 0.d0
+ accu = 0.d0
-   do i_state = 1, N_states
+ do i_state = 1, N_states
-   do i = 1, N_det_ref
+ do i = 1, N_det
-     write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,i_state)
+  do j = 1, N_det
-    do j = 1, N_det_ref
+   accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
-     accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
+   delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
-     delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
+  enddo
-    enddo
+ enddo
-   enddo
+ second_order_pt_new_1h2p(i_state) = accu(i_state) 
-   second_order_pt_new_1h2p(i_state) = accu(i_state) 
+ enddo
-   enddo
+ print*, '1h2p = ',accu
-   print*, '1h2p = ',accu
 
-   ! 2h1p   
+ ! 2h1p   
-   delta_ij_tmp = 0.d0
+ delta_ij_tmp = 0.d0
-   call give_2h1p_contrib(delta_ij_tmp)
+!call give_2h1p_contrib(delta_ij_tmp)
-   !!!!call H_apply_mrpt_2h1p(delta_ij_tmp,N_det_ref)
+ call H_apply_mrpt_2h1p(delta_ij_tmp,N_det)
-   accu = 0.d0
+ accu = 0.d0
-   do i_state = 1, N_states
+ do i_state = 1, N_states
-   do i = 1, N_det_ref
+ do i = 1, N_det
-     write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,i_state)
+  do j = 1, N_det
-    do j = 1, N_det_ref
+   accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
-     accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
+   delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
-     delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
+  enddo
-    enddo
+ enddo
-   enddo
+ second_order_pt_new_2h1p(i_state) = accu(i_state) 
-   second_order_pt_new_2h1p(i_state) = accu(i_state) 
+ enddo
-   enddo
+ print*, '2h1p = ',accu
-   print*, '2h1p = ',accu
 
-   ! 2h2p   
+ ! 2h2p   
+!delta_ij_tmp = 0.d0
+!call H_apply_mrpt_2h2p(delta_ij_tmp,N_det)
+!accu = 0.d0
+!do i_state = 1, N_states
+!do i = 1, N_det
+! do j = 1, N_det
+!  accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
+!  delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
+! enddo
+!enddo
+!second_order_pt_new_2h2p(i_state) = accu(i_state) 
+!enddo
+!print*, '2h2p = ',accu
 
-   double precision :: contrib_2h2p(N_states)
+ double precision :: contrib_2h2p(N_states)
-   call give_2h2p(contrib_2h2p)
+ call give_2h2p(contrib_2h2p)
-   do i_state = 1, N_states
+ do i_state = 1, N_states
-    do i = 1, N_det_ref
+ do i = 1, N_det
-      delta_ij(i,i,i_state) += contrib_2h2p(i_state)
+   delta_ij(i,i,i_state) += contrib_2h2p(i_state)
-    enddo
+ enddo
-   second_order_pt_new_2h2p(i_state) = contrib_2h2p(i_state) 
+ second_order_pt_new_2h2p(i_state) = contrib_2h2p(i_state) 
-   enddo
+ enddo
-   print*, '2h2p = ',contrib_2h2p
+ print*, '2h2p = ',contrib_2h2p(1) 
-
-!  ! 2h2p   old fashion
-!  delta_ij_tmp = 0.d0
-!  call H_apply_mrpt_2h2p(delta_ij_tmp,N_det_ref)
-!  accu = 0.d0
-!  do i_state = 1, N_states
-!  do i = 1, N_det_ref
-!    write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,i_state)
-!   do j = 1, N_det_ref
-!    accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
-!    delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
-!   enddo
-!  enddo
-!  second_order_pt_new_2h2p(i_state) = accu(i_state) 
-!  enddo
-!  print*, '2h2p   = ',accu
  
 
  ! total  
  accu = 0.d0
- print*, 'naked matrix'
- double precision, allocatable :: hmatrix(:,:)
- double precision:: hij,h00
- allocate(hmatrix(N_det_ref, N_det_ref))
- call i_h_j(psi_ref(1,1,1),psi_ref(1,1,1),N_int,h00)
- do i = 1, N_det_ref
-  do j = 1, N_det_Ref
-   call i_h_j(psi_ref(1,1,i),psi_ref(1,1,j),N_int,hij)
-   hmatrix(i,j) = hij 
-  enddo
-  hmatrix(i,i) += - h00
- enddo
- do i = 1, N_det_ref
-  write(*,'(1000(F16.10,x))')hmatrix(i,:)
- enddo
- print*, ''
- print*, ''
- print*, ''
  do i_state = 1, N_states
-  print*,'state  ',i_state
+ do i = 1, N_det
-  do i = 1, N_det_ref
+! write(*,'(1000(F16.10,x))')delta_ij(i,:,:)
-   do j = 1, N_det_Ref
+  do j = i_state, N_det
-    call i_h_j(psi_ref(1,1,i),psi_ref(1,1,j),N_int,hij)
+   accu(i_state) += delta_ij(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
-    hmatrix(i,j) = hij 
-   enddo
-   hmatrix(i,i) += - h00
   enddo
-  do i = 1, N_det_ref
-   write(*,'(1000(F16.10,x))')delta_ij(i,:,i_state)
-   do j = 1 , N_det_ref
-    accu(i_state) += delta_ij(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
-    hmatrix(i,j)  += delta_ij(j,i,i_state)
-   enddo
-  enddo
-  second_order_pt_new(i_state) = accu(i_state) 
-  print*, 'total= ',accu(i_state)
-
-  do i = 1, N_det_ref
-   write(*,'(1000(F16.10,x))')hmatrix(i,:)
-  enddo
-  
  enddo
- deallocate(hmatrix)
+ second_order_pt_new(i_state) = accu(i_state) 
+ print*, 'total= ',accu(i_state)
+ enddo
 
 
 
 
 END_PROVIDER
 
- BEGIN_PROVIDER [double precision, Hmatrix_dressed_pt2_new, (N_det_ref,N_det_ref,N_states)]
+ BEGIN_PROVIDER [double precision, Hmatrix_dressed_pt2_new, (N_det,N_det,N_states)]
  implicit none
  integer :: i,j,i_state
- double precision :: hij
  do i_state = 1, N_states
-  do i = 1,N_det_ref
+  do i = 1,N_det
-   do j = 1,N_det_ref
+   do j = 1,N_det
-    call i_h_j(psi_ref(1,1,j),psi_ref(1,1,i),N_int,hij) 
+    Hmatrix_dressed_pt2_new(j,i,i_state) = H_matrix_all_dets(j,i) + delta_ij(j,i,i_state)
-    Hmatrix_dressed_pt2_new(j,i,i_state) = hij + delta_ij(j,i,i_state)
    enddo
   enddo
  enddo
@@ -284,29 +209,23 @@ END_PROVIDER
 
  
 
- BEGIN_PROVIDER [double precision, Hmatrix_dressed_pt2_new_symmetrized, (N_det_ref,N_det_ref,N_states)]
+ BEGIN_PROVIDER [double precision, Hmatrix_dressed_pt2_new_symmetrized, (N_det,N_det,N_states)]
  implicit none
  integer :: i,j,i_state
- double precision :: hij
- double precision :: accu(N_states)
- accu = 0.d0
  do i_state = 1, N_states
-  do i = 1,N_det_ref
+  do i = 1,N_det
-   do j = 1,N_det_ref
+   do j = i,N_det
-    call i_h_j(psi_ref(1,1,j),psi_ref(1,1,i),N_int,hij) 
+    Hmatrix_dressed_pt2_new_symmetrized(j,i,i_state) =  H_matrix_all_dets(j,i) & 
-    Hmatrix_dressed_pt2_new_symmetrized(j,i,i_state) =  hij & 
                                             + 0.5d0 * ( delta_ij(j,i,i_state) + delta_ij(i,j,i_state) )
-!   Hmatrix_dressed_pt2_new_symmetrized(i,j,i_state) =  Hmatrix_dressed_pt2_new_symmetrized(j,i,i_state) 
+    Hmatrix_dressed_pt2_new_symmetrized(i,j,i_state) =  Hmatrix_dressed_pt2_new_symmetrized(j,i,i_state) 
-    accu(i_State) += psi_ref_coef(i,i_State) * Hmatrix_dressed_pt2_new_symmetrized(j,i,i_state) * psi_ref_coef(j,i_State) 
    enddo
   enddo
  enddo
- print*, 'accu = ',accu + nuclear_repulsion
  END_PROVIDER 
 
-  BEGIN_PROVIDER [ double precision, CI_electronic_dressed_pt2_new_energy, (N_states_diag_heff) ]
+  BEGIN_PROVIDER [ double precision, CI_electronic_dressed_pt2_new_energy, (N_states_diag) ]
- &BEGIN_PROVIDER [ double precision, CI_dressed_pt2_new_eigenvectors, (N_det_ref,N_states) ]
+ &BEGIN_PROVIDER [ double precision, CI_dressed_pt2_new_eigenvectors, (N_det,N_states_diag) ]
- &BEGIN_PROVIDER [ double precision, CI_dressed_pt2_new_eigenvectors_s2, (N_states) ]
+ &BEGIN_PROVIDER [ double precision, CI_dressed_pt2_new_eigenvectors_s2, (N_states_diag) ]
   BEGIN_DOC
   ! Eigenvectors/values of the CI matrix
   END_DOC
@@ -317,25 +236,23 @@ END_PROVIDER
   logical, allocatable  :: good_state_array(:)
   double precision, allocatable :: s2_values_tmp(:)
   integer :: i_other_state
-  double precision, allocatable  :: eigenvectors(:,:), eigenvalues(:), hmatrix_tmp(:,:)
+  double precision, allocatable  :: eigenvectors(:,:), eigenvalues(:)
   integer :: i_state
   double precision :: s2,e_0
   integer                        :: i,j,k
   double precision, allocatable :: s2_eigvalues(:)
   double precision, allocatable :: e_array(:)
   integer, allocatable :: iorder(:)
-  double precision :: overlap(N_det_ref)
-  double precision, allocatable :: psi_tmp(:)
   
-  ! Guess values for the "N_states_diag_heff" states of the CI_dressed_pt2_new_eigenvectors 
+  ! Guess values for the "N_states_diag" states of the CI_dressed_pt2_new_eigenvectors 
-  do j=1,min(N_states,N_det_ref)
+  do j=1,min(N_states_diag,N_det)
-    do i=1,N_det_ref
+    do i=1,N_det
-      CI_dressed_pt2_new_eigenvectors(i,j) = psi_ref_coef(i,j)
+      CI_dressed_pt2_new_eigenvectors(i,j) = psi_coef(i,j)
     enddo
   enddo
 
-  do j=min(N_states,N_det_ref)+1,N_states_diag_heff
+  do j=N_det+1,N_states_diag
-    do i=1,N_det_ref
+    do i=1,N_det
       CI_dressed_pt2_new_eigenvectors(i,j) = 0.d0
     enddo
   enddo
@@ -345,165 +262,93 @@ END_PROVIDER
     print*, 'Davidson not yet implemented for the dressing ... '
     stop
     
-  else if (diag_algorithm == "Lapack") then
+   else if (diag_algorithm == "Lapack") then
-     allocate (eigenvectors(N_det_ref,N_det_ref))
-     allocate (eigenvalues(N_det_ref))
-     if(pure_state_specific_mrpt2)then
-      allocate (hmatrix_tmp(N_det_ref,N_det_ref))
-      allocate (iorder(N_det_ref))
-      allocate (psi_tmp(N_det_ref))
-      print*,''
-      print*,'***************************'
-      do i_state = 1, N_states !! Big loop over states
-       print*,''
-       print*,'Diagonalizing with the dressing for state',i_state
-       do i = 1, N_det_ref
-        do j = 1, N_det_ref
-         hmatrix_tmp(j,i) = Hmatrix_dressed_pt2_new_symmetrized(j,i,i_state)
-        enddo
-!       print*,i,hmatrix_tmp(i,i)+nuclear_repulsion
-       enddo
-       call lapack_diag(eigenvalues,eigenvectors,hmatrix_tmp,N_det_ref,N_det_ref)
-       write(*,'(A86)')'Looking for the most overlapping state within all eigenvectors of the dressed matrix'
-       print*,''
-       print*,'Calculating the overlap for ...'
-       do i = 1, N_det_ref
-        overlap(i) = 0.d0
-        iorder(i) = i
-        print*,'eigenvector',i
-        do j = 1, N_det_ref
-         overlap(i)+= psi_ref_coef(j,i_state) * eigenvectors(j,i)
-        enddo
-        overlap(i) = -dabs(overlap(i))
-        print*,'energy  = ',eigenvalues(i) + nuclear_repulsion
-        print*,'overlap = ',dabs(overlap(i))
-       enddo
-       print*,''
-       print*,'Sorting the eigenvectors per overlap'
-       call dsort(overlap,iorder,n_det_ref)
-       do j = 1, N_det_ref
-        print*,overlap(j),iorder(j)
-       enddo
-       print*,''
-       print*,'The most overlapping state is the ',iorder(1)
-       print*,'with the overlap of ',dabs(overlap(1))
-       print*,'and an energy of    ',eigenvalues(iorder(1)) + nuclear_repulsion
-       print*,'Calculating the S^2 value ...'
-       do i=1,N_det_ref
-         CI_dressed_pt2_new_eigenvectors(i,i_state) = eigenvectors(i,iorder(1))
-         psi_tmp(i) = eigenvectors(i,iorder(1))
-       enddo
-       CI_electronic_dressed_pt2_new_energy(i_state) = eigenvalues(iorder(1))
-       print*, 'CI_electronic_dressed_pt2_new_energy',CI_electronic_dressed_pt2_new_energy(i_state)
-       call u_0_S2_u_0(CI_dressed_pt2_new_eigenvectors_s2(i_state),psi_tmp,N_det_ref,psi_det,N_int,1,N_det_ref)
-       print*,'S^2      = ', CI_dressed_pt2_new_eigenvectors_s2(i_state)
-      enddo
-    !else if(state_average)then
-    !  print*,''
-    !  print*,'***************************'
-    !  print*,''
-    !  print*,'Doing state average dressings'
-    ! allocate (hmatrix_tmp(N_det_ref,N_det_ref))
-    ! hmatrix_tmp = 0.d0
-    ! do i_state = 1, N_states !! Big loop over states
-    !  do i = 1, N_det_ref
-    !   do j = 1, N_det_ref
-    !    hmatrix_tmp(j,i) += Hmatrix_dressed_pt2_new_symmetrized(j,i,i_state)
-    !   enddo
-    !  enddo
-    ! enddo
 
+     allocate (eigenvectors(size(H_matrix_all_dets,1),N_det))
+     allocate (eigenvalues(N_det))
+     call lapack_diag(eigenvalues,eigenvectors,                      &
+         H_matrix_all_dets,size(H_matrix_all_dets,1),N_det)
+     CI_electronic_energy(:) = 0.d0
+     if (s2_eig) then
+       i_state = 0
+       allocate (s2_eigvalues(N_det))
+       allocate(index_good_state_array(N_det),good_state_array(N_det))
+       good_state_array = .False.
+       call u_0_S2_u_0(s2_eigvalues,eigenvectors,N_det,psi_det,N_int,&
+         N_det,size(eigenvectors,1))
+       do j=1,N_det
+         ! Select at least n_states states with S^2 values closed to "expected_s2"
+         if(dabs(s2_eigvalues(j)-expected_s2).le.0.5d0)then
+           i_state +=1
+           index_good_state_array(i_state) = j
+           good_state_array(j) = .True.
+         endif
+         if(i_state.eq.N_states) then
+           exit
+         endif
+       enddo
+       if(i_state .ne.0)then
+         ! Fill the first "i_state" states that have a correct S^2 value
+         do j = 1, i_state
+           do i=1,N_det
+             CI_eigenvectors(i,j) = eigenvectors(i,index_good_state_array(j))
+           enddo
+           CI_electronic_energy(j) = eigenvalues(index_good_state_array(j))
+           CI_eigenvectors_s2(j) = s2_eigvalues(index_good_state_array(j))
+         enddo
+         i_other_state = 0
+         do j = 1, N_det
+           if(good_state_array(j))cycle
+           i_other_state +=1
+           if(i_state+i_other_state.gt.n_states_diag)then
+             exit
+           endif
+           do i=1,N_det
+             CI_eigenvectors(i,i_state+i_other_state) = eigenvectors(i,j)
+           enddo
+           CI_electronic_energy(i_state+i_other_state) = eigenvalues(j)
+           CI_eigenvectors_s2(i_state+i_other_state) = s2_eigvalues(i_state+i_other_state)
+         enddo
 
-    ! deallocate(hmatrix_tmp)
+       else
-
+         print*,''
+         print*,'!!!!!!!!   WARNING  !!!!!!!!!'
+         print*,'  Within the ',N_det,'determinants selected'
+         print*,'  and the ',N_states_diag,'states requested'
+         print*,'  We did not find any state with S^2 values close to ',expected_s2
+         print*,'  We will then set the first N_states eigenvectors of the H matrix'
+         print*,'  as the CI_eigenvectors'
+         print*,'  You should consider more states and maybe ask for s2_eig to be .True. or just enlarge the CI space'
+         print*,''
+         do j=1,min(N_states_diag,N_det)
+           do i=1,N_det
+             CI_eigenvectors(i,j) = eigenvectors(i,j)
+           enddo
+           CI_electronic_energy(j) = eigenvalues(j)
+           CI_eigenvectors_s2(j) = s2_eigvalues(j)
+         enddo
+       endif
+       deallocate(index_good_state_array,good_state_array)
+       deallocate(s2_eigvalues)
      else
-
+       call u_0_S2_u_0(CI_eigenvectors_s2,eigenvectors,N_det,psi_det,N_int,&
-      call lapack_diag(eigenvalues,eigenvectors,                      &
+          min(N_det,N_states_diag),size(eigenvectors,1))
-          Hmatrix_dressed_pt2_new_symmetrized(1,1,1),N_det_ref,N_det_ref)
+       ! Select the "N_states_diag" states of lowest energy
-      CI_electronic_dressed_pt2_new_energy(:) = 0.d0
+       do j=1,min(N_det,N_states_diag)
-      if (s2_eig) then
+         do i=1,N_det
-        i_state = 0
+           CI_eigenvectors(i,j) = eigenvectors(i,j)
-        allocate (s2_eigvalues(N_det_ref))
+         enddo
-        allocate(index_good_state_array(N_det_ref),good_state_array(N_det_ref))
+         CI_electronic_energy(j) = eigenvalues(j)
-        good_state_array = .False.
+       enddo
-        call u_0_S2_u_0(s2_eigvalues,eigenvectors,N_det_ref,psi_det,N_int,&
-          N_det_ref,size(eigenvectors,1))
-        do j=1,N_det_ref
-          ! Select at least n_states states with S^2 values closed to "expected_s2"
-          print*, eigenvalues(j)+nuclear_repulsion, s2_eigvalues(j)
-          if(dabs(s2_eigvalues(j)-expected_s2).le.0.5d0)then
-            i_state += 1
-            index_good_state_array(i_state) = j
-            good_state_array(j) = .True.
-          endif
-          if (i_state==N_states) then
-            exit
-          endif
-        enddo
-        if (i_state /= 0) then
-          ! Fill the first "i_state" states that have a correct S^2 value
-          do j = 1, i_state
-            do i=1,N_det_ref
-              CI_dressed_pt2_new_eigenvectors(i,j) = eigenvectors(i,index_good_state_array(j))
-            enddo
-            CI_electronic_dressed_pt2_new_energy(j) = eigenvalues(index_good_state_array(j))
-            CI_dressed_pt2_new_eigenvectors_s2(j) = s2_eigvalues(index_good_state_array(j))
-          enddo
-          i_other_state = 0
-          do j = 1, N_det_ref
-            if(good_state_array(j))cycle
-            i_other_state +=1
-            if(i_state+i_other_state.gt.n_states)then
-              exit
-            endif
-            do i=1,N_det_ref
-              CI_dressed_pt2_new_eigenvectors(i,i_state+i_other_state) = eigenvectors(i,j)
-            enddo
-            CI_electronic_dressed_pt2_new_energy(i_state+i_other_state) = eigenvalues(j)
-            CI_dressed_pt2_new_eigenvectors_s2(i_state+i_other_state) = s2_eigvalues(i_state+i_other_state)
-          enddo
-          
-        else
-          print*,''
-          print*,'!!!!!!!!   WARNING  !!!!!!!!!'
-          print*,'  Within the ',N_det_ref,'determinants selected'
-          print*,'  and the ',N_states_diag_heff,'states requested'
-          print*,'  We did not find any state with S^2 values close to ',expected_s2
-          print*,'  We will then set the first N_states eigenvectors of the H matrix'
-          print*,'  as the CI_dressed_pt2_new_eigenvectors'
-          print*,'  You should consider more states and maybe ask for s2_eig to be .True. or just enlarge the CI space'
-          print*,''
-          do j=1,min(N_states_diag_heff,N_det_ref)
-            do i=1,N_det_ref
-              CI_dressed_pt2_new_eigenvectors(i,j) = eigenvectors(i,j)
-            enddo
-            CI_electronic_dressed_pt2_new_energy(j) = eigenvalues(j)
-            CI_dressed_pt2_new_eigenvectors_s2(j) = s2_eigvalues(j)
-          enddo
-        endif
-        deallocate(index_good_state_array,good_state_array)
-        deallocate(s2_eigvalues)
-      else
-        call u_0_S2_u_0(CI_dressed_pt2_new_eigenvectors_s2,eigenvectors,N_det_ref,psi_det,N_int,&
-           min(N_det_ref,N_states_diag_heff),size(eigenvectors,1))
-        ! Select the "N_states_diag_heff" states of lowest energy
-        do j=1,min(N_det_ref,N_states)
-          do i=1,N_det_ref
-            CI_dressed_pt2_new_eigenvectors(i,j) = eigenvectors(i,j)
-          enddo
-          CI_electronic_dressed_pt2_new_energy(j) = eigenvalues(j)
-        enddo
-      endif
-      deallocate(eigenvectors,eigenvalues)
      endif
-
+     deallocate(eigenvectors,eigenvalues)
-  endif
+   endif
 
  
 END_PROVIDER
  
 
-BEGIN_PROVIDER [ double precision, CI_dressed_pt2_new_energy, (N_states) ]
+BEGIN_PROVIDER [ double precision, CI_dressed_pt2_new_energy, (N_states_diag) ]
   implicit none
   BEGIN_DOC
   ! N_states lowest eigenvalues of the CI matrix
@@ -512,11 +357,11 @@ BEGIN_PROVIDER [ double precision, CI_dressed_pt2_new_energy, (N_states) ]
   integer                        :: j
   character*(8)                  :: st
   call write_time(output_determinants)
-  do j=1,N_states
+  do j=1,N_states_diag
     CI_dressed_pt2_new_energy(j) = CI_electronic_dressed_pt2_new_energy(j) + nuclear_repulsion
     write(st,'(I4)') j
     call write_double(output_determinants,CI_dressed_pt2_new_energy(j),'Energy of state '//trim(st))
-    call write_double(output_determinants, CI_dressed_pt2_new_eigenvectors_s2(j) ,'S^2 of state '//trim(st))
+    call write_double(output_determinants,CI_eigenvectors_s2(j),'S^2 of state '//trim(st))
   enddo
 
 END_PROVIDER

plugins/MRPT_Utils/psi_active_prov.irp.f

@@ -9,12 +9,11 @@ BEGIN_PROVIDER [integer(bit_kind), psi_active, (N_int,2,psi_det_size)]
  integer :: i,j,k,l
  provide cas_bitmask
 !print*, 'psi_active '
- do i = 1, N_det_ref
+ do i = 1, N_det
   do j = 1, N_int
-   psi_active(j,1,i) = iand(psi_ref(j,1,i),cas_bitmask(j,1,1))
+   psi_active(j,1,i) = iand(psi_det(j,1,i),cas_bitmask(j,1,1))
-   psi_active(j,2,i) = iand(psi_ref(j,2,i),cas_bitmask(j,1,1))
+   psi_active(j,2,i) = iand(psi_det(j,2,i),cas_bitmask(j,1,1))
   enddo
-! call debug_det(psi_active(1,1,i),N_int)
  enddo
 END_PROVIDER
 
@@ -181,35 +180,25 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final)
 
 
  double precision :: delta_e_inactive(N_states)
- integer :: i_hole_inact, list_holes_inact(n_inact_orb,2)
+ integer :: i_hole_inact
 
  call get_excitation_degree(det_1,det_2,degree,N_int)
  if(degree>2)then
-  do i_state = 1, N_States
+  delta_e_final = -1.d+10
-   delta_e_final(i_state) = -1.d+10
-  enddo
   return
  endif
 
  call give_holes_in_inactive_space(det_2,n_holes_spin,n_holes,holes_list)
  delta_e_inactive = 0.d0
- integer  :: n_holes_total
- n_holes_total = 0
  do i = 1, n_holes_spin(1)
   i_hole_inact = holes_list(i,1)
-  n_holes_total +=1 
-  list_holes_inact(n_holes_total,1) = i_hole_inact 
-  list_holes_inact(n_holes_total,2) = 1
   do i_state = 1, N_states
-   delta_e_inactive(i_state) += fock_core_inactive_total_spin_trace(i_hole_inact,i_state)
+   delta_e_inactive += fock_core_inactive_total_spin_trace(i_hole_inact,i_state)
   enddo
  enddo
 
  do i = 1, n_holes_spin(2)
   i_hole_inact = holes_list(i,2)
-  n_holes_total +=1 
-  list_holes_inact(n_holes_total,1) = i_hole_inact 
-  list_holes_inact(n_holes_total,2) = 2
   do i_state = 1, N_states
    delta_e_inactive(i_state) += fock_core_inactive_total_spin_trace(i_hole_inact,i_state)
   enddo
@@ -226,14 +215,14 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final)
  do i = 1, n_particles_spin(1)
   i_part_virt = particles_list(i,1)
   do i_state = 1, N_states
-   delta_e_virt(i_state) += fock_virt_total_spin_trace(i_part_virt,i_state)
+   delta_e_virt += fock_virt_total_spin_trace(i_part_virt,i_state)
   enddo
  enddo
 
  do i = 1, n_particles_spin(2)
   i_part_virt = particles_list(i,2)
   do i_state = 1, N_states
-   delta_e_virt(i_state) += fock_virt_total_spin_trace(i_part_virt,i_state)
+   delta_e_virt += fock_virt_total_spin_trace(i_part_virt,i_state)
   enddo
  enddo
 
@@ -304,39 +293,27 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final)
  if      (n_holes_act == 0 .and. n_particles_act == 1) then
   ispin = particle_list_practical(1,1)
   i_particle_act =  particle_list_practical(2,1)
-  call get_excitation_degree(det_1,det_2,degree,N_int)
+! call get_excitation_degree(det_1,det_2,degree,N_int)
-  if(degree == 1)then
+! if(degree == 1)then
-   call get_excitation(det_1,det_2,exc,degree,phase,N_int)
+!  call get_excitation(det_1,det_2,exc,degree,phase,N_int)
-   call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
+!  call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
-   i_hole =  list_inact_reverse(h1)
+!  i_hole =  list_inact_reverse(h1)
-   i_part =  list_act_reverse(p1)
+!  i_part =  list_act_reverse(p1)
-   do i_state = 1, N_states
+!  do i_state = 1, N_states
-    delta_e_act(i_state) += one_anhil_inact(i_hole,i_part,i_state)
+!   delta_e_act(i_state) += one_anhil_inact(i_hole,i_part,i_state)
-   enddo
+!  enddo
-  else if (degree == 2)then
+! else if (degree == 2)then
    do i_state = 1, N_states
     delta_e_act(i_state) += one_creat(i_particle_act,ispin,i_state)
    enddo
-  endif
+! endif
 
  else if (n_holes_act == 1 .and. n_particles_act == 0) then
   ispin = hole_list_practical(1,1)
   i_hole_act =  hole_list_practical(2,1)
-  call get_excitation_degree(det_1,det_2,degree,N_int)
-  if(degree == 1)then
-   call get_excitation(det_1,det_2,exc,degree,phase,N_int)
-   call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
-   i_hole =  list_act_reverse(h1)
-   i_part =  list_virt_reverse(p1)
-   do i_state = 1, N_states
-    delta_e_act(i_state) += one_creat_virt(i_hole,i_part,i_state)
-!   delta_e_act += 1.d12
-   enddo
-  else if (degree == 2)then
    do i_state = 1, N_states
     delta_e_act(i_state) += one_anhil(i_hole_act , ispin,i_state)
    enddo
-  endif 
 
  else if (n_holes_act == 1 .and. n_particles_act == 1) then
   ! first hole
@@ -386,43 +363,16 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final)
   ispin = hole_list_practical(1,1)
   i_hole_act =  hole_list_practical(2,1)
   ! first particle
-  kspin = particle_list_practical(1,1)
+  jspin = particle_list_practical(1,1)
   i_particle_act =  particle_list_practical(2,1)
-  ! first particle 
+  ! second particle
-  jspin = particle_list_practical(1,2)
+  kspin = particle_list_practical(1,2)
   j_particle_act =  particle_list_practical(2,2)
+
   do i_state = 1, N_states
-   delta_e_act(i_state) += two_creat_one_anhil(i_particle_act,j_particle_act,i_hole_act,kspin,jspin,ispin,i_state)
+   delta_e_act(i_state) += two_creat_one_anhil(i_particle_act,j_particle_act,i_hole_act,jspin,kspin,ispin,i_state)
   enddo
 
-
-! ! First find the particle that has been added from the inactive
-! !
-! integer :: spin_hole_inact, spin_hole_part_act
-! spin_hole_inact = list_holes_inact(1,2)
-! 
-! ! by convention, you first make a movement in the cas 
-! ! first hole
-! i_hole_act = hole_list_practical(2,1)
-! if(particle_list_practical(1,1) == spin_hole_inact)then
-!  ! first particle
-!  i_particle_act = particle_list_practical(1,2)
-!  ! second particle
-!  j_particle_act =  particle_list_practical(2,2)
-! else if (particle_list_practical(1,2) == spin_hole_inact)then
-!  ! first particle
-!  i_particle_act = particle_list_practical(2,2)
-!  ! second particle
-!  j_particle_act =  particle_list_practical(1,2)
-! else 
-!  print*, 'pb in n_holes_act == 1 .and. n_particles_act == 2 !!'
-!  stop
-! endif
-
-! do i_state = 1, N_states
-!  delta_e_act(i_state) += two_creat_one_anhil(i_particle_act,j_particle_act,i_hole_act,i_state)
-! enddo
-
  else if (n_holes_act == 3 .and. n_particles_act == 0) then
   ! first hole
   ispin = hole_list_practical(1,1)
@@ -469,9 +419,7 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final)
    enddo
   endif
  else if (n_holes_act .ge. 2 .and. n_particles_act .ge.2) then
-  do i = 1, N_states
+  delta_e_act = -10000000.d0
-   delta_e_act(i_state) = -1.d12
-  enddo
  endif
 
 !print*, 'one_anhil_spin_trace'
@@ -482,312 +430,6 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final)
   delta_e_final(i_state) = delta_e_act(i_state)  + delta_e_inactive(i_state) - delta_e_virt(i_state)
  enddo
 !write(*,'(100(f16.10,X))'), delta_e_final(1) , delta_e_act(1)  , delta_e_inactive(1) , delta_e_virt(1)
-!write(*,'(100(f16.10,X))'), delta_e_final(2) , delta_e_act(2)  , delta_e_inactive(2) , delta_e_virt(2)
 
 end
 
-
-subroutine get_delta_e_dyall_fast(det_1,det_2,delta_e_final)
- BEGIN_DOC
- ! routine that returns the delta_e with the Moller Plesset and Dyall operators
- !
- ! with det_1 being a determinant from the cas, and det_2 being a perturber
- !
- ! Delta_e(det_1,det_2) = sum (hole) epsilon(hole) + sum(part) espilon(part) + delta_e(act)
- !
- ! where hole is necessary in the inactive, part necessary in the virtuals
- ! 
- ! and delta_e(act) is obtained from the contracted application of the excitation 
- !
- ! operator in the active space that lead from det_1 to det_2
- END_DOC
- implicit none
-  use bitmasks
- double precision, intent(out) :: delta_e_final(N_states)
- integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
- integer :: i,j,k,l
- integer :: i_state
- 
- integer :: n_holes_spin(2)
- integer :: n_holes
- integer :: holes_list(N_int*bit_kind_size,2)
-
-
- double precision :: delta_e_inactive(N_states)
- integer :: i_hole_inact, list_holes_inact(n_inact_orb,2)
-
- call get_excitation_degree(det_1,det_2,degree,N_int)
- if(degree>2)then
-  do i_state = 1, N_States
-   delta_e_final(i_state) = -1.d+10
-  enddo
-  return
- endif
-
- call give_holes_in_inactive_space(det_2,n_holes_spin,n_holes,holes_list)
- delta_e_inactive = 0.d0
- integer  :: n_holes_total
- n_holes_total = 0
- do i = 1, n_holes_spin(1)
-  i_hole_inact = holes_list(i,1)
-  n_holes_total +=1 
-  list_holes_inact(n_holes_total,1) = i_hole_inact 
-  list_holes_inact(n_holes_total,2) = 1
-  do i_state = 1, N_states
-   delta_e_inactive(i_state) += fock_core_inactive_total_spin_trace(i_hole_inact,i_state)
-  enddo
- enddo
-
- do i = 1, n_holes_spin(2)
-  i_hole_inact = holes_list(i,2)
-  n_holes_total +=1 
-  list_holes_inact(n_holes_total,1) = i_hole_inact 
-  list_holes_inact(n_holes_total,2) = 2
-  do i_state = 1, N_states
-   delta_e_inactive(i_state) += fock_core_inactive_total_spin_trace(i_hole_inact,i_state)
-  enddo
- enddo
-
- double precision :: delta_e_virt(N_states)
- integer :: i_part_virt
- integer :: n_particles_spin(2)
- integer :: n_particles
- integer :: particles_list(N_int*bit_kind_size,2)
- 
- call give_particles_in_virt_space(det_2,n_particles_spin,n_particles,particles_list)
- delta_e_virt = 0.d0
- do i = 1, n_particles_spin(1)
-  i_part_virt = particles_list(i,1)
-  do i_state = 1, N_states
-   delta_e_virt(i_state) += fock_virt_total_spin_trace(i_part_virt,i_state)
-  enddo
- enddo
-
- do i = 1, n_particles_spin(2)
-  i_part_virt = particles_list(i,2)
-  do i_state = 1, N_states
-   delta_e_virt(i_state) += fock_virt_total_spin_trace(i_part_virt,i_state)
-  enddo
- enddo
-
-
- integer :: n_holes_spin_act(2),n_particles_spin_act(2)
- integer :: n_holes_act,n_particles_act
- integer :: holes_active_list(2*n_act_orb,2)
- integer :: holes_active_list_spin_traced(4*n_act_orb)
- integer :: particles_active_list(2*n_act_orb,2)
- integer :: particles_active_list_spin_traced(4*n_act_orb)
- double precision :: delta_e_act(N_states)
- delta_e_act = 0.d0
- call give_holes_and_particles_in_active_space(det_1,det_2,n_holes_spin_act,n_particles_spin_act, &
-                                               n_holes_act,n_particles_act,holes_active_list,particles_active_list)
- integer :: icount,icountbis
- integer :: hole_list_practical(2,elec_num_tab(1)+elec_num_tab(2)), particle_list_practical(2,elec_num_tab(1)+elec_num_tab(2))
- icount = 0
- icountbis = 0
- do i = 1, n_holes_spin_act(1)
-  icount += 1
-  icountbis += 1
-  hole_list_practical(1,icountbis) = 1
-  hole_list_practical(2,icountbis) =  holes_active_list(i,1)
-  holes_active_list_spin_traced(icount) = holes_active_list(i,1)
- enddo
- do i = 1, n_holes_spin_act(2)
-  icount += 1
-  icountbis += 1
-  hole_list_practical(1,icountbis) = 2
-  hole_list_practical(2,icountbis) =  holes_active_list(i,2)
-  holes_active_list_spin_traced(icount) = holes_active_list(i,2)
- enddo
- if(icount .ne. n_holes_act) then
-  print*,''
-  print*, icount, n_holes_act
-  print * , 'pb in holes_active_list_spin_traced !!' 
-  stop
- endif
-
- icount = 0
- icountbis = 0
- do i = 1, n_particles_spin_act(1)
-  icount += 1
-  icountbis += 1
-  particle_list_practical(1,icountbis) = 1
-  particle_list_practical(2,icountbis) =  particles_active_list(i,1)
-  particles_active_list_spin_traced(icount) = particles_active_list(i,1)
- enddo
- do i = 1, n_particles_spin_act(2)
-  icount += 1
-  icountbis += 1
-  particle_list_practical(1,icountbis) = 2
-  particle_list_practical(2,icountbis) =  particles_active_list(i,2)
-  particles_active_list_spin_traced(icount) = particles_active_list(i,2)
- enddo
- if(icount .ne. n_particles_act) then
-  print*, icount, n_particles_act
-  print * , 'pb in particles_active_list_spin_traced !!' 
-  stop
- endif
-
-
- integer :: i_hole_act, j_hole_act, k_hole_act
- integer :: i_particle_act, j_particle_act, k_particle_act
- 
-
- integer :: ispin,jspin,kspin
- if      (n_holes_act == 0 .and. n_particles_act == 1) then
-  ispin = particle_list_practical(1,1)
-  i_particle_act =  particle_list_practical(2,1)
-  call get_excitation_degree(det_1,det_2,degree,N_int)
-  if(degree == 1)then
-   call get_excitation(det_1,det_2,exc,degree,phase,N_int)
-   call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
-   i_hole =  list_inact_reverse(h1)
-   i_part =  list_act_reverse(p1)
-   do i_state = 1, N_states
-    delta_e_act(i_state) += one_anhil_inact(i_hole,i_part,i_state)
-   enddo
-  else if (degree == 2)then
-   do i_state = 1, N_states
-    delta_e_act(i_state) += one_creat(i_particle_act,ispin,i_state)
-   enddo
-  endif
-
- else if (n_holes_act == 1 .and. n_particles_act == 0) then
-  ispin = hole_list_practical(1,1)
-  i_hole_act =  hole_list_practical(2,1)
-  call get_excitation_degree(det_1,det_2,degree,N_int)
-  if(degree == 1)then
-   call get_excitation(det_1,det_2,exc,degree,phase,N_int)
-   call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
-   i_hole =  list_act_reverse(h1)
-   i_part =  list_virt_reverse(p1)
-   do i_state = 1, N_states
-    delta_e_act(i_state) += one_creat_virt(i_hole,i_part,i_state)
-   enddo
-  else if (degree == 2)then
-   do i_state = 1, N_states
-    delta_e_act(i_state) += one_anhil(i_hole_act , ispin,i_state)
-   enddo
-  endif 
-
- else if (n_holes_act == 1 .and. n_particles_act == 1) then
-  ! first hole
-  ispin = hole_list_practical(1,1)
-  i_hole_act =  hole_list_practical(2,1)
-  ! first particle
-  jspin = particle_list_practical(1,1)
-  i_particle_act =  particle_list_practical(2,1)
-  do i_state = 1, N_states
-   delta_e_act(i_state) += one_anhil_one_creat(i_particle_act,i_hole_act,jspin,ispin,i_state)
-  enddo
-
- else if (n_holes_act == 2 .and. n_particles_act == 0) then
-  ispin = hole_list_practical(1,1)
-  i_hole_act =  hole_list_practical(2,1)
-  jspin = hole_list_practical(1,2)
-  j_hole_act =  hole_list_practical(2,2)
-  do i_state = 1, N_states
-   delta_e_act(i_state) += two_anhil(i_hole_act,j_hole_act,ispin,jspin,i_state)
-  enddo
-
- else if (n_holes_act == 0 .and. n_particles_act == 2) then
-  ispin = particle_list_practical(1,1)
-  i_particle_act =  particle_list_practical(2,1)
-  jspin = particle_list_practical(1,2)
-  j_particle_act =  particle_list_practical(2,2)
-  do i_state = 1, N_states
-   delta_e_act(i_state) += two_creat(i_particle_act,j_particle_act,ispin,jspin,i_state)
-  enddo
-
- else if (n_holes_act == 2 .and. n_particles_act == 1) then
-  ! first hole
-  ispin = hole_list_practical(1,1)
-  i_hole_act =  hole_list_practical(2,1)
-  ! second hole
-  jspin = hole_list_practical(1,2)
-  j_hole_act =  hole_list_practical(2,2)
-  ! first particle
-  kspin = particle_list_practical(1,1)
-  i_particle_act =  particle_list_practical(2,1)
-  do i_state = 1, N_states
-   delta_e_act(i_state) += two_anhil_one_creat(i_particle_act,i_hole_act,j_hole_act,kspin,ispin,jspin,i_state)
-  enddo
-
- else if (n_holes_act == 1 .and. n_particles_act == 2) then
-
-  ! first hole
-  ispin = hole_list_practical(1,1)
-  i_hole_act =  hole_list_practical(2,1)
-  ! first particle 
-  kspin = particle_list_practical(1,1)
-  i_particle_act =  particle_list_practical(2,1)
-  ! first particle 
-  jspin = particle_list_practical(1,2)
-  j_particle_act =  particle_list_practical(2,2)
-  do i_state = 1, N_states
-   delta_e_act(i_state) += two_creat_one_anhil(i_particle_act,j_particle_act,i_hole_act,kspin,jspin,ispin,i_state)
-  enddo
-
- else if (n_holes_act == 3 .and. n_particles_act == 0) then
-  ! first hole
-  ispin = hole_list_practical(1,1)
-  i_hole_act =  hole_list_practical(2,1)
-  ! second hole
-  jspin = hole_list_practical(1,2)
-  j_hole_act =  hole_list_practical(2,2)
-  ! third hole
-  kspin = hole_list_practical(1,3)
-  k_hole_act =  hole_list_practical(2,3)
-  do i_state = 1, N_states
-   delta_e_act(i_state) += three_anhil(i_hole_act,j_hole_act,k_hole_act,ispin,jspin,kspin,i_state)
-  enddo
-
- else if (n_holes_act == 0 .and. n_particles_act == 3) then
-  ! first particle
-  ispin = particle_list_practical(1,1)
-  i_particle_act =  particle_list_practical(2,1)
-  ! second particle
-  jspin = particle_list_practical(1,2)
-  j_particle_act =  particle_list_practical(2,2)
-  ! second particle
-  kspin = particle_list_practical(1,3)
-  k_particle_act =  particle_list_practical(2,3)
-  do i_state = 1, N_states
-   delta_e_act(i_state) += three_creat(i_particle_act,j_particle_act,k_particle_act,ispin,jspin,kspin,i_state)
-  enddo
- 
- else if (n_holes_act .eq. 0 .and. n_particles_act .eq.0)then
-  integer :: degree
-  integer(bit_kind) :: det_1_active(N_int,2)
-  integer          :: h1,h2,p1,p2,s1,s2
-  integer          :: exc(0:2,2,2)
-  integer          :: i_hole, i_part
-  double precision :: phase
-  call get_excitation_degree(det_1,det_2,degree,N_int)
-  if(degree == 1)then
-   call get_excitation(det_1,det_2,exc,degree,phase,N_int)
-   call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
-   i_hole =  list_inact_reverse(h1)
-   i_part =  list_virt_reverse(p1)
-   do i_state = 1, N_states
-     delta_e_act(i_state) += one_anhil_one_creat_inact_virt(i_hole,i_part,i_state) 
-   enddo
-  endif
- else if (n_holes_act .ge. 2 .and. n_particles_act .ge.2) then
-  do i = 1, N_states
-   delta_e_act(i_state) = -10000000.d0
-  enddo
- endif
-
-!print*, 'one_anhil_spin_trace'
-!print*,  one_anhil_spin_trace(1), one_anhil_spin_trace(2) 
-
-
- do i_state = 1, n_states
-  delta_e_final(i_state) = delta_e_act(i_state)  + delta_e_inactive(i_state) - delta_e_virt(i_state)
- enddo
-!write(*,'(100(f16.10,X))'), delta_e_final(2) , delta_e_act(2)  , delta_e_inactive(2) , delta_e_virt(2)
-
-end
-
-

plugins/Perturbation/README.rst

@@ -88,6 +88,7 @@ Needed Modules
 
 * `Properties <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties>`_
 * `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock>`_
+* `Davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson>`_
 
 Documentation
 =============
@@ -107,13 +108,13 @@ Documentation
   Undocumented
 
 
-perturb_buffer_by_mono_delta_rho_one_point
+perturb_buffer_by_mono_dipole_moment_z
-  Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply
+  Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
   routine.
 
 
-perturb_buffer_by_mono_dipole_moment_z
+perturb_buffer_by_mono_dummy
-  Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
+  Applly pertubration ``dummy`` to the buffer of determinants generated in the H_apply
   routine.
 
 
@@ -152,13 +153,13 @@ perturb_buffer_by_mono_moller_plesset
   routine.
 
 
-perturb_buffer_delta_rho_one_point
+perturb_buffer_dipole_moment_z
-  Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply
+  Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
   routine.
 
 
-perturb_buffer_dipole_moment_z
+perturb_buffer_dummy
-  Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
+  Applly pertubration ``dummy`` to the buffer of determinants generated in the H_apply
   routine.
 
 
@@ -197,27 +198,6 @@ perturb_buffer_moller_plesset
   routine.
 
 
-`pt2_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/delta_rho_perturbation.irp.f#L1>`_
-  compute the perturbatibe contribution to the Integrated Spin density at z = z_one point of one determinant
-  .br
-  for the various n_st states, at various level of theory.
-  .br
-  c_pert(i) = <psi(i)|H|det_pert>/(<psi(i)|H|psi(i)> - <det_pert|H|det_pert>)
-  .br
-  e_2_pert(i) = c_pert(i) * <det_pert|O|psi(i)>
-  .br
-  H_pert_diag(i) = c_pert(i)^2 * <det_pert|O|det_pert>
-  .br
-  To get the contribution of the first order :
-  .br
-  <O_1> = sum(over i)  e_2_pert(i)
-  .br
-  To get the contribution of the diagonal elements of the second order :
-  .br
-  [ <O_0> + <O_1> + sum(over i)  H_pert_diag(i) ] / [1. + sum(over i) c_pert(i) **2]
-  .br
-
-
 `pt2_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/dipole_moment.irp.f#L1>`_
   compute the perturbatibe contribution to the dipole moment of one determinant
   .br
@@ -239,7 +219,11 @@ perturb_buffer_moller_plesset
   .br
 
 
-`pt2_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_370#L3>`_
+`pt2_dummy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_401#L420>`_
+  Dummy perturbation to add all connected determinants.
+
+
+`pt2_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_401#L3>`_
   compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
   .br
   for the various N_st states.
@@ -250,7 +234,7 @@ perturb_buffer_moller_plesset
   .br
 
 
-`pt2_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_370#L60>`_
+`pt2_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_401#L60>`_
   compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
   .br
   for the various N_st states.
@@ -261,7 +245,7 @@ perturb_buffer_moller_plesset
   .br
 
 
-`pt2_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_370#L364>`_
+`pt2_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_401#L364>`_
   compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
   .br
   for the various N_st states, but with the CISD_SC2 energies and coefficients
@@ -272,7 +256,7 @@ perturb_buffer_moller_plesset
   .br
 
 
-`pt2_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_370#L285>`_
+`pt2_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_401#L285>`_
   compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
   .br
   for the various N_st states,
@@ -296,7 +280,7 @@ perturb_buffer_moller_plesset
   H_pert_diag = <HF|H|det_pert> c_pert
 
 
-`pt2_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_370#L190>`_
+`pt2_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_401#L190>`_
   compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
   .br
   for the various N_st states,
@@ -331,12 +315,12 @@ perturb_buffer_moller_plesset
   .br
 
 
-`pt2_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/ezfio_interface.irp.f#L28>`_
+`pt2_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/ezfio_interface.irp.f#L25>`_
   The selection process stops when the largest PT2 (for all the state) is lower
   than pt2_max in absolute value
 
 
-`pt2_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_370#L121>`_
+`pt2_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_401#L121>`_
   compute the standard Moller-Plesset perturbative first order coefficient and second order energetic contribution
   .br
   for the various n_st states.
@@ -368,7 +352,7 @@ perturb_buffer_moller_plesset
   Threshold to select determinants. Set by selection routines.
 
 
-`var_pt2_ratio <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/ezfio_interface.irp.f#L51>`_
+`var_pt2_ratio <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/ezfio_interface.irp.f#L45>`_
   The selection process stops when the energy ratio variational/(variational+PT2)
   is equal to var_pt2_ratio
 

plugins/Psiref_CAS/.gitignore

@@ -3,6 +3,7 @@
 .ninja_log
 AO_Basis
 Bitmask
+Davidson
 Determinants
 Electrons
 Ezfio_files

plugins/Psiref_CAS/README.rst

@@ -58,6 +58,7 @@ Needed Modules
 .. image:: tree_dependency.png
 
 * `Psiref_Utils <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils>`_
+* `Davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson>`_
 
 Documentation
 =============

plugins/Psiref_Utils/README.rst

@@ -154,11 +154,11 @@ Documentation
   Compute 1st dimension such that it is aligned for vectorization.
 
 
-`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L283>`_
+`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L320>`_
   Apply the rotation found by find_rotation
 
 
-`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L382>`_
+`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L371>`_
   Undocumented
 
 
@@ -181,19 +181,19 @@ Documentation
   Binomial coefficients
 
 
-`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L138>`_
+`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L136>`_
   Undocumented
 
 
-`dble_fact_even <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L155>`_
+`dble_fact_even <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L153>`_
   n!!
 
 
-`dble_fact_odd <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L176>`_
+`dble_fact_odd <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L197>`_
   n!!
 
 
-`dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L210>`_
+`dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L231>`_
   n!!
 
 
@@ -219,6 +219,10 @@ Documentation
   contains the new order of the elements.
 
 
+`dtranspose <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/transpose.irp.f#L41>`_
+  Transpose input matrix A into output matrix B
+
+
 `erf0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L105>`_
   Undocumented
 
@@ -236,11 +240,11 @@ Documentation
   n!
 
 
-`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L125>`_
+`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L123>`_
   1/n!
 
 
-`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L264>`_
+`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L301>`_
   Find A.C = B
 
 
@@ -270,7 +274,7 @@ Documentation
   Returns the index of the determinant in the ``psi_ref_sorted_bit`` array
 
 
-`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L210>`_
+`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L247>`_
   Find C = A^-1
 
 
@@ -531,7 +535,7 @@ Documentation
   to be in integer*8 format
 
 
-`inv_int <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L257>`_
+`inv_int <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L278>`_
   1/i
 
 
@@ -571,7 +575,7 @@ Documentation
   contains the new order of the elements.
 
 
-`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L362>`_
+`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L399>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -582,7 +586,7 @@ Documentation
   .br
 
 
-`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L425>`_
+`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L462>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -593,7 +597,7 @@ Documentation
   .br
 
 
-`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L295>`_
+`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L332>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -604,7 +608,7 @@ Documentation
   .br
 
 
-`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L491>`_
+`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L528>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -615,14 +619,22 @@ Documentation
   .br
 
 
-`logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L93>`_
+`logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L91>`_
   n!
 
 
-`lowercase <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L406>`_
+`lowercase <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L395>`_
   Transform to lower case
 
 
+`map_load_from_disk <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/map_functions.irp.f#L70>`_
+  Undocumented
+
+
+`map_save_to_disk <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/map_functions.irp.f#L1>`_
+  Undocumented
+
+
 `multiply_poly <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L264>`_
   Multiply two polynomials
   D(t) =! D(t) +( B(t)*C(t))
@@ -635,12 +647,12 @@ Documentation
   idx_non_ref_rev gives the reverse.
 
 
-`normalize <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L358>`_
+`normalize <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L348>`_
   Normalizes vector u
   u is expected to be aligned in memory.
 
 
-`nproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L283>`_
+`nproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L304>`_
   Number of current OpenMP threads
 
 
@@ -662,7 +674,7 @@ Documentation
   .br
 
 
-`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L128>`_
+`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L162>`_
   Compute C_new=C_old.S^-1/2 orthogonalization.
   .br
   overlap : overlap matrix
@@ -680,6 +692,19 @@ Documentation
   .br
 
 
+`ortho_qr <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L128>`_
+  Orthogonalization using Q.R factorization
+  .br
+  A : matrix to orthogonalize
+  .br
+  LDA : leftmost dimension of A
+  .br
+  n : Number of rows of A
+  .br
+  m : Number of columns of A
+  .br
+
+
 `overlap_a_b_c <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/one_e_integration.irp.f#L35>`_
   Undocumented
 
@@ -860,7 +885,7 @@ Documentation
   to be in integer*8 format
 
 
-`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L548>`_
+`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L585>`_
   Undocumented
 
 
@@ -887,18 +912,22 @@ Documentation
   .br
 
 
-`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L326>`_
+`transpose <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/transpose.irp.f#L2>`_
+  Transpose input matrix A into output matrix B
+
+
+`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L334>`_
   Compute <u|u>
 
 
-`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L299>`_
+`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L320>`_
   Compute <u|v>
 
 
-`wall_time <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L268>`_
+`wall_time <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L289>`_
   The equivalent of cpu_time, but for the wall time.
 
 
-`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L243>`_
+`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L264>`_
   Write the last git commit in file iunit.
 

plugins/Psiref_threshold/psi_ref.irp.f

@@ -6,19 +6,22 @@ use bitmasks
 &BEGIN_PROVIDER [ integer, N_det_ref ]
   implicit none
   BEGIN_DOC
-  ! Reference wave function, defined as determinants with coefficients > 0.05
+  ! Reference wave function, defined as determinants with amplitudes > 0.05
   ! idx_ref gives the indice of the ref determinant in psi_det.
   END_DOC
   integer                        :: i, k, l
   logical                        :: good
-  double precision, parameter :: threshold=0.05d0
+  double precision, parameter    :: threshold=0.05d0
+  double precision               :: t(N_states)
   N_det_ref = 0
-  t = threshold * abs_psi_coef_max
+  do l = 1, N_states
+    t(l) = threshold * abs_psi_coef_max(l)
+  enddo
   do i=1,N_det
     good = .False.
-    do l = 1, N_states
+    do l=1, N_states
      psi_ref_coef(i,l) = 0.d0
-     good = good.or.(dabs(psi_coef(i,l)) > t)
+     good = good.or.(dabs(psi_coef(i,l)) > t(l))
     enddo
     if (good) then
       N_det_ref = N_det_ref+1

plugins/QmcChem/e_curve_qmc.irp.f

@@ -1,10 +1,12 @@
 program e_curve
   use bitmasks
   implicit none
-  integer :: i,j,k, nab, m, l
+  integer :: i,j,k, kk, nab, m, l
   double precision :: norm, E, hij, num, ci, cj
   integer, allocatable :: iorder(:)
   double precision , allocatable :: norm_sort(:)
+  PROVIDE mo_bielec_integrals_in_map
+
   nab = n_det_alpha_unique+n_det_beta_unique
   allocate ( norm_sort(0:nab), iorder(0:nab) )
 
@@ -60,7 +62,7 @@ program e_curve
     num = 0.d0
     norm = 0.d0
     m = 0
-    !$OMP PARALLEL DEFAULT(SHARED) PRIVATE(k,l,det_i,det_j,ci,cj,hij) REDUCTION(+:norm,m,num)
+    !$OMP PARALLEL DEFAULT(SHARED) PRIVATE(k,kk,l,det_i,det_j,ci,cj,hij) REDUCTION(+:norm,m,num)
     allocate( det_i(N_int,2), det_j(N_int,2))
     !$OMP DO SCHEDULE(guided)
     do k=1,n_det
@@ -68,15 +70,19 @@ program e_curve
         cycle
       endif
       ci = psi_bilinear_matrix_values(k,1)
-      det_i(:,1) = psi_det_alpha_unique(:,psi_bilinear_matrix_rows(k))
+      do kk=1,N_int
-      det_i(:,2) = psi_det_beta_unique(:,psi_bilinear_matrix_columns(k))
+        det_i(kk,1) = psi_det_alpha_unique(kk,psi_bilinear_matrix_rows(k))
+        det_i(kk,2) = psi_det_beta_unique(kk,psi_bilinear_matrix_columns(k))
+      enddo
       do l=1,n_det
         if (psi_bilinear_matrix_values(l,1) == 0.d0) then
           cycle
         endif
         cj = psi_bilinear_matrix_values(l,1)
-        det_j(:,1) = psi_det_alpha_unique(:,psi_bilinear_matrix_rows(l))
+        do kk=1,N_int
-        det_j(:,2) = psi_det_beta_unique(:,psi_bilinear_matrix_columns(l))
+          det_j(kk,1) = psi_det_alpha_unique(kk,psi_bilinear_matrix_rows(l))
+          det_j(kk,2) = psi_det_beta_unique(kk,psi_bilinear_matrix_columns(l))
+        enddo
         call i_h_j(det_i, det_j, N_int, hij)
         num = num + ci*cj*hij
       enddo

plugins/Selectors_full/README.rst

@@ -161,15 +161,19 @@ Documentation
   n_double_selectors = number of double excitations in the selectors determinants
 
 
-`psi_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L30>`_
+`psi_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L32>`_
   Determinants on which we apply <i|H|psi> for perturbation.
 
 
-`psi_selectors_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L31>`_
+`psi_selectors_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L33>`_
   Determinants on which we apply <i|H|psi> for perturbation.
 
 
-`psi_selectors_diag_h_mat <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L51>`_
+`psi_selectors_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L53>`_
+  Transposed psi_selectors
+
+
+`psi_selectors_diag_h_mat <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L67>`_
   Diagonal elements of the H matrix for each selectors
 
 
@@ -177,7 +181,7 @@ Documentation
   Undocumented
 
 
-`zmq_get_psi <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/zmq.irp.f#L43>`_
+`zmq_get_psi <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/zmq.irp.f#L51>`_
   Get the wave function from the qp_run scheduler
 
 

plugins/mrcc_selected/dressing_slave.irp.f

@@ -0,0 +1,601 @@
+subroutine mrsc2_dressing_slave_tcp(i)
+  implicit none
+  integer, intent(in)            :: i
+  BEGIN_DOC
+! Task for parallel MR-SC2
+  END_DOC
+  call mrsc2_dressing_slave(0,i)
+end
+
+
+subroutine mrsc2_dressing_slave_inproc(i)
+  implicit none
+  integer, intent(in)            :: i
+  BEGIN_DOC
+! Task for parallel MR-SC2
+  END_DOC
+  call mrsc2_dressing_slave(1,i)
+end
+
+subroutine mrsc2_dressing_slave(thread,iproc)
+  use f77_zmq
+
+  implicit none
+  BEGIN_DOC
+! Task for parallel MR-SC2
+  END_DOC
+  integer,  intent(in)            :: thread, iproc
+!   integer                        :: j,l
+  integer                        :: rc 
+
+  integer                        :: worker_id, task_id 
+  character*(512)                :: task 
+ 
+  integer(ZMQ_PTR),external      :: new_zmq_to_qp_run_socket 
+  integer(ZMQ_PTR)               :: zmq_to_qp_run_socket 
+ 
+  integer(ZMQ_PTR), external     :: new_zmq_push_socket 
+  integer(ZMQ_PTR)               :: zmq_socket_push 
+
+  double precision, allocatable  :: delta(:,:,:), delta_s2(:,:,:)
+  
+
+
+  integer                         :: i_state, i, i_I, J, k, k2, k1, kk, ll, degree, degree2, m, l, deg, ni, m2
+  integer                         :: n(2)
+  integer                         :: p1,p2,h1,h2,s1,s2, blok, I_s, J_s, kn
+  logical                         :: ok
+  double precision                :: phase_iI, phase_Ik, phase_Jl, phase_Ji, phase_al
+  double precision                :: diI, hIi, hJi, delta_JI, dkI, HkI, ci_inv(N_states), cj_inv(N_states)
+  double precision                :: contrib, contrib_s2, wall, iwall
+  double precision, allocatable   :: dleat(:,:,:), dleat_s2(:,:,:)
+  integer, dimension(0:2,2,2)     :: exc_iI, exc_Ik, exc_IJ
+  integer(bit_kind)               :: det_tmp(N_int, 2), det_tmp2(N_int, 2), inac, virt
+  integer, external               :: get_index_in_psi_det_sorted_bit, searchDet, detCmp
+  logical, external               :: is_in_wavefunction, isInCassd, detEq
+  integer,allocatable :: komon(:)
+  logical :: komoned
+  !double precision, external :: get_dij
+     
+  zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
+  zmq_socket_push      = new_zmq_push_socket(thread)
+
+  call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread)
+
+  allocate (dleat(N_states, N_det_non_ref, 2), delta(N_states,0:N_det_non_ref, 2))
+  allocate (dleat_s2(N_states, N_det_non_ref, 2), delta_s2(N_states,0:N_det_non_ref, 2))
+  allocate(komon(0:N_det_non_ref))
+
+  do 
+    call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task)
+    if (task_id == 0) exit
+    read (task,*) i_I, J, k1, k2
+    do i_state=1, N_states
+      ci_inv(i_state) = 1.d0 / psi_ref_coef(i_I,i_state)
+      cj_inv(i_state) = 1.d0 / psi_ref_coef(J,i_state)
+    end do
+    n = 0
+    delta(:,0,:) = 0d0
+    delta(:,:nlink(J),1) = 0d0
+    delta(:,:nlink(i_I),2) = 0d0
+    delta_s2(:,0,:) = 0d0
+    delta_s2(:,:nlink(J),1) = 0d0
+    delta_s2(:,:nlink(i_I),2) = 0d0
+    komon(0) = 0
+    komoned = .false.
+    
+    
+    
+    
+    do kk = k1, k2
+      k = det_cepa0_idx(linked(kk, i_I))
+      blok = blokMwen(kk, i_I)
+      
+      call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,k),exc_Ik,degree,phase_Ik,N_int)
+    
+      if(J /= i_I) then
+        call apply_excitation(psi_ref(1,1,J),exc_Ik,det_tmp2,ok,N_int)
+        if(.not. ok) cycle
+          
+        l = searchDet(det_cepa0(1,1,cepa0_shortcut(blok)), det_tmp2, cepa0_shortcut(blok+1)-cepa0_shortcut(blok), N_int)
+        if(l == -1) cycle
+        ll = cepa0_shortcut(blok)-1+l
+        l = det_cepa0_idx(ll)
+        ll = child_num(ll, J)
+      else
+        l = k
+        ll = kk
+      end if
+      
+        
+      if(.not. komoned) then
+        m = 0
+        m2 = 0
+          
+        do while(m < nlink(i_I) .and. m2 < nlink(J))
+          m += 1
+          m2 += 1
+          if(linked(m, i_I) < linked(m2, J)) then
+            m2 -= 1
+            cycle
+          else if(linked(m, i_I) > linked(m2, J)) then
+            m -= 1
+            cycle
+          end if
+          i = det_cepa0_idx(linked(m, i_I))
+          
+          if(h_cache(J,i) == 0.d0) cycle
+          if(h_cache(i_I,i) == 0.d0) cycle
+          
+          komon(0) += 1
+          kn = komon(0)
+          komon(kn) = i
+          
+          do i_state = 1,N_states
+            dkI = h_cache(J,i) * dij(i_I, i, i_state)
+            dleat(i_state, kn, 1) = dkI
+            dleat(i_state, kn, 2) = dkI
+
+            dkI = s2_cache(J,i) * dij(i_I, i, i_state)
+            dleat_s2(i_state, kn, 1) = dkI
+            dleat_s2(i_state, kn, 2) = dkI
+          end do
+
+        end do
+          
+        komoned = .true.
+      end if
+      
+      integer :: hpmin(2)
+      hpmin(1) = 2 - HP(1,k)
+      hpmin(2) = 2 - HP(2,k)
+
+      do m = 1, komon(0)
+        
+        i = komon(m)
+        if(HP(1,i) <= hpmin(1) .and. HP(2,i) <= hpmin(2) ) then
+          cycle
+        end if
+        
+        call apply_excitation(psi_non_ref(1,1,i),exc_Ik,det_tmp,ok,N_int)
+        if(.not. ok) cycle
+          
+        do i_state = 1, N_states 
+          contrib =  dij(i_I, k, i_state) * dleat(i_state, m, 2)
+          contrib_s2 =  dij(i_I, k, i_state) * dleat_s2(i_state, m, 2)
+          delta(i_state,ll,1) += contrib
+          delta_s2(i_state,ll,1) += contrib_s2
+          if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5) then
+            delta(i_state,0,1) -= contrib * ci_inv(i_state) * psi_non_ref_coef(l,i_state)
+            delta_s2(i_state,0,1) -= contrib_s2 * ci_inv(i_state) * psi_non_ref_coef(l,i_state)
+          endif
+          
+          if(I_i == J) cycle
+          contrib =  dij(J, l, i_state) * dleat(i_state, m, 1)
+          contrib_s2 =  dij(J, l, i_state) * dleat_s2(i_state, m, 1)
+          delta(i_state,kk,2) += contrib
+          delta_s2(i_state,kk,2) += contrib_s2
+          if(dabs(psi_ref_coef(J,i_state)).ge.5.d-5) then
+            delta(i_state,0,2) -= contrib * cj_inv(i_state) * psi_non_ref_coef(k,i_state)
+            delta_s2(i_state,0,2) -= contrib_s2 * cj_inv(i_state) * psi_non_ref_coef(k,i_state)
+          end if
+        enddo !i_state
+      end do ! while
+    end do ! kk
+
+      
+      call push_mrsc2_results(zmq_socket_push, I_i, J, delta, delta_s2, task_id) 
+      call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id)
+ 
+!     end if
+    
+  enddo
+
+  deallocate(delta)
+
+  call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id)
+  call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
+  call end_zmq_push_socket(zmq_socket_push,thread)
+
+end
+
+
+subroutine push_mrsc2_results(zmq_socket_push, I_i, J, delta, delta_s2, task_id) 
+  use f77_zmq 
+  implicit none 
+  BEGIN_DOC 
+! Push integrals in the push socket 
+  END_DOC 
+
+  integer, intent(in)            :: i_I, J
+  integer(ZMQ_PTR), intent(in)   :: zmq_socket_push 
+  double precision,intent(inout) :: delta(N_states, 0:N_det_non_ref, 2)
+  double precision,intent(inout) :: delta_s2(N_states, 0:N_det_non_ref, 2)
+  integer, intent(in)            :: task_id 
+  integer                        :: rc , i_state,  i, kk, li
+  integer,allocatable            :: idx(:,:)
+  integer                        :: n(2)
+  logical :: ok
+  
+  allocate(idx(N_det_non_ref,2))
+  rc = f77_zmq_send( zmq_socket_push, i_I, 4, ZMQ_SNDMORE) 
+  if (rc /= 4) then 
+    print *, irp_here,  'f77_zmq_send( zmq_socket_push, i_I, 4, ZMQ_SNDMORE)' 
+    stop 'error' 
+  endif 
+
+  rc = f77_zmq_send( zmq_socket_push, J, 4, ZMQ_SNDMORE) 
+  if (rc /= 4) then 
+    print *, irp_here,  'f77_zmq_send( zmq_socket_push, J, 4, ZMQ_SNDMORE)' 
+    stop 'error' 
+  endif 
+  
+  
+  do kk=1,2
+    n(kk)=0
+    if(kk == 1) li = nlink(j)
+    if(kk == 2) li = nlink(i_I)
+    do i=1, li
+      ok = .false.
+      do i_state=1,N_states
+        if(delta(i_state, i, kk) /= 0d0) then
+          ok = .true.
+          exit
+        end if
+      end do
+      
+      if(ok) then
+        n(kk) += 1
+!         idx(n,kk) = i
+        if(kk == 1) then
+          idx(n(1),1) = det_cepa0_idx(linked(i, J))
+        else
+          idx(n(2),2) = det_cepa0_idx(linked(i, i_I))
+        end if
+        
+        do i_state=1, N_states
+            delta(i_state, n(kk), kk) = delta(i_state, i, kk)
+        end do
+      end if
+    end do
+    
+    rc = f77_zmq_send( zmq_socket_push, n(kk), 4, ZMQ_SNDMORE) 
+    if (rc /= 4) then 
+      print *, irp_here,  'f77_zmq_send( zmq_socket_push, n, 4, ZMQ_SNDMORE)' 
+      stop 'error' 
+    endif 
+    
+    if(n(kk) /= 0) then
+      rc = f77_zmq_send( zmq_socket_push, delta(1,0,kk), (n(kk)+1)*8*N_states, ZMQ_SNDMORE)  ! delta(1,0,1) = delta_I   delta(1,0,2) = delta_J 
+      if (rc /=  (n(kk)+1)*8*N_states) then 
+        print *, irp_here,  'f77_zmq_send( zmq_socket_push, delta, (n(kk)+1)*8*N_states, ZMQ_SNDMORE)'
+        stop 'error' 
+      endif 
+
+      rc = f77_zmq_send( zmq_socket_push, delta_s2(1,0,kk), (n(kk)+1)*8*N_states, ZMQ_SNDMORE)  ! delta_s2(1,0,1) = delta_I   delta_s2(1,0,2) = delta_J 
+      if (rc /=  (n(kk)+1)*8*N_states) then 
+        print *, irp_here,  'f77_zmq_send( zmq_socket_push, delta_s2, (n(kk)+1)*8*N_states, ZMQ_SNDMORE)'
+        stop 'error' 
+      endif 
+      
+      rc = f77_zmq_send( zmq_socket_push, idx(1,kk), n(kk)*4, ZMQ_SNDMORE) 
+      if (rc /=  n(kk)*4) then 
+        print *, irp_here,  'f77_zmq_send( zmq_socket_push, delta, 8*n(kk), ZMQ_SNDMORE)'
+        stop 'error' 
+      endif 
+    end if
+  end do
+  
+  
+  rc = f77_zmq_send( zmq_socket_push, task_id, 4, 0) 
+  if (rc /= 4) then 
+    print *, irp_here,  'f77_zmq_send( zmq_socket_push, task_id, 4, 0)' 
+    stop 'error' 
+  endif 
+ 
+! ! Activate is zmq_socket_push is a REQ 
+!   integer :: idummy 
+!   rc = f77_zmq_recv( zmq_socket_push, idummy, 4, 0) 
+!   if (rc /= 4) then 
+!     print *, irp_here, 'f77_zmq_send( zmq_socket_push, idummy, 4, 0)' 
+!     stop 'error' 
+!   endif 
+end
+
+
+
+subroutine pull_mrsc2_results(zmq_socket_pull, I_i, J, n, idx, delta, delta_s2, task_id) 
+  use f77_zmq 
+  implicit none 
+  BEGIN_DOC 
+! Push integrals in the push socket 
+  END_DOC 
+
+  integer(ZMQ_PTR), intent(in)   :: zmq_socket_pull 
+  integer, intent(out)           :: i_I, J, n(2)
+  double precision, intent(inout) :: delta(N_states, 0:N_det_non_ref, 2)
+  double precision, intent(inout) :: delta_s2(N_states, 0:N_det_non_ref, 2)
+  integer, intent(out)           :: task_id 
+  integer                        :: rc , i, kk
+  integer,intent(inout) :: idx(N_det_non_ref,2)
+  logical :: ok
+  
+  rc = f77_zmq_recv( zmq_socket_pull, i_I, 4, ZMQ_SNDMORE) 
+  if (rc /= 4) then 
+    print *, irp_here,  'f77_zmq_recv( zmq_socket_pull, i_I, 4, ZMQ_SNDMORE)' 
+    stop 'error' 
+  endif 
+  
+  rc = f77_zmq_recv( zmq_socket_pull, J, 4, ZMQ_SNDMORE) 
+  if (rc /= 4) then 
+    print *, irp_here,  'f77_zmq_recv( zmq_socket_pull, J, 4, ZMQ_SNDMORE)' 
+    stop 'error' 
+  endif 
+  
+  do kk = 1, 2
+    rc = f77_zmq_recv( zmq_socket_pull, n(kk), 4, ZMQ_SNDMORE) 
+    if (rc /= 4) then 
+      print *, irp_here,  'f77_zmq_recv( zmq_socket_pull, n, 4, ZMQ_SNDMORE)' 
+      stop 'error' 
+    endif 
+    
+    if(n(kk) /= 0) then
+      rc = f77_zmq_recv( zmq_socket_pull, delta(1,0,kk), (n(kk)+1)*8*N_states, ZMQ_SNDMORE) 
+      if (rc /= (n(kk)+1)*8*N_states) then 
+        print *, irp_here,  'f77_zmq_recv( zmq_socket_pull, delta, (n(kk)+1)*8*N_states, ZMQ_SNDMORE)'
+        stop 'error' 
+      endif 
+      
+      rc = f77_zmq_recv( zmq_socket_pull, delta_s2(1,0,kk), (n(kk)+1)*8*N_states, ZMQ_SNDMORE) 
+      if (rc /= (n(kk)+1)*8*N_states) then 
+        print *, irp_here,  'f77_zmq_recv( zmq_socket_pull, delta_s2, (n(kk)+1)*8*N_states, ZMQ_SNDMORE)'
+        stop 'error' 
+      endif 
+      
+      rc = f77_zmq_recv( zmq_socket_pull, idx(1,kk), n(kk)*4, ZMQ_SNDMORE) 
+      if (rc /= n(kk)*4) then 
+        print *, irp_here,  'f77_zmq_recv( zmq_socket_pull, idx(1,kk), n(kk)*4, ZMQ_SNDMORE)'
+        stop 'error' 
+      endif 
+    end if
+  end do
+  
+  rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0) 
+  if (rc /= 4) then 
+    print *, irp_here,  'f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)' 
+    stop 'error' 
+  endif 
+
+ 
+! ! Activate is zmq_socket_pull is a REP 
+!   integer :: idummy 
+!   rc = f77_zmq_send( zmq_socket_pull, idummy, 4, 0) 
+!   if (rc /= 4) then 
+!     print *, irp_here, 'f77_zmq_send( zmq_socket_pull, idummy, 4, 0)' 
+!     stop 'error' 
+!   endif 
+end
+
+
+
+subroutine mrsc2_dressing_collector(delta_ii_,delta_ij_,delta_ii_s2_,delta_ij_s2_)
+  use f77_zmq
+  implicit none
+  BEGIN_DOC 
+! Collects results from the AO integral calculation 
+  END_DOC 
+ 
+  double precision,intent(inout)               :: delta_ij_(N_states,N_det_non_ref,N_det_ref) 
+  double precision,intent(inout)               :: delta_ii_(N_states,N_det_ref)
+  double precision,intent(inout)               :: delta_ij_s2_(N_states,N_det_non_ref,N_det_ref) 
+  double precision,intent(inout)               :: delta_ii_s2_(N_states,N_det_ref)
+
+!   integer                        :: j,l
+  integer                        :: rc 
+   
+  double precision, allocatable  :: delta(:,:,:), delta_s2(:,:,:) 
+   
+  integer(ZMQ_PTR),external      :: new_zmq_to_qp_run_socket 
+  integer(ZMQ_PTR)               :: zmq_to_qp_run_socket 
+   
+  integer(ZMQ_PTR), external     :: new_zmq_pull_socket 
+  integer(ZMQ_PTR)               :: zmq_socket_pull 
+   
+  integer*8                      :: control, accu 
+  integer                        :: task_id, more 
+ 
+  integer                        :: I_i, J, l, i_state, n(2), kk
+  integer,allocatable :: idx(:,:)
+  
+  delta_ii_(:,:) = 0d0
+  delta_ij_(:,:,:) = 0d0
+  delta_ii_s2_(:,:) = 0d0
+  delta_ij_s2_(:,:,:) = 0d0
+
+  zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() 
+  zmq_socket_pull = new_zmq_pull_socket() 
+ 
+  allocate ( delta(N_states,0:N_det_non_ref,2), delta_s2(N_states,0:N_det_non_ref,2) ) 
+  
+  allocate(idx(N_det_non_ref,2))
+  more = 1 
+  do while (more == 1) 
+         
+    call pull_mrsc2_results(zmq_socket_pull, I_i, J, n, idx, delta, delta_s2, task_id)
+    
+
+      do l=1, n(1)
+        do i_state=1,N_states
+          delta_ij_(i_state,idx(l,1),i_I) += delta(i_state,l,1)
+          delta_ij_s2_(i_state,idx(l,1),i_I) += delta_s2(i_state,l,1)
+        end do
+      end do
+      
+      do l=1, n(2)
+        do i_state=1,N_states
+          delta_ij_(i_state,idx(l,2),J) += delta(i_state,l,2)
+          delta_ij_s2_(i_state,idx(l,2),J) += delta_s2(i_state,l,2)
+        end do
+      end do
+
+    
+       if(n(1) /= 0) then 
+       do i_state=1,N_states
+         delta_ii_(i_state,i_I) += delta(i_state,0,1)
+         delta_ii_s2_(i_state,i_I) += delta_s2(i_state,0,1)
+       end do
+       end if
+
+      if(n(2) /= 0) then 
+       do i_state=1,N_states
+         delta_ii_(i_state,J) += delta(i_state,0,2)
+         delta_ii_s2_(i_state,J) += delta_s2(i_state,0,2)
+       end do
+       end if
+
+
+    if (task_id /= 0) then 
+      call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more) 
+    endif 
+
+ 
+  enddo 
+  deallocate( delta, delta_s2 )
+ 
+  call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
+  call end_zmq_pull_socket(zmq_socket_pull)
+
+end
+
+
+
+
+ BEGIN_PROVIDER [ double precision, delta_ij_old, (N_states,N_det_non_ref,N_det_ref) ]
+&BEGIN_PROVIDER [ double precision, delta_ii_old, (N_states,N_det_ref) ]
+&BEGIN_PROVIDER [ double precision, delta_ij_s2_old, (N_states,N_det_non_ref,N_det_ref) ]
+&BEGIN_PROVIDER [ double precision, delta_ii_s2_old, (N_states,N_det_ref) ]
+  implicit none
+  
+  integer                         :: i_state, i, i_I, J, k, kk, degree, degree2, m, l, deg, ni, m2
+  integer                         :: p1,p2,h1,h2,s1,s2, blok, I_s, J_s, nex, nzer, ntot
+!   integer, allocatable            :: linked(:,:), blokMwen(:, :), nlink(:)
+  logical                         :: ok
+  double precision                :: phase_iI, phase_Ik, phase_Jl, phase_Ji, phase_al, diI, hIi, hJi, delta_JI, dkI(N_states), HkI, ci_inv(N_states), dia_hla(N_states)
+  double precision                :: contrib, wall, iwall ! , searchance(N_det_ref)
+  integer, dimension(0:2,2,2)     :: exc_iI, exc_Ik, exc_IJ
+  integer(bit_kind)               :: det_tmp(N_int, 2), det_tmp2(N_int, 2), inac, virt
+  integer, external               :: get_index_in_psi_det_sorted_bit, searchDet, detCmp
+  logical, external               :: is_in_wavefunction, isInCassd, detEq
+  character*(512)                :: task 
+  integer(ZMQ_PTR)               :: zmq_to_qp_run_socket 
+  
+  integer :: KKsize = 1000000
+  
+  
+  call new_parallel_job(zmq_to_qp_run_socket,'mrsc2')
+
+
+  call wall_time(iwall)
+!   allocate(linked(N_det_non_ref, N_det_ref), blokMwen(N_det_non_ref, N_det_ref), nlink(N_det_ref))
+  
+
+!   searchance = 0d0
+!   do J = 1, N_det_ref
+!     nlink(J) = 0
+!     do blok=1,cepa0_shortcut(0)
+!     do k=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1
+!       call get_excitation_degree(psi_ref(1,1,J),det_cepa0(1,1,k),degree,N_int)
+!       if(degree <= 2) then
+!         nlink(J) += 1
+!         linked(nlink(J),J) = k
+!         blokMwen(nlink(J),J) = blok
+!         searchance(J) += 1d0 + log(dfloat(cepa0_shortcut(blok+1) - cepa0_shortcut(blok)))
+!       end if
+!     end do
+!     end do
+!   end do
+
+     
+     
+!   stop
+  nzer = 0
+  ntot = 0
+  do nex = 3, 0, -1
+    print *, "los ",nex
+    do I_s = N_det_ref, 1, -1
+!         if(mod(I_s,1) == 0) then
+!           call wall_time(wall)
+!           wall = wall-iwall
+!           print *, I_s, "/", N_det_ref, wall * (dfloat(N_det_ref) / dfloat(I_s)), wall, wall * (dfloat(N_det_ref) / dfloat(I_s))-wall
+!         end if
+
+
+      do J_s = 1, I_s
+      
+        call get_excitation_degree(psi_ref(1,1,J_s), psi_ref(1,1,I_s), degree, N_int)
+        if(degree /= nex) cycle
+        if(nex == 3) nzer = nzer + 1
+        ntot += 1
+!           if(degree > 3) then
+!             deg += 1
+!             cycle
+!           else if(degree == -10) then
+!             KKsize = 100000
+!           else
+!             KKsize = 1000000
+!           end if
+        
+        
+        
+        if(searchance(I_s) < searchance(J_s)) then
+          i_I = I_s
+          J = J_s
+        else
+          i_I = J_s
+          J = I_s
+        end if
+        
+        KKsize = nlink(1)
+        if(nex == 0) KKsize = int(float(nlink(1)) / float(nlink(i_I)) * (float(nlink(1)) / 64d0))
+        
+        !if(KKsize == 0) stop "ZZEO"
+        
+        do kk = 1 , nlink(i_I), KKsize
+          write(task,*) I_i, J, kk, int(min(kk+KKsize-1, nlink(i_I)))
+          call add_task_to_taskserver(zmq_to_qp_run_socket,task)
+        end do
+        
+  !       do kk = 1 , nlink(i_I)
+  !         k = linked(kk,i_I)
+  !         blok = blokMwen(kk,i_I)
+  !         write(task,*) I_i, J, k, blok
+  !         call add_task_to_taskserver(zmq_to_qp_run_socket,task)
+  !         
+  !       enddo !kk
+      enddo !J
+          
+    enddo !I
+  end do ! nex
+  print *, "tasked"
+!  integer(ZMQ_PTR)               ∷ collector_thread
+!  external                       ∷ ao_bielec_integrals_in_map_collector
+!  rc = pthread_create(collector_thread, mrsc2_dressing_collector)
+  print *, nzer, ntot, float(nzer) / float(ntot)
+  provide nproc
+  !$OMP PARALLEL DEFAULT(none)  SHARED(delta_ii_old,delta_ij_old,delta_ii_s2_old,delta_ij_s2_old)  PRIVATE(i) NUM_THREADS(nproc+1)
+      i = omp_get_thread_num()
+      if (i==0) then
+        call mrsc2_dressing_collector(delta_ii_old,delta_ij_old,delta_ii_s2_old,delta_ij_s2_old)
+      else
+        call mrsc2_dressing_slave_inproc(i)
+      endif
+  !$OMP END PARALLEL
+
+!  rc = pthread_join(collector_thread)
+  call end_parallel_job(zmq_to_qp_run_socket, 'mrsc2')
+    
+
+END_PROVIDER
+
+
+

plugins/mrcc_selected/ezfio_interface.irp.f

@@ -0,0 +1,61 @@
+! DO NOT MODIFY BY HAND
+! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py
+! from file /home/scemama/quantum_package/src/mrcc_selected/EZFIO.cfg
+
+
+BEGIN_PROVIDER [ double precision, thresh_dressed_ci  ]
+  implicit none
+  BEGIN_DOC
+! Threshold on the convergence of the dressed CI energy
+  END_DOC
+
+  logical                        :: has
+  PROVIDE ezfio_filename
+  
+  call ezfio_has_mrcc_selected_thresh_dressed_ci(has)
+  if (has) then
+    call ezfio_get_mrcc_selected_thresh_dressed_ci(thresh_dressed_ci)
+  else
+    print *, 'mrcc_selected/thresh_dressed_ci not found in EZFIO file'
+    stop 1
+  endif
+
+END_PROVIDER
+
+BEGIN_PROVIDER [ integer, n_it_max_dressed_ci  ]
+  implicit none
+  BEGIN_DOC
+! Maximum number of dressed CI iterations
+  END_DOC
+
+  logical                        :: has
+  PROVIDE ezfio_filename
+  
+  call ezfio_has_mrcc_selected_n_it_max_dressed_ci(has)
+  if (has) then
+    call ezfio_get_mrcc_selected_n_it_max_dressed_ci(n_it_max_dressed_ci)
+  else
+    print *, 'mrcc_selected/n_it_max_dressed_ci not found in EZFIO file'
+    stop 1
+  endif
+
+END_PROVIDER
+
+BEGIN_PROVIDER [ integer, lambda_type  ]
+  implicit none
+  BEGIN_DOC
+! lambda type
+  END_DOC
+
+  logical                        :: has
+  PROVIDE ezfio_filename
+  
+  call ezfio_has_mrcc_selected_lambda_type(has)
+  if (has) then
+    call ezfio_get_mrcc_selected_lambda_type(lambda_type)
+  else
+    print *, 'mrcc_selected/lambda_type not found in EZFIO file'
+    stop 1
+  endif
+
+END_PROVIDER

plugins/mrcc_selected/mrcc_selected.irp.f

@@ -0,0 +1,19 @@
+program mrsc2sub
+  implicit none
+  double precision, allocatable  :: energy(:)
+  allocate (energy(N_states))
+  
+  !mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc
+  mrmode = 3
+  
+  read_wf = .True.
+  SOFT_TOUCH read_wf
+  call print_cas_coefs
+  call set_generators_bitmasks_as_holes_and_particles
+  call run(N_states,energy)
+  if(do_pt2_end)then
+    call run_pt2(N_states,energy)
+  endif
+  deallocate(energy)
+end
+

plugins/mrcc_selected/mrcepa0_general.irp.f

@@ -0,0 +1,245 @@
+
+
+subroutine run(N_st,energy)
+  implicit none
+  
+  integer, intent(in) :: N_st 
+  double precision, intent(out) :: energy(N_st) 
+
+  integer :: i,j
+
+  double precision :: E_new, E_old, delta_e
+  integer :: iteration
+  double precision :: E_past(4)
+  
+  integer :: n_it_mrcc_max
+  double precision :: thresh_mrcc
+  double precision, allocatable :: lambda(:)
+  allocate (lambda(N_states))
+
+  
+  thresh_mrcc = thresh_dressed_ci
+  n_it_mrcc_max = n_it_max_dressed_ci
+
+  if(n_it_mrcc_max == 1) then
+    do j=1,N_states_diag
+      do i=1,N_det
+        psi_coef(i,j) = CI_eigenvectors_dressed(i,j)
+      enddo
+    enddo
+    SOFT_TOUCH psi_coef ci_energy_dressed
+    call write_double(6,ci_energy_dressed(1),"Final MRCC energy")
+    call ezfio_set_mrcepa0_energy(ci_energy_dressed(1))
+    call save_wavefunction
+    energy(:) = ci_energy_dressed(:)
+  else
+    E_new = 0.d0
+    delta_E = 1.d0
+    iteration = 0
+    lambda = 1.d0
+    do while (delta_E > thresh_mrcc)
+      iteration += 1
+      print *,  '===========================' 
+      print *,  'MRCEPA0 Iteration', iteration
+      print *,  '===========================' 
+      print *,  ''
+      E_old = sum(ci_energy_dressed)
+      call write_double(6,ci_energy_dressed(1),"MRCEPA0 energy")
+      call diagonalize_ci_dressed(lambda)
+      E_new = sum(ci_energy_dressed)
+      delta_E = dabs(E_new - E_old)
+      call save_wavefunction
+      call ezfio_set_mrcepa0_energy(ci_energy_dressed(1))
+      if (iteration >= n_it_mrcc_max) then
+        exit
+      endif
+    enddo
+    call write_double(6,ci_energy_dressed(1),"Final MRCEPA0 energy")
+    energy(:) = ci_energy_dressed(:)
+  endif
+end
+
+
+subroutine print_cas_coefs
+  implicit none
+
+  integer :: i,j
+  print *,  'CAS'
+  print *,  '==='
+  do i=1,N_det_cas
+    print *,  (psi_cas_coef(i,j), j=1,N_states)
+    call debug_det(psi_cas(1,1,i),N_int)
+  enddo
+  call write_double(6,ci_energy(1),"Initial CI energy")
+
+end
+
+
+
+
+subroutine run_pt2_old(N_st,energy) 
+  implicit none 
+  integer :: i,j,k 
+  integer, intent(in)          :: N_st 
+  double precision, intent(in) :: energy(N_st) 
+  double precision :: pt2_redundant(N_st), pt2(N_st)
+  double precision :: norm_pert(N_st),H_pert_diag(N_st)
+  
+  pt2_redundant = 0.d0 
+  pt2 = 0d0
+  !if(lambda_mrcc_pt2(0)  == 0) return
+  
+  print*,'Last iteration only to compute the PT2' 
+  
+  print * ,'Computing the redundant PT2 contribution'
+
+  if (mrmode == 1) then
+
+    N_det_generators = lambda_mrcc_kept(0) 
+    N_det_selectors = lambda_mrcc_kept(0) 
+
+    do i=1,N_det_generators
+      j = lambda_mrcc_kept(i)
+      do k=1,N_int
+        psi_det_generators(k,1,i) = psi_non_ref(k,1,j)
+        psi_det_generators(k,2,i) = psi_non_ref(k,2,j)
+        psi_selectors(k,1,i) = psi_non_ref(k,1,j)
+        psi_selectors(k,2,i) = psi_non_ref(k,2,j)
+      enddo
+      do k=1,N_st
+        psi_coef_generators(i,k) = psi_non_ref_coef(j,k)
+        psi_selectors_coef(i,k) = psi_non_ref_coef(j,k)
+      enddo
+    enddo
+
+  else
+
+    N_det_generators = N_det_non_ref
+    N_det_selectors = N_det_non_ref
+
+    do i=1,N_det_generators
+      j = i
+      do k=1,N_int
+        psi_det_generators(k,1,i) = psi_non_ref(k,1,j)
+        psi_det_generators(k,2,i) = psi_non_ref(k,2,j)
+        psi_selectors(k,1,i) = psi_non_ref(k,1,j)
+        psi_selectors(k,2,i) = psi_non_ref(k,2,j)
+      enddo
+      do k=1,N_st
+        psi_coef_generators(i,k) = psi_non_ref_coef(j,k)
+        psi_selectors_coef(i,k) = psi_non_ref_coef(j,k)
+      enddo
+    enddo
+
+  endif
+  
+  SOFT_TOUCH N_det_selectors psi_selectors_coef psi_selectors N_det_generators psi_det_generators psi_coef_generators ci_eigenvectors_dressed ci_eigenvectors_s2_dressed ci_electronic_energy_dressed
+  SOFT_TOUCH psi_ref_coef_diagonalized psi_ref_energy_diagonalized
+
+  call H_apply_mrcepa_PT2(pt2_redundant, norm_pert, H_pert_diag,  N_st) 
+  
+  print * ,'Computing the remaining contribution'
+
+  threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
+  threshold_generators = max(threshold_generators,threshold_generators_pt2)
+
+  N_det_generators = N_det_non_ref + N_det_ref
+  N_det_selectors = N_det_non_ref + N_det_ref
+  
+  psi_det_generators(:,:,:N_det_ref) = psi_ref(:,:,:N_det_ref)
+  psi_selectors(:,:,:N_det_ref) = psi_ref(:,:,:N_det_ref)
+  psi_coef_generators(:N_det_ref,:) = psi_ref_coef(:N_det_ref,:)
+  psi_selectors_coef(:N_det_ref,:) = psi_ref_coef(:N_det_ref,:)
+  
+  do i=N_det_ref+1,N_det_generators
+    j = i-N_det_ref
+    do k=1,N_int
+      psi_det_generators(k,1,i) = psi_non_ref(k,1,j)
+      psi_det_generators(k,2,i) = psi_non_ref(k,2,j)
+      psi_selectors(k,1,i) = psi_non_ref(k,1,j)
+      psi_selectors(k,2,i) = psi_non_ref(k,2,j)
+    enddo
+    do k=1,N_st
+      psi_coef_generators(i,k) = psi_non_ref_coef(j,k)
+      psi_selectors_coef(i,k) = psi_non_ref_coef(j,k)
+    enddo
+  enddo
+  
+  SOFT_TOUCH N_det_selectors psi_selectors_coef psi_selectors N_det_generators psi_det_generators psi_coef_generators ci_eigenvectors_dressed ci_eigenvectors_s2_dressed ci_electronic_energy_dressed
+  SOFT_TOUCH psi_ref_coef_diagonalized psi_ref_energy_diagonalized
+
+  call H_apply_mrcepa_PT2(pt2, norm_pert, H_pert_diag,  N_st) 
+ 
+
+  print *, "Redundant PT2 :",pt2_redundant
+  print *, "Full      PT2 :",pt2
+  print *, lambda_mrcc_kept(0), N_det, N_det_ref, psi_coef(1,1), psi_ref_coef(1,1)
+  pt2 = pt2 - pt2_redundant
+  
+  print *,  'Final step' 
+  print *,  'N_det    = ', N_det 
+  print *,  'N_states = ', N_states 
+  print *,  'PT2      = ', pt2 
+  print *,  'E        = ', energy 
+  print *,  'E+PT2    = ', energy+pt2 
+  print *,  '-----' 
+ 
+
+  call ezfio_set_mrcepa0_energy_pt2(energy(1)+pt2(1))
+
+end 
+
+subroutine run_pt2(N_st,energy) 
+  implicit none 
+  integer :: i,j,k 
+  integer, intent(in)          :: N_st 
+  double precision, intent(in) :: energy(N_st) 
+  double precision :: pt2(N_st)
+  double precision :: norm_pert(N_st),H_pert_diag(N_st)
+  
+  pt2 = 0d0
+  !if(lambda_mrcc_pt2(0)  == 0) return
+  
+  print*,'Last iteration only to compute the PT2' 
+  
+  N_det_generators = N_det_cas
+  N_det_selectors = N_det_non_ref
+
+  do i=1,N_det_generators
+    do k=1,N_int
+      psi_det_generators(k,1,i) = psi_ref(k,1,i)
+      psi_det_generators(k,2,i) = psi_ref(k,2,i)
+    enddo
+    do k=1,N_st
+      psi_coef_generators(i,k) = psi_ref_coef(i,k)
+    enddo
+  enddo
+  do i=1,N_det
+    do k=1,N_int
+      psi_selectors(k,1,i) = psi_det_sorted(k,1,i)
+      psi_selectors(k,2,i) = psi_det_sorted(k,2,i)
+    enddo
+    do k=1,N_st
+      psi_selectors_coef(i,k) = psi_coef_sorted(i,k)
+    enddo
+  enddo
+
+  SOFT_TOUCH N_det_selectors psi_selectors_coef psi_selectors N_det_generators psi_det_generators psi_coef_generators ci_eigenvectors_dressed ci_eigenvectors_s2_dressed ci_electronic_energy_dressed
+  SOFT_TOUCH psi_ref_coef_diagonalized psi_ref_energy_diagonalized
+
+  call H_apply_mrcepa_PT2(pt2, norm_pert, H_pert_diag,  N_st) 
+  
+!  call ezfio_set_full_ci_energy_pt2(energy+pt2)
+
+  print *,  'Final step' 
+  print *,  'N_det    = ', N_det 
+  print *,  'N_states = ', N_states 
+  print *,  'PT2      = ', pt2 
+  print *,  'E        = ', energy 
+  print *,  'E+PT2    = ', energy+pt2 
+  print *,  '-----' 
+
+  call ezfio_set_mrcepa0_energy_pt2(energy(1)+pt2(1))
+
+end 
+

plugins/mrcepa0/.gitignore

@@ -0,0 +1,5 @@
+IRPF90_temp/
+IRPF90_man/
+irpf90.make
+irpf90_entities
+tags

plugins/mrcepa0/README.rst

@@ -6,7 +6,203 @@ Needed Modules
 ==============
 .. Do not edit this section It was auto-generated
 .. by the `update_README.py` script.
+
+
+.. image:: tree_dependency.png
+
+* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
+* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_
+* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full>`_
+* `Psiref_CAS <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS>`_
+* `MRCC_Utils <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils>`_
+* `ZMQ <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ>`_
+
 Documentation
 =============
 .. Do not edit this section It was auto-generated
 .. by the `update_README.py` script.
+
+
+`active_sorb <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L371>`_
+  Undocumented
+
+
+`blokmwen <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L375>`_
+  Undocumented
+
+
+`cepa0_shortcut <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L367>`_
+  Undocumented
+
+
+`child_num <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L377>`_
+  Undocumented
+
+
+`delta_cas <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L539>`_
+  Undocumented
+
+
+`delta_ii <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L317>`_
+  Undocumented
+
+
+`delta_ii_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L6>`_
+  Undocumented
+
+
+`delta_ii_old <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L468>`_
+  Undocumented
+
+
+`delta_ij <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L316>`_
+  Undocumented
+
+
+`delta_ij_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L5>`_
+  Undocumented
+
+
+`delta_ij_old <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L467>`_
+  Undocumented
+
+
+`delta_mrcepa0_ii <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L641>`_
+  Undocumented
+
+
+`delta_mrcepa0_ij <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L640>`_
+  Undocumented
+
+
+`delta_sub_ii <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L749>`_
+  Undocumented
+
+
+`delta_sub_ij <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L748>`_
+  Undocumented
+
+
+`det_cepa0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L372>`_
+  Undocumented
+
+
+`det_cepa0_active <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L369>`_
+  Undocumented
+
+
+`det_cepa0_idx <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L368>`_
+  Undocumented
+
+
+`det_ref_active <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L370>`_
+  Undocumented
+
+
+`filter_tq <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L875>`_
+  Undocumented
+
+
+`filter_tq_micro <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L931>`_
+  Undocumented
+
+
+`gethp <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L603>`_
+  Undocumented
+
+
+`h_ <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L863>`_
+  Undocumented
+
+
+`hp <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L360>`_
+  Undocumented
+
+
+`isincassd <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L571>`_
+  Undocumented
+
+
+`lambda_type <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/ezfio_interface.irp.f#L44>`_
+  lambda type
+
+
+`linked <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L374>`_
+  Undocumented
+
+
+`mrcc_part_dress <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L55>`_
+  Undocumented
+
+
+`mrcepa0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcepa0.irp.f#L1>`_
+  Undocumented
+
+
+`mrsc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrsc2.irp.f#L1>`_
+  Undocumented
+
+
+`mrsc2_dressing_collector <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L375>`_
+  Collects results from the AO integral calculation
+
+
+`mrsc2_dressing_slave <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L20>`_
+  Task for parallel MR-SC2
+
+
+`mrsc2_dressing_slave_inproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L11>`_
+  Task for parallel MR-SC2
+
+
+`mrsc2_dressing_slave_tcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L1>`_
+  Task for parallel MR-SC2
+
+
+`mrsc2sub <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc.irp.f#L1>`_
+  Undocumented
+
+
+`n_it_max_dressed_ci <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/ezfio_interface.irp.f#L25>`_
+  Maximum number of dressed CI iterations
+
+
+`nlink <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L373>`_
+  Undocumented
+
+
+`print_cas_coefs <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcepa0_general.irp.f#L62>`_
+  Undocumented
+
+
+`pull_mrsc2_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L308>`_
+  Push integrals in the push socket
+
+
+`push_mrsc2_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L211>`_
+  Push integrals in the push socket
+
+
+`run <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcepa0_general.irp.f#L3>`_
+  Undocumented
+
+
+`run_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcepa0_general.irp.f#L191>`_
+  Undocumented
+
+
+`run_pt2_old <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcepa0_general.irp.f#L79>`_
+  Undocumented
+
+
+`searchance <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L376>`_
+  Undocumented
+
+
+`set_det_bit <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L851>`_
+  Undocumented
+
+
+`thresh_dressed_ci <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/ezfio_interface.irp.f#L6>`_
+  Threshold on the convergence of the dressed CI energy
+

plugins/mrcepa0/dressing.irp.f

@@ -300,22 +300,22 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_gen
       enddo
       call omp_set_lock( psi_ref_lock(i_I) )
       do i_state=1,N_states
-!        if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5)then
+        if(dabs(psi_ref_coef(i_I,i_state)).ge.1.d-3)then
-!          do l_sd=1,idx_alpha(0)
+          do l_sd=1,idx_alpha(0)
-!            k_sd = idx_alpha(l_sd)
+            k_sd = idx_alpha(l_sd)
-!            delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + dIa_hla(i_state,k_sd)
+            delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + dIa_hla(i_state,k_sd)
-!            delta_ii_(i_state,i_I) = delta_ii_(i_state,i_I) - dIa_hla(i_state,k_sd) * ci_inv(i_state) * psi_non_ref_coef_transp(i_state,k_sd)
+            delta_ii_(i_state,i_I) = delta_ii_(i_state,i_I) - dIa_hla(i_state,k_sd) * ci_inv(i_state) * psi_non_ref_coef_transp(i_state,k_sd)
-!            delta_ij_s2_(i_state,k_sd,i_I) = delta_ij_s2_(i_state,k_sd,i_I) + dIa_sla(i_state,k_sd)
+            delta_ij_s2_(i_state,k_sd,i_I) = delta_ij_s2_(i_state,k_sd,i_I) + dIa_sla(i_state,k_sd)
-!            delta_ii_s2_(i_state,i_I) = delta_ii_s2_(i_state,i_I) - dIa_sla(i_state,k_sd) * ci_inv(i_state) * psi_non_ref_coef_transp(i_state,k_sd)
+            delta_ii_s2_(i_state,i_I) = delta_ii_s2_(i_state,i_I) - dIa_sla(i_state,k_sd) * ci_inv(i_state) * psi_non_ref_coef_transp(i_state,k_sd)
-!          enddo
+          enddo
-!        else
+        else
           delta_ii_(i_state,i_I)  = 0.d0
           do l_sd=1,idx_alpha(0)
             k_sd = idx_alpha(l_sd)
             delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + 0.5d0*dIa_hla(i_state,k_sd)
             delta_ij_s2_(i_state,k_sd,i_I) = delta_ij_s2_(i_state,k_sd,i_I) + 0.5d0*dIa_sla(i_state,k_sd)
           enddo
-!        endif
+        endif
       enddo
       call omp_unset_lock( psi_ref_lock(i_I) )
     enddo
@@ -691,7 +691,7 @@ subroutine getHP(a,h,p,Nint)
   end do lh
   h = deg
   !isInCassd = .true.
-end function
+end subroutine
 
 
  BEGIN_PROVIDER [ double precision, delta_mrcepa0_ij, (N_det_ref,N_det_non_ref,N_states) ]
@@ -716,6 +716,9 @@ end function
   integer :: II, blok
   integer*8, save :: notf = 0
 
+
+  PROVIDE psi_ref_coef psi_non_ref_coef
+ 
   call wall_time(wall)
   allocate(idx_sorted_bit(N_det), sortRef(N_int,2,N_det_ref))
   
@@ -784,7 +787,7 @@ end function
           contrib = delta_cas(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state)
           contrib_s2 = delta_cas_s2(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state)
           
-          if(dabs(psi_ref_coef(J,i_state)).ge.5.d-5) then
+          if(dabs(psi_ref_coef(J,i_state)).ge.1.d-3) then
             contrib2 = contrib / psi_ref_coef(J, i_state) * psi_non_ref_coef(det_cepa0_idx(i),i_state)
             contrib2_s2 = contrib_s2 / psi_ref_coef(J, i_state) * psi_non_ref_coef(det_cepa0_idx(i),i_state)
             !$OMP ATOMIC
@@ -839,8 +842,7 @@ END_PROVIDER
     delta_sub_ij(:,:,:) = 0d0
     delta_sub_ii(:,:) = 0d0
     
-    provide mo_bielec_integrals_in_map
+    provide mo_bielec_integrals_in_map N_det_non_ref psi_ref_coef psi_non_ref_coef 
-    
     
     !$OMP PARALLEL DO default(none) schedule(dynamic,10) shared(delta_sub_ij, delta_sub_ii)       &
     !$OMP private(i, J, k, degree, degree2, l, deg, ni)       &
@@ -895,7 +897,7 @@ END_PROVIDER
             call apply_excitation(psi_non_ref(1,1,i),exc_Ik,det_tmp,ok,N_int)
             if(ok) cycle
             contrib = delta_IJk * HIl * lambda_mrcc(i_state,l)   
-            if(dabs(psi_ref_coef(II,i_state)).ge.5.d-5) then
+            if(dabs(psi_ref_coef(II,i_state)).ge.1.d-3) then
               contrib2 = contrib / psi_ref_coef(II, i_state) * psi_non_ref_coef(l,i_state)
               !$OMP ATOMIC
               delta_sub_ii(II,i_state) -= contrib2

plugins/qmcpack/qp_convert_qmcpack_to_ezfio.py

@@ -364,10 +364,6 @@ for line_raw in det_without_header.split("\n"):
         try:
             float(line)
         except ValueError:
-
-            print line_raw.strip(), len(line_raw.strip())
-            print l_order_mo, len(l_order_mo)
-
             line_order = [line_raw[i] for i in l_order_mo]
             line= "".join([d_rep[x] if x in d_rep else x for x in line_raw])
 

scripts/compilation/qp_create_ninja.py

@@ -476,7 +476,7 @@ def ninja_irpf90_make_build(path_module, l_needed_molule, d_irp):
     # ~#~#~#~#~#~ #
 
     l_creation = [join(path_module.abs, i)
-                  for i in ["irpf90.make", "irpf90_entities", "tags",
+                  for i in ["irpf90_entities", "tags",
                             "IRPF90_temp/build.ninja"]]
     str_creation = " ".join(l_creation)
 

scripts/ezfio_interface/qp_convert_output_to_ezfio.py

@@ -12,26 +12,25 @@ Option:
 
 """
 
-
 import sys
 import os
 from functools import reduce
 
-
 # ~#~#~#~#~#~#~#~ #
 # Add to the path #
 # ~#~#~#~#~#~#~#~ #
 
-
 try:
     QP_ROOT = os.environ["QP_ROOT"]
 except:
     print "Error: QP_ROOT environment variable not found."
     sys.exit(1)
 else:
-    sys.path = [QP_ROOT + "/install/EZFIO/Python",
+
-                QP_ROOT + "/resultsFile",
+    sys.path = [ QP_ROOT + "/install/EZFIO/Python", 
-                QP_ROOT + "/scripts"] + sys.path
+                 QP_ROOT + "/resultsFile", 
+                 QP_ROOT + "/scripts"] + sys.path
+
 
 # ~#~#~#~#~#~ #
 # I m p o r t #
@@ -39,7 +38,6 @@ else:
 
 from ezfio import ezfio
 
-
 try:
     from resultsFile import *
 except:
@@ -254,7 +252,7 @@ def write_ezfio(res, filename):
         for coef in m.vector:
             MoMatrix.append(coef)
 
-    while len(MoMatrix) < len(MOs[0].vector) ** 2:
+    while len(MoMatrix) < len(MOs[0].vector)**2:
         MoMatrix.append(0.)
 
     # ~#~#~#~#~ #
@@ -273,7 +271,129 @@ def write_ezfio(res, filename):
     # \_|  |___/\___|\__,_|\__,_|\___/
     #
 
-    ezfio.set_pseudo_do_pseudo(False)
+    # INPUT
+    # {% for lanel,zcore, l_block in l_atom  $}
+    #       #local l_block l=0}
+    #       {label} GEN {zcore} {len(l_block)-1 #lmax_block}
+    #       {% for l_param in l_block%}
+    #                {len(l_param) # list of parameter aka n_max_bock_max(n)}
+    #                {% for coef,n,zeta for l_param}
+    #                    {coef,n, zeta}
+
+    # OUTPUT
+
+    # Local are 1 array padded by max(n_max_block) when l == 0  (output:k_loc_max)
+    # v_k[n-2][atom] = value
+
+    #No Local are 2 array padded with max of lmax_block when l!=0 (output:lmax+1)  and max(n_max_block)whem l !=0 (kmax)
+    # v_kl[l][n-2][atom] = value
+
+    def pad(array, size, value=0):
+        new_array = array
+        for add in xrange(len(array), size):
+            new_array.append(value)
+
+        return new_array
+
+    def parse_str(pseudo_str):
+        '''Return 4d array  atom,l,n, attribute (attribute is coef, n, zeta)'''
+        matrix = []
+        array_l_max_block = []
+        array_z_remove = []
+
+        for block in [b for b in pseudo_str.split('\n\n') if b]:
+            #First element is header, the rest are l_param 
+            array_party = [i for i in re.split(r"\n\d+\n", block) if i]
+
+            z_remove, l_max_block = map(int, array_party[0].split()[-2:])
+            array_l_max_block.append(l_max_block)
+            array_z_remove.append(z_remove)
+
+            matrix.append([[coef_n_zeta.split()[1:] for coef_n_zeta in l.split('\n')] for l in array_party[1:]])
+
+        return (matrix, array_l_max_block, array_z_remove)
+
+    def get_local_stuff(matrix):
+
+        matrix_local_unpad = [atom[0] for atom in matrix]
+        k_loc_max = max(len(i) for i in matrix_local_unpad)
+
+        matrix_local = [ pad(ll, k_loc_max, [0., 2, 0.]) for ll in matrix_local_unpad]
+
+        m_coef = [[float(i[0]) for i in atom] for atom in matrix_local]
+        m_n = [[int(i[1]) - 2 for i in atom] for atom in matrix_local]
+        m_zeta = [[float(i[2]) for i in atom] for atom in matrix_local]
+        return (k_loc_max, m_coef, m_n, m_zeta)
+
+    def get_non_local_stuff(matrix):
+
+        matrix_unlocal_unpad = [atom[1:] for atom in matrix]
+        l_max_block = max(len(i) for i in matrix_unlocal_unpad)
+        k_max = max([len(item) for row in matrix_unlocal_unpad for item in row])
+
+        matrix_unlocal_semipaded = [[pad(item, k_max, [0., 2, 0.]) for item in row] for row in matrix_unlocal_unpad]
+
+        empty_row = [[0., 2, 0.] for k in range(l_max_block)]
+        matrix_unlocal = [  pad(ll, l_max_block, empty_row) for ll in matrix_unlocal_semipaded ]
+
+        m_coef_noloc = [[[float(k[0]) for k in j] for j in i] for i in matrix_unlocal]
+        m_n_noloc =    [[[int(k[1]) - 2 for k in j] for j in i]  for i in matrix_unlocal]
+        m_zeta_noloc = [[[float(k[2]) for k in j] for j in i] for i in matrix_unlocal]
+
+        return (l_max_block, k_max, m_coef_noloc, m_n_noloc, m_zeta_noloc)
+
+    try:
+        pseudo_str = res_file.get_pseudo()
+        matrix, array_l_max_block, array_z_remove = parse_str(pseudo_str)
+
+    except:
+        ezfio.set_pseudo_do_pseudo(False)
+    else:
+        ezfio.set_pseudo_do_pseudo(True)
+
+        # ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
+        # Z _ e f f , a l p h a / b e t a _ e l e c #
+        # ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
+
+        ezfio.pseudo_charge_remove = array_z_remove
+        ezfio.nuclei_nucl_charge = [i - j for i, j in zip(ezfio.nuclei_nucl_charge, array_z_remove)]
+
+        import math
+        num_elec = sum(ezfio.nuclei_nucl_charge)
+
+        ezfio.electrons_elec_alpha_num = int(math.ceil(num_elec / 2.))
+        ezfio.electrons_elec_beta_num = int(math.floor(num_elec / 2.))
+
+        # Change all the array 'cause EZFIO
+        #   v_kl (v, l) => v_kl(l,v)
+        #    v_kl => zip(*_v_kl)
+        # [[7.0, 79.74474797, -49.45159098], [1.0, 5.41040609, -4.60151975]]
+        # [(7.0, 1.0), (79.74474797, 5.41040609), (-49.45159098, -4.60151975)]
+
+        # ~#~#~#~#~ #
+        # L o c a l #
+        # ~#~#~#~#~ #
+
+        klocmax, m_coef, m_n, m_zeta = get_local_stuff(matrix)
+        ezfio.pseudo_pseudo_klocmax = klocmax
+
+        ezfio.pseudo_pseudo_v_k = zip(*m_coef)
+        ezfio.pseudo_pseudo_n_k = zip(*m_n)
+        ezfio.pseudo_pseudo_dz_k = zip(*m_zeta)
+
+        # ~#~#~#~#~#~#~#~#~ #
+        # N o n _ L o c a l #
+        # ~#~#~#~#~#~#~#~#~ #
+
+        l_max_block, k_max, m_coef_noloc, m_n_noloc, m_zeta_noloc = get_non_local_stuff(
+            matrix)
+
+        ezfio.pseudo_pseudo_lmax = l_max_block - 1
+        ezfio.pseudo_pseudo_kmax = k_max
+
+        ezfio.pseudo_pseudo_v_kl = zip(*m_coef_noloc)
+        ezfio.pseudo_pseudo_n_kl = zip(*m_n_noloc)
+        ezfio.pseudo_pseudo_dz_kl = zip(*m_zeta_noloc)
 
 
 def get_full_path(file_path):
@@ -282,6 +402,7 @@ def get_full_path(file_path):
     file_path = os.path.abspath(file_path)
     return file_path
 
+
 if __name__ == '__main__':
     arguments = docopt(__doc__)
 

scripts/module/module_handler.py

@@ -298,6 +298,7 @@ if __name__ == '__main__':
                 # Don't update if we are not in the main repository
                 from is_master_repository import is_master_repository
                 if not is_master_repository:
+                    print >>  sys.stderr, 'Not in the master repo'
                     sys.exit()
 
                 path = os.path.join(module_abs, ".gitignore")

src/AO_Basis/README.rst

@@ -133,7 +133,7 @@ Documentation
   :math:`\int \chi_i(r) \chi_j(r) dr)`
 
 
-`ao_overlap_abs <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ao_overlap.irp.f#L66>`_
+`ao_overlap_abs <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ao_overlap.irp.f#L75>`_
   Overlap between absolute value of atomic basis functions:
   :math:`\int |\chi_i(r)| |\chi_j(r)| dr)`
 

src/Davidson/README.rst

@@ -0,0 +1,322 @@
+Needed Modules
+==============
+.. Do not edit this section It was auto-generated
+.. by the `update_README.py` script.
+
+
+.. image:: tree_dependency.png
+
+* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
+
+Documentation
+=============
+.. Do not edit this section It was auto-generated
+.. by the `update_README.py` script.
+
+
+`ci_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L23>`_
+  Eigenvectors/values of the CI matrix
+
+
+`ci_eigenvectors_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI_mono.irp.f#L2>`_
+  Eigenvectors/values of the CI matrix
+
+
+`ci_eigenvectors_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L24>`_
+  Eigenvectors/values of the CI matrix
+
+
+`ci_eigenvectors_s2_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI_mono.irp.f#L3>`_
+  Eigenvectors/values of the CI matrix
+
+
+`ci_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L22>`_
+  Eigenvectors/values of the CI matrix
+
+
+`ci_electronic_energy_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI_mono.irp.f#L1>`_
+  Eigenvectors/values of the CI matrix
+
+
+`ci_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L2>`_
+  N_states lowest eigenvalues of the CI matrix
+
+
+`dav_det <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L540>`_
+  Temporary arrays for parallel davidson
+  .br
+  Touched in davidson_miniserver_get
+
+
+`dav_size <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L554>`_
+  Size of the arrays for Davidson
+  .br
+  Touched in davidson_miniserver_get
+
+
+`dav_ut <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L541>`_
+  Temporary arrays for parallel davidson
+  .br
+  Touched in davidson_miniserver_get
+
+
+`davidson_add_task <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L175>`_
+  Undocumented
+
+
+`davidson_collect <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L118>`_
+  Undocumented
+
+
+`davidson_collector <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L365>`_
+  Undocumented
+
+
+`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/parameters.irp.f#L27>`_
+  True if the Davidson algorithm is converged
+
+
+`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/parameters.irp.f#L19>`_
+  Can be : [  energy  | residual | both | wall_time | cpu_time | iterations ]
+
+
+`davidson_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L1>`_
+  Davidson diagonalization.
+  .br
+  dets_in : bitmasks corresponding to determinants
+  .br
+  u_in : guess coefficients on the various states. Overwritten
+  on exit
+  .br
+  dim_in : leftmost dimension of u_in
+  .br
+  sze : Number of determinants
+  .br
+  N_st : Number of eigenstates
+  .br
+  iunit : Unit number for the I/O
+  .br
+  Initial guess vectors are not necessarily orthonormal
+
+
+`davidson_diag_hjj <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L273>`_
+  Davidson diagonalization with specific diagonal elements of the H matrix
+  .br
+  H_jj : specific diagonal H matrix elements to diagonalize de Davidson
+  .br
+  dets_in : bitmasks corresponding to determinants
+  .br
+  u_in : guess coefficients on the various states. Overwritten
+  on exit
+  .br
+  dim_in : leftmost dimension of u_in
+  .br
+  sze : Number of determinants
+  .br
+  N_st : Number of eigenstates
+  .br
+  N_st_diag : Number of states in which H is diagonalized
+  .br
+  iunit : Unit for the I/O
+  .br
+  Initial guess vectors are not necessarily orthonormal
+
+
+`davidson_diag_hjj_sjj <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization_hs2.irp.f#L56>`_
+  Davidson diagonalization with specific diagonal elements of the H matrix
+  .br
+  H_jj : specific diagonal H matrix elements to diagonalize de Davidson
+  .br
+  S2_jj : specific diagonal S^2 matrix elements
+  .br
+  dets_in : bitmasks corresponding to determinants
+  .br
+  u_in : guess coefficients on the various states. Overwritten
+  on exit
+  .br
+  dim_in : leftmost dimension of u_in
+  .br
+  sze : Number of determinants
+  .br
+  N_st : Number of eigenstates
+  .br
+  N_st_diag : Number of states in which H is diagonalized. Assumed > sze
+  .br
+  iunit : Unit for the I/O
+  .br
+  Initial guess vectors are not necessarily orthonormal
+
+
+`davidson_diag_hs2 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization_hs2.irp.f#L1>`_
+  Davidson diagonalization.
+  .br
+  dets_in : bitmasks corresponding to determinants
+  .br
+  u_in : guess coefficients on the various states. Overwritten
+  on exit
+  .br
+  dim_in : leftmost dimension of u_in
+  .br
+  sze : Number of determinants
+  .br
+  N_st : Number of eigenstates
+  .br
+  iunit : Unit number for the I/O
+  .br
+  Initial guess vectors are not necessarily orthonormal
+
+
+`davidson_init <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L143>`_
+  Undocumented
+
+
+`davidson_iter_max <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/parameters.irp.f#L1>`_
+  Max number of Davidson iterations
+
+
+`davidson_miniserver_end <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L495>`_
+  Undocumented
+
+
+`davidson_miniserver_get <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L514>`_
+  Undocumented
+
+
+`davidson_miniserver_run <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L465>`_
+  Undocumented
+
+
+`davidson_process <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L7>`_
+  Undocumented
+
+
+`davidson_pull_results <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L327>`_
+  Undocumented
+
+
+`davidson_push_results <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L289>`_
+  Undocumented
+
+
+`davidson_run <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L420>`_
+  Undocumented
+
+
+`davidson_run_slave <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L207>`_
+  Undocumented
+
+
+`davidson_slave <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_slave.irp.f#L1>`_
+  Undocumented
+
+
+`davidson_slave_inproc <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L190>`_
+  Undocumented
+
+
+`davidson_slave_tcp <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L198>`_
+  Undocumented
+
+
+`davidson_slave_work <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L242>`_
+  Undocumented
+
+
+`davidson_sze_max <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/parameters.irp.f#L9>`_
+  Max number of Davidson sizes
+
+
+`det_inf <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L52>`_
+  Ordering function for determinants
+
+
+`diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L154>`_
+  Replace the coefficients of the CI states by the coefficients of the
+  eigenstates of the CI matrix
+
+
+`diagonalize_ci_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI_mono.irp.f#L73>`_
+  Replace the coefficients of the CI states by the coefficients of the
+  eigenstates of the CI matrix
+
+
+`first_guess <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/guess_lowest_state.irp.f#L1>`_
+  Select all the determinants with the lowest energy as a starting point.
+
+
+`h_s2_u_0_nstates <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L180>`_
+  Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
+  .br
+  n : number of determinants
+  .br
+  H_jj : array of <j|H|j>
+  .br
+  S2_jj : array of <j|S^2|j>
+
+
+`h_u_0_nstates <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L31>`_
+  Computes v_0 = H|u_0>
+  .br
+  n : number of determinants
+  .br
+  H_jj : array of <j|H|j>
+
+
+`max_blocksize <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L569>`_
+  Undocumented
+
+
+`n_states_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L25>`_
+  n_states_diag
+
+
+`provide_everything <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_slave.irp.f#L36>`_
+  Undocumented
+
+
+`psi_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L171>`_
+  Energy of the current wave function
+
+
+`shortcut_ <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L565>`_
+  Undocumented
+
+
+`sort_dets_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L219>`_
+  Uncodumented : TODO
+
+
+`sort_dets_ab_v <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L149>`_
+  Uncodumented : TODO
+
+
+`sort_dets_ba_v <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L120>`_
+  Uncodumented : TODO
+
+
+`sort_idx_ <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L568>`_
+  Undocumented
+
+
+`sorted_ <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L567>`_
+  Undocumented
+
+
+`tamiser <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L77>`_
+  Uncodumented : TODO
+
+
+`threshold_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L6>`_
+  Thresholds of Davidson's algorithm
+
+
+`u_0_h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L1>`_
+  Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
+  .br
+  n : number of determinants
+  .br
+
+
+`version_ <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L566>`_
+  Undocumented
+

src/Davidson/diagonalization_hs2.irp.f

@@ -154,7 +154,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
   integer, external              :: align_double
   sze_8 = align_double(sze)
   
-  itermax = min(davidson_sze_max, sze/N_st_diag)
+  itermax = max(3,min(davidson_sze_max, sze/N_st_diag))
   allocate(                                                          &
       W(sze_8,N_st_diag*itermax),                                    &
       U(sze_8,N_st_diag*itermax),                                    &
@@ -306,7 +306,9 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
             state_ok(k) = (dabs(s2(k)-expected_s2) < 0.6d0)
           enddo
       else
-        state_ok(k) = .True.
+        do k=1,size(state_ok)
+          state_ok(k) = .True.
+        enddo
       endif
 
       do k=1,shift2
@@ -383,30 +385,12 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
       ! -----------------------------------------
       
       do k=1,N_st_diag
-        if (state_ok(k)) then
+        do i=1,sze
-          do i=1,sze
+          U(i,shift2+k) =  &
-            U(i,shift2+k) = (lambda(k) * U(i,shift2+k) - W(i,shift2+k) )      &
+            (lambda(k) * U(i,shift2+k) - W(i,shift2+k) )      &
-                * (1.d0 + s2(k) * U(i,shift2+k) - S(i,shift2+k) - S_z2_Sz &
+              * (1.d0 + s2(k) * U(i,shift2+k) - S(i,shift2+k) - S_z2_Sz &
-              )/max(H_jj(i) - lambda (k),1.d-2)
+            )/max(H_jj(i) - lambda (k),1.d-2)
-          enddo
+        enddo
-        else
-          ! Randomize components with bad <S2>
-            do i=1,sze-2,2
-              call random_number(r1)
-              call random_number(r2)
-              r1 = dsqrt(-2.d0*dlog(r1))
-              r2 = dtwo_pi*r2
-              U(i,shift2+k) = r1*dcos(r2)
-              U(i+1,shift2+k) = r1*dsin(r2)
-            enddo
-            do i=sze-2+1,sze
-              call random_number(r1)
-              call random_number(r2)
-              r1 = dsqrt(-2.d0*dlog(r1))
-              r2 = dtwo_pi*r2
-              U(i,shift2+k) = r1*dcos(r2)
-            enddo
-        endif
 
         if (k <= N_st) then
           residual_norm(k) = u_dot_u(U(1,shift2+k),sze)

src/Davidson/diagonalize_CI.irp.f

@@ -40,6 +40,7 @@ END_PROVIDER
    double precision, allocatable  :: e_array(:)
    integer, allocatable           :: iorder(:)
    
+   PROVIDE threshold_davidson
    ! Guess values for the "N_states" states of the CI_eigenvectors
    do j=1,min(N_states,N_det)
      do i=1,N_det

src/Davidson/u0Hu0.irp.f

@@ -88,9 +88,12 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
   
   !$OMP DO SCHEDULE(dynamic)
   do sh=1,shortcut(0,1)
-    do sh2=sh,shortcut(0,1)
+    do sh2=1,shortcut(0,1)
-      exa = 0
+      exa = popcnt(xor(version(1,sh,1), version(1,sh2,1)))
-      do ni=1,Nint
+      if(exa > 2) then
+        cycle
+      end if
+      do ni=2,Nint
         exa = exa + popcnt(xor(version(ni,sh,1), version(ni,sh2,1)))
       end do
       if(exa > 2) then
@@ -99,29 +102,27 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
       
       do i=shortcut(sh,1),shortcut(sh+1,1)-1
         org_i = sort_idx(i,1)
-        if(sh==sh2) then
-          endi = i-1
-        else
-          endi = shortcut(sh2+1,1)-1
-        end if
         do ni=1,Nint
           sorted_i(ni) = sorted(ni,i,1)
         enddo
         
-        do j=shortcut(sh2,1),endi
+ jloop: do j=shortcut(sh2,1),shortcut(sh2+1,1)-1
           org_j = sort_idx(j,1)
-          ext = exa
+          ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
-          do ni=1,Nint
+          if(ext > 4) then
-            ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
+            cycle jloop
-          end do
-          if(ext <= 4) then
-            call i_H_j(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),Nint,hij)
-            do istate=1,N_st
-              vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j)
-              vt (istate,org_j) = vt (istate,org_j) + hij*ut(istate,org_i)
-            enddo
           endif
-        enddo
+          do ni=2,Nint
+            ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
+            if(ext > 4) then
+              cycle jloop
+            endif
+          end do
+          call i_H_j(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),Nint,hij)
+          do istate=1,N_st
+            vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j)
+          enddo
+        enddo jloop
       enddo
     enddo
   enddo
@@ -131,19 +132,19 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
   do sh=1,shortcut(0,2)
     do i=shortcut(sh,2),shortcut(sh+1,2)-1
       org_i = sort_idx(i,2)
-      do j=shortcut(sh,2),i-1
+      do j=shortcut(sh,2),shortcut(sh+1,2)-1
         org_j = sort_idx(j,2)
-        ext = 0
+        ext = popcnt(xor(sorted(1,i,2), sorted(1,j,2)))
-        do ni=1,Nint
+        do ni=2,Nint
           ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2)))
         end do
-        if(ext == 4) then
+        if(ext /= 4) then
-          call i_H_j(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),Nint,hij)
+          cycle
-          do istate=1,N_st
+        endif
-            vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j)
+        call i_H_j(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),Nint,hij)
-            vt (istate,org_j) = vt (istate,org_j) + hij*ut(istate,org_i)
+        do istate=1,N_st
-          enddo
+          vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j)
-        end if
+        enddo
       end do
     end do
   enddo
@@ -313,7 +314,7 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
   integer :: blockb, blockb2, istep
   double precision :: ave_workload, workload, target_workload_inv
   
-  !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: vt, ut
+  !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: vt, ut, st
 
   N_st_8 = align_double(N_st)
 
@@ -328,49 +329,62 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
   v_0 = 0.d0
   s_0 = 0.d0
 
-  do i=1,n
-    do istate=1,N_st
-      ut(istate,i) = u_0(i,istate)
-    enddo
-  enddo
-
   call sort_dets_ab_v(keys_tmp, sorted(1,1,1), sort_idx(1,1), shortcut(0,1), version(1,1,1), n, Nint)
   call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint)
 
   !$OMP PARALLEL DEFAULT(NONE)                                       &
       !$OMP PRIVATE(i,hij,s2,j,k,jj,vt,st,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)&
-      !$OMP SHARED(n,keys_tmp,ut,Nint,v_0,s_0,sorted,shortcut,sort_idx,version,N_st,N_st_8) 
+      !$OMP SHARED(n,keys_tmp,ut,Nint,u_0,v_0,s_0,sorted,shortcut,sort_idx,version,N_st,N_st_8) 
   allocate(vt(N_st_8,n),st(N_st_8,n))
   Vt = 0.d0
   St = 0.d0
 
-  !$OMP DO SCHEDULE(static,1)
+  !$OMP DO
+  do i=1,n
+    do istate=1,N_st
+      ut(istate,i) = u_0(sort_idx(i,2),istate)
+    enddo
+  enddo
+  !$OMP END DO
+
+  !$OMP DO SCHEDULE(dynamic) 
   do sh=1,shortcut(0,2)
     do i=shortcut(sh,2),shortcut(sh+1,2)-1
       org_i = sort_idx(i,2)
-      do j=shortcut(sh,2),i-1
+      do j=shortcut(sh,2),shortcut(sh+1,2)-1
         org_j = sort_idx(j,2)
-        ext = 0
+        ext = popcnt(xor(sorted(1,i,2), sorted(1,j,2)))
-        do ni=1,Nint
+        if (ext > 4) cycle
+        do ni=2,Nint
           ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2)))
+          if (ext > 4) exit
         end do
         if(ext == 4) then
             call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
             call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
             do istate=1,n_st
-              vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j)
+              vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
-              vt (istate,org_j) = vt (istate,org_j) + hij*ut(istate,org_i)
+              st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
-              st (istate,org_i) = st (istate,org_i) + s2*ut(istate,org_j)
-              st (istate,org_j) = st (istate,org_j) + s2*ut(istate,org_i)
             enddo
         end if
       end do
     end do
   enddo
-  !$OMP END DO NOWAIT
+  !$OMP END DO
+
+  !$OMP DO
+  do i=1,n
+    do istate=1,N_st
+      ut(istate,i) = u_0(sort_idx(i,1),istate)
+    enddo
+  enddo
+  !$OMP END DO
+
+  !$OMP DO SCHEDULE(dynamic)
   do sh=1,shortcut(0,1)
-    !$OMP DO SCHEDULE(static,1)
+    do sh2=1,shortcut(0,1)
-    do sh2=sh,shortcut(0,1)
+      if (sh==sh2) cycle
+
       exa = 0
       do ni=1,Nint
         exa = exa + popcnt(xor(version(ni,sh,1), version(ni,sh2,1)))
@@ -381,44 +395,102 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
 
       do i=shortcut(sh,1),shortcut(sh+1,1)-1
         org_i = sort_idx(i,1)
-        if(sh==sh2) then
-          endi = i-1
-        else
-          endi = shortcut(sh2+1,1)-1
-        end if
         do ni=1,Nint
           sorted_i(ni) = sorted(ni,i,1)
         enddo
 
-        do j=shortcut(sh2,1),endi
+        do j=shortcut(sh2,1),shortcut(sh2+1,1)-1
-          ext = exa
+          ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
-          do ni=1,Nint
+          if (ext > 4) cycle
+          do ni=2,Nint
             ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
+            if (ext > 4) exit
           end do
           if(ext <= 4) then
             org_j = sort_idx(j,1)
             call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
             if (hij /= 0.d0) then
               do istate=1,n_st
-                vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j)
+                vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
-                vt (istate,org_j) = vt (istate,org_j) + hij*ut(istate,org_i)
               enddo
             endif
             if (ext /= 2) then
               call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
               if (s2 /= 0.d0) then
                 do istate=1,n_st
-                  st (istate,org_i) = st (istate,org_i) + s2*ut(istate,org_j)
+                  st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
-                  st (istate,org_j) = st (istate,org_j) + s2*ut(istate,org_i)
                 enddo
               endif
             endif
           endif
         enddo
+        
+      enddo
+    enddo
+
+    exa = 0
+
+    do i=shortcut(sh,1),shortcut(sh+1,1)-1
+      org_i = sort_idx(i,1)
+      do ni=1,Nint
+        sorted_i(ni) = sorted(ni,i,1)
+      enddo
+
+      do j=shortcut(sh,1),i-1
+        ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
+        if (ext > 4) cycle
+        do ni=2,Nint
+          ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
+          if (ext > 4) exit
+        end do
+        if(ext <= 4) then
+          org_j = sort_idx(j,1)
+          call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
+          if (hij /= 0.d0) then
+            do istate=1,n_st
+              vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
+            enddo
+          endif
+          if (ext /= 2) then
+            call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
+            if (s2 /= 0.d0) then
+              do istate=1,n_st
+                st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
+              enddo
+            endif
+          endif
+        endif
+      enddo
+      
+      do j=i+1,shortcut(sh+1,1)-1
+        if (i==j) cycle
+        ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
+        if (ext > 4) cycle
+        do ni=2,Nint
+          ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
+          if (ext > 4) exit
+        end do
+        if(ext <= 4) then
+          org_j = sort_idx(j,1)
+          call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
+          if (hij /= 0.d0) then
+            do istate=1,n_st
+              vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
+            enddo
+          endif
+          if (ext /= 2) then
+            call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
+            if (s2 /= 0.d0) then
+              do istate=1,n_st
+                st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
+              enddo
+            endif
+          endif
+        endif
       enddo
     enddo
-    !$OMP END DO NOWAIT
   enddo
+  !$OMP END DO 
 
   !$OMP CRITICAL (u0Hu0)
   do istate=1,N_st

src/Determinants/README.rst

@@ -15,23 +15,31 @@ Documentation
 .. by the `update_README.py` script.
 
 
-`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1458>`_
+`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1421>`_
   Needed for diag_H_mat_elem
 
 
-`abs_psi_coef_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L392>`_
+`abs_psi_coef_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L431>`_
   Max and min values of the coefficients
 
 
-`abs_psi_coef_min <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L393>`_
+`abs_psi_coef_min <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L432>`_
   Max and min values of the coefficients
 
 
-`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1504>`_
+`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1467>`_
   Needed for diag_H_mat_elem
 
 
-`apply_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1713>`_
+`apply_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L747>`_
+  Undocumented
+
+
+`apply_hole <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L877>`_
+  Undocumented
+
+
+`apply_holes <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L827>`_
   Undocumented
 
 
@@ -39,16 +47,24 @@ Documentation
   Undocumented
 
 
+`apply_particle <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L855>`_
+  Undocumented
+
+
+`apply_particles <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L798>`_
+  Undocumented
+
+
 `bi_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ref_bitmask.irp.f#L5>`_
   Energy of the reference bitmask used in Slater rules
 
 
-`bitstring_to_list_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L356>`_
+`bitstring_to_list_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L422>`_
   Gives the inidices(+1) of the bits set to 1 in the bit string
   For alpha/beta determinants
 
 
-`bitstring_to_list_ab_old <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L394>`_
+`bitstring_to_list_ab_old <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L460>`_
   Gives the inidices(+1) of the bits set to 1 in the bit string
   For alpha/beta determinants
 
@@ -58,72 +74,15 @@ Documentation
   determinant. F_00 is <i|H|i> = E0.
 
 
-`ci_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L37>`_
-  Eigenvectors/values of the CI matrix
-
-
-`ci_eigenvectors_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_mono.irp.f#L2>`_
-  Eigenvectors/values of the CI matrix
-
-
-`ci_eigenvectors_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L38>`_
-  Eigenvectors/values of the CI matrix
-
-
-`ci_eigenvectors_s2_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_mono.irp.f#L3>`_
-  Eigenvectors/values of the CI matrix
-
-
-`ci_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L36>`_
-  Eigenvectors/values of the CI matrix
-
-
-`ci_electronic_energy_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_mono.irp.f#L1>`_
-  Eigenvectors/values of the CI matrix
-
-
-`ci_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L18>`_
-  N_states lowest eigenvalues of the CI matrix
-
-
-`ci_sc2_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L28>`_
-  Eigenvectors/values of the CI matrix
-
-
-`ci_sc2_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L27>`_
-  Eigenvectors/values of the CI matrix
-
-
-`ci_sc2_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L1>`_
-  N_states_diag lowest eigenvalues of the CI matrix
-
-
 `cisd <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/truncate_wf.irp.f#L1>`_
   Undocumented
 
 
-`cisd_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/SC2.irp.f#L1>`_
+`connected_to_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L245>`_
-  CISD+SC2 method              :: take off all the disconnected terms of a CISD (selected or not)
-  .br
-  dets_in : bitmasks corresponding to determinants
-  .br
-  u_in : guess coefficients on the various states. Overwritten
-  on exit
-  .br
-  dim_in : leftmost dimension of u_in
-  .br
-  sze : Number of determinants
-  .br
-  N_st : Number of eigenstates
-  .br
-  Initial guess vectors are not necessarily orthonormal
-
-
-`connected_to_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L226>`_
   Undocumented
 
 
-`connected_to_ref_by_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L324>`_
+`connected_to_ref_by_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L345>`_
   Undocumented
 
 
@@ -136,11 +95,11 @@ Documentation
   Undocumented
 
 
-`create_minilist <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L844>`_
+`create_minilist <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L807>`_
   Undocumented
 
 
-`create_minilist_find_previous <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L899>`_
+`create_minilist_find_previous <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L862>`_
   Undocumented
 
 
@@ -149,62 +108,6 @@ Documentation
   of alpha and beta determinants
 
 
-`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L626>`_
-  True if the Davidson algorithm is converged
-
-
-`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L618>`_
-  Can be : [  energy  | residual | both | wall_time | cpu_time | iterations ]
-
-
-`davidson_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L18>`_
-  Davidson diagonalization.
-  .br
-  dets_in : bitmasks corresponding to determinants
-  .br
-  u_in : guess coefficients on the various states. Overwritten
-  on exit
-  .br
-  dim_in : leftmost dimension of u_in
-  .br
-  sze : Number of determinants
-  .br
-  N_st : Number of eigenstates
-  .br
-  iunit : Unit number for the I/O
-  .br
-  Initial guess vectors are not necessarily orthonormal
-
-
-`davidson_diag_hjj <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L288>`_
-  Davidson diagonalization with specific diagonal elements of the H matrix
-  .br
-  H_jj : specific diagonal H matrix elements to diagonalize de Davidson
-  .br
-  dets_in : bitmasks corresponding to determinants
-  .br
-  u_in : guess coefficients on the various states. Overwritten
-  on exit
-  .br
-  dim_in : leftmost dimension of u_in
-  .br
-  sze : Number of determinants
-  .br
-  N_st : Number of eigenstates
-  .br
-  iunit : Unit for the I/O
-  .br
-  Initial guess vectors are not necessarily orthonormal
-
-
-`davidson_iter_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L1>`_
-  Max number of Davidson iterations
-
-
-`davidson_sze_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L9>`_
-  Max number of Davidson sizes
-
-
 `decode_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L76>`_
   Decodes the exc arrays returned by get_excitation.
   h1,h2 : Holes
@@ -213,6 +116,14 @@ Documentation
   degree : Degree of excitation
 
 
+`decode_exc_int2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L142>`_
+  Decodes the exc arrays returned by get_excitation.
+  h1,h2 : Holes
+  p1,p2 : Particles
+  s1,s2 : Spins (1:alpha, 2:beta)
+  degree : Degree of excitation
+
+
 `det_alpha_norm <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L353>`_
   Norm of the alpha and beta spin determinants in the wave function:
   .br
@@ -225,15 +136,11 @@ Documentation
   ||Da||_i \sum_j C_{ij}**2
 
 
-`det_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L139>`_
+`det_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L120>`_
   det_coef
 
 
-`det_inf <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L69>`_
+`det_occ <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L178>`_
-  Undocumented
-
-
-`det_occ <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L235>`_
   det_occ
 
 
@@ -245,44 +152,29 @@ Documentation
   Transform a determinant to an occupation pattern
 
 
-`diag_algorithm <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L1>`_
+`detcmp <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L723>`_
+  Undocumented
+
+
+`deteq <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L706>`_
+  Undocumented
+
+
+`diag_algorithm <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L3>`_
   Diagonalization algorithm (Davidson or Lapack)
 
 
-`diag_h_elements_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L29>`_
+`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1359>`_
-  Eigenvectors/values of the CI matrix
-
-
-`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1396>`_
   Computes <i|H|i>
 
 
-`diag_h_mat_elem_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1327>`_
+`diag_h_mat_elem_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1290>`_
   Computes <i|H|i> when i is at most a double excitation from
   a reference.
 
 
-`diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L258>`_
+`diagonalize_s2_betweenstates <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L302>`_
-  Replace the coefficients of the CI states by the coefficients of the
+  You enter with nstates vectors in u_0 that may be coupled by S^2
-  eigenstates of the CI matrix
-
-
-`diagonalize_ci_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_mono.irp.f#L73>`_
-  Replace the coefficients of the CI states by the coefficients of the
-  eigenstates of the CI matrix
-
-
-`diagonalize_ci_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L48>`_
-  Replace the coefficients of the CI states_diag by the coefficients of the
-  eigenstates of the CI matrix
-
-
-`diagonalize_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L120>`_
-  Diagonalize the S^2 operator within the n_states_diag states required. Notice : the vectors are sorted by increasing S^2 values.
-
-
-`diagonalize_s2_betweenstates <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L268>`_
-  You enter with nstates vectors in psi_coefs_inout that may be coupled by S^2
   The subroutine diagonalize the S^2 operator in the basis of these states.
   The vectors that you obtain in output are no more coupled by S^2,
   which does not necessary mean that they are eigenfunction of S^2.
@@ -349,7 +241,7 @@ Documentation
   idx(0) is the number of determinants that interact with key1
 
 
-`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L231>`_
+`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L232>`_
   returns the array idx which contains the index of the
   .br
   determinants in the array key1 that interact
@@ -359,7 +251,7 @@ Documentation
   idx(0) is the number of determinants that interact with key1
 
 
-`filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L327>`_
+`filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L326>`_
   standard filter_connected_i_H_psi but returns in addition
   .br
   the array of the index of the non connected determinants to key1
@@ -371,18 +263,22 @@ Documentation
   to repeat the excitations
 
 
-`first_guess <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/guess_lowest_state.irp.f#L1>`_
+`flip_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L354>`_
-  Select all the determinants with the lowest energy as a starting point.
+  Undocumented
 
 
 `generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L503>`_
   Create a wave function from all possible alpha x beta determinants
 
 
-`get_double_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L142>`_
+`get_double_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L208>`_
   Returns the two excitation operators between two doubly excited determinants and the phase
 
 
+`get_double_excitation_phase <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1530>`_
+  Undocumented
+
+
 `get_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L30>`_
   Returns the excitation operators between two determinants and the phase
 
@@ -391,7 +287,7 @@ Documentation
   Returns the excitation degree between two determinants
 
 
-`get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1232>`_
+`get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1200>`_
   Applies get_excitation_degree to an array of determinants
 
 
@@ -407,27 +303,23 @@ Documentation
   Returns the index of the determinant in the ``psi_det_sorted_bit`` array
 
 
-`get_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L277>`_
+`get_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L343>`_
   Returns the excitation operator between two singly excited determinants and the phase
 
 
-`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1550>`_
+`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1513>`_
   Returns a list of occupation numbers from a bitstring
 
 
+`get_phase <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1627>`_
+  Returns the phase between key1 and key2
+
+
 `get_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L1>`_
   Returns <S^2>
 
 
-`get_s2_u0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L109>`_
+`get_uj_s2_ui <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L253>`_
-  Undocumented
-
-
-`get_s2_u0_old <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L82>`_
-  Undocumented
-
-
-`get_uj_s2_ui <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L217>`_
   returns the matrix elements of S^2 "s2(i,j)" between the "nstates" states
   psi_coefs_tmp(:,i) and psi_coefs_tmp(:,j)
 
@@ -458,27 +350,19 @@ Documentation
   Undocumented
 
 
-`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1593>`_
+`i_h_j <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L500>`_
-  Computes v_0 = H|u_0>
-  .br
-  n : number of determinants
-  .br
-  H_jj : array of <j|H|j>
-
-
-`i_h_j <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L434>`_
   Returns <i|H|j> where i and j are determinants
 
 
-`i_h_j_phase_out <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L570>`_
+`i_h_j_phase_out <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L602>`_
   Returns <i|H|j> where i and j are determinants
 
 
-`i_h_j_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L706>`_
+`i_h_j_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L704>`_
   Returns <i|H|j> where i and j are determinants
 
 
-`i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L971>`_
+`i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L938>`_
   Computes <i|H|Psi> = \sum_J c_J <i|H|J>.
   .br
   Uses filter_connected_i_H_psi0 to get all the |J> to which |i>
@@ -487,14 +371,14 @@ Documentation
   minilists
 
 
-`i_h_psi_minilist <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1027>`_
+`i_h_psi_minilist <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L994>`_
   Computes <i|H|Psi> = \sum_J c_J <i|H|J>.
   .br
   Uses filter_connected_i_H_psi0 to get all the |J> to which |i>
   is connected. The |J> are searched in short pre-computed lists.
 
 
-`i_h_psi_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1129>`_
+`i_h_psi_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1097>`_
   <key|H|psi> for the various Nstate
   .br
   returns in addition
@@ -508,7 +392,7 @@ Documentation
   to repeat the excitations
 
 
-`i_h_psi_sc2_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1176>`_
+`i_h_psi_sc2_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1144>`_
   <key|H|psi> for the various Nstate
   .br
   returns in addition
@@ -522,10 +406,17 @@ Documentation
   to repeat the excitations
 
 
-`i_h_psi_sec_ord <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1082>`_
+`i_h_psi_sec_ord <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1050>`_
   <key|H|psi> for the various Nstates
 
 
+`i_s2_psi_minilist <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L421>`_
+  Computes <i|S2|Psi> = \sum_J c_J <i|S2|J>.
+  .br
+  Uses filter_connected_i_H_psi0 to get all the |J> to which |i>
+  is connected. The |J> are searched in short pre-computed lists.
+
+
 `idx_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L5>`_
   CAS wave function, defined from the application of the CAS bitmask on the
   determinants. idx_cas gives the indice of the CAS determinant in psi_det.
@@ -537,11 +428,15 @@ Documentation
   idx_non_cas gives the indice of the determinant in psi_det.
 
 
-`is_connected_to <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L159>`_
+`is_connected_to <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L157>`_
   Undocumented
 
 
-`is_connected_to_by_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L192>`_
+`is_connected_to_by_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L212>`_
+  Undocumented
+
+
+`is_generable_cassd <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L191>`_
   Undocumented
 
 
@@ -557,7 +452,7 @@ Documentation
   Undocumented
 
 
-`max_degree_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L33>`_
+`max_degree_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L50>`_
   Maximum degree of excitation in the wf
 
 
@@ -573,7 +468,7 @@ Documentation
   Undocumented
 
 
-`n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L3>`_
+`n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L20>`_
   Number of determinants in the wave function
 
 
@@ -598,7 +493,7 @@ Documentation
   Maximum number of determinants diagonalized by Jacobi
 
 
-`n_det_max_property <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L293>`_
+`n_det_max_property <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L236>`_
   Max number of determinants in the wave function when you select for a given property
 
 
@@ -630,10 +525,6 @@ Documentation
   Number of states to consider
 
 
-`n_states_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/options.irp.f#L1>`_
-  Number of states to consider for the diagonalization
-
-
 `neutral_no_hund_in_couple <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/usefull_for_ovb.irp.f#L220>`_
   n_couples is the number of couples of orbitals to be checked
   couples(i,1) = first orbital of the ith couple
@@ -696,15 +587,15 @@ Documentation
   rho(alpha) - rho(beta)
 
 
-`only_single_double_dm <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L178>`_
+`only_single_double_dm <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L159>`_
   If true, The One body DM is calculated with ignoring the Double<->Doubles extra diag elements
 
 
-`psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L274>`_
+`psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L292>`_
   Contribution of determinants to the state-averaged density
 
 
-`psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L304>`_
+`psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L326>`_
   Wave function sorted by determinants contribution to the norm (state-averaged)
 
 
@@ -756,7 +647,7 @@ Documentation
   function.
 
 
-`psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L228>`_
+`psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L246>`_
   The wave function coefficients. Initialized with Hartree-Fock if the EZFIO file
   is empty
 
@@ -765,26 +656,26 @@ Documentation
   Undocumented
 
 
-`psi_coef_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L390>`_
+`psi_coef_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L429>`_
   Max and min values of the coefficients
 
 
-`psi_coef_min <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L391>`_
+`psi_coef_min <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L430>`_
   Max and min values of the coefficients
 
 
-`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L303>`_
+`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L325>`_
   Wave function sorted by determinants contribution to the norm (state-averaged)
 
 
-`psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L334>`_
+`psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L373>`_
   Determinants on which we apply <i|H|psi> for perturbation.
   They are sorted by determinants interpreted as integers. Useful
   to accelerate the search of a random determinant in the wave
   function.
 
 
-`psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L66>`_
+`psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L83>`_
   The wave function determinants. Initialized with Hartree-Fock if the EZFIO file
   is empty
 
@@ -805,15 +696,15 @@ Documentation
   Unique beta determinants
 
 
-`psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L48>`_
+`psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L65>`_
   Size of the psi_det/psi_coef arrays
 
 
-`psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L302>`_
+`psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L324>`_
   Wave function sorted by determinants contribution to the norm (state-averaged)
 
 
-`psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L333>`_
+`psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L372>`_
   Determinants on which we apply <i|H|psi> for perturbation.
   They are sorted by determinants interpreted as integers. Useful
   to accelerate the search of a random determinant in the wave
@@ -860,7 +751,7 @@ Documentation
   Undocumented
 
 
-`read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L415>`_
+`read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L454>`_
   Reads the determinants from the EZFIO file
 
 
@@ -885,11 +776,25 @@ Documentation
   be set before calling this function.
 
 
-`s2_eig <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L255>`_
+`s2_eig <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L198>`_
   Force the wave function to be an eigenfunction of S^2
 
 
-`s2_values <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L67>`_
+`s2_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L105>`_
+  Computes v_0 = S^2|u_0>
+  .br
+  n : number of determinants
+  .br
+
+
+`s2_u_0_nstates <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L121>`_
+  Computes v_0  = S^2|u_0>
+  .br
+  n : number of determinants
+  .br
+
+
+`s2_values <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L66>`_
   array of the averaged values of the S^2 operator on the various states
 
 
@@ -913,23 +818,23 @@ Documentation
   Save natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
 
 
-`save_ref_determinant <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L461>`_
+`save_ref_determinant <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L500>`_
   Undocumented
 
 
-`save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L472>`_
+`save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L511>`_
   Save the wave function into the EZFIO file
 
 
-`save_wavefunction_general <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L491>`_
+`save_wavefunction_general <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L530>`_
   Save the wave function into the EZFIO file
 
 
-`save_wavefunction_specified <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L579>`_
+`save_wavefunction_specified <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L618>`_
   Save the wave function into the EZFIO file
 
 
-`save_wavefunction_unsorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L482>`_
+`save_wavefunction_unsorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L521>`_
   Save the wave function into the EZFIO file
 
 
@@ -947,49 +852,25 @@ Documentation
   for a given couple of hole/particle excitations i.
 
 
-`sort_dets_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L234>`_
+`sort_dets_by_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L386>`_
-  Uncodumented : TODO
-
-
-`sort_dets_ab_v <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L164>`_
-  Uncodumented : TODO
-
-
-`sort_dets_ba_v <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L135>`_
-  Uncodumented : TODO
-
-
-`sort_dets_by_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L347>`_
   Determinants are sorted are sorted according to their det_search_key.
   Useful to accelerate the search of a random determinant in the wave
   function.
 
 
 `spin_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L9>`_
-  Return an integer*8 corresponding to a determinant index for searching
+  Return an integer(8) corresponding to a determinant index for searching
 
 
 `state_average_weight <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L201>`_
   Weights in the state-average calculation of the density matrix
 
 
-`tamiser <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L91>`_
+`target_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L140>`_
-  Uncodumented : TODO
-
-
-`target_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L159>`_
   Energy that should be obtained when truncating the wave function (optional)
 
 
-`threshold_convergence_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L18>`_
+`threshold_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L217>`_
-  convergence of the correlation energy of SC2 iterations
-
-
-`threshold_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L197>`_
-  Thresholds of Davidson's algorithm
-
-
-`threshold_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L274>`_
   Thresholds on generators (fraction of the norm)
 
 
@@ -997,8 +878,8 @@ Documentation
   Thresholds on selectors (fraction of the norm)
 
 
-`u0_h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1566>`_
+`u_0_s2_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L78>`_
-  Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
+  Computes e_0 = <u_0|S2|u_0>/<u_0|u_0>
   .br
   n : number of determinants
   .br

src/Determinants/determinants.irp.f

@@ -438,8 +438,12 @@ end
  do i=1,N_states
    psi_coef_min(i) = minval(psi_coef(:,i))
    psi_coef_max(i) = maxval(psi_coef(:,i))
-   abs_psi_coef_min(i) = dabs(psi_coef_min(i))
+   abs_psi_coef_min(i) = minval( dabs(psi_coef(:,i)) )
-   abs_psi_coef_max(i) = dabs(psi_coef_max(i))
+   abs_psi_coef_max(i) = maxval( dabs(psi_coef(:,i)) )
+   call write_double(6,psi_coef_max(i), 'Max coef')
+   call write_double(6,psi_coef_min(i), 'Min coef')
+   call write_double(6,abs_psi_coef_max(i), 'Max abs coef')
+   call write_double(6,abs_psi_coef_min(i), 'Min abs coef')
  enddo
 
 END_PROVIDER
@@ -760,37 +764,85 @@ subroutine apply_excitation(det, exc, res, ok, Nint)
   ok = .false.
   degree = exc(0,1,1) + exc(0,1,2)
   
-  if(.not. (degree > 0 .and. degree <= 2)) then
+!  call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
-    print *, degree
+! INLINE
-    print *, "apply ex"
+  select case(degree)
-    STOP
+    case(2)
-  endif
+      if (exc(0,1,1) == 2) then
+        h1 = exc(1,1,1)
+        h2 = exc(2,1,1)
+        p1 = exc(1,2,1)
+        p2 = exc(2,2,1)
+        s1 = 1
+        s2 = 1
+      else if (exc(0,1,2) == 2) then
+        h1 = exc(1,1,2)
+        h2 = exc(2,1,2)
+        p1 = exc(1,2,2)
+        p2 = exc(2,2,2)
+        s1 = 2
+        s2 = 2
+      else
+        h1 = exc(1,1,1)
+        h2 = exc(1,1,2)
+        p1 = exc(1,2,1)
+        p2 = exc(1,2,2)
+        s1 = 1
+        s2 = 2
+      endif
+    case(1)
+      if (exc(0,1,1) == 1) then
+        h1 = exc(1,1,1)
+        h2 = 0
+        p1 = exc(1,2,1)
+        p2 = 0
+        s1 = 1
+        s2 = 0
+      else
+        h1 = exc(1,1,2)
+        h2 = 0
+        p1 = exc(1,2,2)
+        p2 = 0
+        s1 = 2
+        s2 = 0
+      endif
+    case(0)
+      h1 = 0
+      p1 = 0
+      h2 = 0
+      p2 = 0
+      s1 = 0
+      s2 = 0
+    case default
+      print *, degree
+      print *, "apply ex"
+      STOP
+  end select
+! END INLINE
 
-  call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
   res = det 
   
-  ii = (h1-1)/bit_kind_size + 1 
+  ii = ishft(h1-1,-bit_kind_shift) + 1 
-  pos = mod(h1-1, 64)!iand(h1-1,bit_kind_size-1) ! mod 64
+  pos = h1-1-ishft(ii-1,bit_kind_shift)
-  if(iand(det(ii, s1), ishft(1_bit_kind, pos)) == 0_8) return
+  if(iand(det(ii, s1), ibset(0_bit_kind, pos)) == 0_8) return
   res(ii, s1) = ibclr(res(ii, s1), pos)
   
-  ii = (p1-1)/bit_kind_size + 1 
+  ii = ishft(p1-1,-bit_kind_shift) + 1 
-  pos = mod(p1-1, 64)!iand(p1-1,bit_kind_size-1)
+  pos = p1-1-ishft(ii-1,bit_kind_shift)
   if(iand(det(ii, s1), ishft(1_bit_kind, pos)) /= 0_8) return
   res(ii, s1) = ibset(res(ii, s1), pos)
   
   if(degree == 2) then
-    ii = (h2-1)/bit_kind_size + 1 
+    ii = ishft(h2-1,-bit_kind_shift) + 1 
-    pos = mod(h2-1, 64)!iand(h2-1,bit_kind_size-1)
+    pos = h2-1-ishft(ii-1,bit_kind_shift)
     if(iand(det(ii, s2), ishft(1_bit_kind, pos)) == 0_8) return
     res(ii, s2) = ibclr(res(ii, s2), pos)
     
-    ii = (p2-1)/bit_kind_size + 1 
+    ii = ishft(p2-1,-bit_kind_shift) + 1 
-    pos = mod(p2-1, 64)!iand(p2-1,bit_kind_size-1)
+    pos = p2-1-ishft(ii-1,bit_kind_shift)
     if(iand(det(ii, s2), ishft(1_bit_kind, pos)) /= 0_8) return
     res(ii, s2) = ibset(res(ii, s2), pos)
   endif
-
   ok = .true.
 end subroutine
 
@@ -809,14 +861,14 @@ subroutine apply_particles(det, s1, p1, s2, p2, res, ok, Nint)
   res = det 
   
   if(p1 /= 0) then
-  ii = (p1-1)/bit_kind_size + 1 
+  ii = ishft(p1-1,-bit_kind_shift) + 1 
-  pos = mod(p1-1, 64)!iand(p1-1,bit_kind_size-1)
+  pos = p1-1-ishft(ii-1,bit_kind_shift)
   if(iand(det(ii, s1), ishft(1_bit_kind, pos)) /= 0_8) return
   res(ii, s1) = ibset(res(ii, s1), pos)
   end if
 
-  ii = (p2-1)/bit_kind_size + 1 
+  ii = ishft(p2-1,-bit_kind_shift) + 1 
-  pos = mod(p2-1, 64)!iand(p2-1,bit_kind_size-1)
+  pos = p2-1-ishft(ii-1,bit_kind_shift)
   if(iand(det(ii, s2), ishft(1_bit_kind, pos)) /= 0_8) return
   res(ii, s2) = ibset(res(ii, s2), pos)
 
@@ -838,14 +890,14 @@ subroutine apply_holes(det, s1, h1, s2, h2, res, ok, Nint)
   res = det 
   
   if(h1 /= 0) then
-  ii = (h1-1)/bit_kind_size + 1 
+  ii = ishft(h1-1,-bit_kind_shift) + 1 
-  pos = mod(h1-1, 64)!iand(h1-1,bit_kind_size-1)
+  pos = h1-1-ishft(ii-1,bit_kind_shift)
   if(iand(det(ii, s1), ishft(1_bit_kind, pos)) == 0_8) return
   res(ii, s1) = ibclr(res(ii, s1), pos)
   end if
 
-  ii = (h2-1)/bit_kind_size + 1 
+  ii = ishft(h2-1,-bit_kind_shift) + 1 
-  pos = mod(h2-1, 64)!iand(h2-1,bit_kind_size-1)
+  pos = h2-1-ishft(ii-1,bit_kind_shift)
   if(iand(det(ii, s2), ishft(1_bit_kind, pos)) == 0_8) return
   res(ii, s2) = ibclr(res(ii, s2), pos)
 
@@ -865,8 +917,8 @@ subroutine apply_particle(det, s1, p1, res, ok, Nint)
   ok = .false.
   res = det 
   
-  ii = (p1-1)/bit_kind_size + 1 
+  ii = ishft(p1-1,-bit_kind_shift) + 1 
-  pos = mod(p1-1, 64)!iand(p1-1,bit_kind_size-1)
+  pos = p1-1-ishft(ii-1,bit_kind_shift)
   if(iand(det(ii, s1), ishft(1_bit_kind, pos)) /= 0_8) return
   res(ii, s1) = ibset(res(ii, s1), pos)
 
@@ -887,8 +939,8 @@ subroutine apply_hole(det, s1, h1, res, ok, Nint)
   ok = .false.
   res = det 
   
-  ii = (h1-1)/bit_kind_size + 1 
+  ii = ishft(h1-1,-bit_kind_shift) + 1 
-  pos = mod(h1-1, 64)!iand(h1-1,bit_kind_size-1)
+  pos = h1-1-ishft(ii-1,bit_kind_shift)
   if(iand(det(ii, s1), ishft(1_bit_kind, pos)) == 0_8) return
   res(ii, s1) = ibclr(res(ii, s1), pos)
 

src/Electrons/README.rst

@@ -44,7 +44,7 @@ Documentation
 .. by the `update_README.py` script.
 
 
-`elec_alpha_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/ezfio_interface.irp.f#L28>`_
+`elec_alpha_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/ezfio_interface.irp.f#L25>`_
   Numbers of electrons alpha ("up")
 
 

src/Ezfio_files/README.rst

@@ -219,6 +219,10 @@ output_cas_sd
   Initial CPU and wall times when printing in the output files
 
 
+output_davidson
+  Output file for Davidson
+
+
 output_determinants
   Output file for Determinants
 
@@ -235,6 +239,10 @@ output_full_ci
   Output file for Full_CI
 
 
+output_full_ci_zmq
+  Output file for Full_CI_ZMQ
+
+
 output_generators_cas
   Output file for Generators_CAS
 
@@ -267,14 +275,14 @@ output_moguess
   Output file for MOGuess
 
 
-output_mrcc_cassd
-  Output file for MRCC_CASSD
-
-
 output_mrcc_utils
   Output file for MRCC_Utils
 
 
+output_mrcepa0
+  Output file for mrcepa0
+
+
 output_nuclei
   Output file for Nuclei
 

src/Integrals_Bielec/README.rst

@@ -45,7 +45,7 @@ Documentation
 .. by the `update_README.py` script.
 
 
-`add_integrals_to_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L42>`_
+`add_integrals_to_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L40>`_
   Adds integrals to tha MO map according to some bitmask
 
 
@@ -54,7 +54,7 @@ Documentation
   i(r1) j(r1) 1/r12 k(r2) l(r2)
 
 
-`ao_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L412>`_
+`ao_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L414>`_
   Needed to compute Schwartz inequalities
 
 
@@ -68,7 +68,7 @@ Documentation
   i(r1) j(r2) 1/r12 k(r1) l(r2)
 
 
-`ao_bielec_integrals_in_map_collector <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L181>`_
+`ao_bielec_integrals_in_map_collector <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L123>`_
   Collects results from the AO integral calculation
 
 
@@ -84,11 +84,23 @@ Documentation
   Computes a buffer of integrals. i is the ID of the current thread.
 
 
+`ao_integrals_cache <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L123>`_
+  Cache of AO integrals for fast access
+
+
+`ao_integrals_cache_max <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L113>`_
+  Min and max values of the AOs for which the integrals are in the cache
+
+
+`ao_integrals_cache_min <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L112>`_
+  Min and max values of the AOs for which the integrals are in the cache
+
+
 `ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L6>`_
   AO integrals
 
 
-`ao_integrals_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L46>`_
+`ao_integrals_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L44>`_
   If |<pq|rs>| < ao_integrals_threshold then <pq|rs> is zero
 
 
@@ -108,11 +120,11 @@ Documentation
   Undocumented
 
 
-`clear_ao_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L223>`_
+`clear_ao_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L273>`_
   Frees the memory of the AO map
 
 
-`clear_mo_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L490>`_
+`clear_mo_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L514>`_
   Frees the memory of the MO map
 
 
@@ -120,15 +132,15 @@ Documentation
   Compute AO 1/r12 integrals for all i and fixed j,k,l
 
 
-`compute_ao_integrals_jl <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1172>`_
+`compute_ao_integrals_jl <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1174>`_
   Parallel client for AO integrals
 
 
-`disk_access_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L28>`_
+`disk_access_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L25>`_
   Read/Write AO integrals from/to disk [ Write | Read | None ]
 
 
-`disk_access_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L68>`_
+`disk_access_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L63>`_
   Read/Write MO integrals from/to disk [ Write | Read | None ]
 
 
@@ -136,15 +148,15 @@ Documentation
   Compute integrals on the fly
 
 
-`dump_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_561#L3>`_
+`dump_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_667#L3>`_
   Save to disk the $ao integrals
 
 
-`dump_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_561#L137>`_
+`dump_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_667#L137>`_
   Save to disk the $ao integrals
 
 
-`eri <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L575>`_
+`eri <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L577>`_
   ATOMIC PRIMTIVE bielectronic integral between the 4 primitives ::
   primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2)
   primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2)
@@ -166,148 +178,156 @@ Documentation
   t_w(i,2,k) = t(i)
 
 
-`general_primitive_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L437>`_
+`general_primitive_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L439>`_
   Computes the integral <pq|rs> where p,q,r,s are Gaussian primitives
 
 
-`get_ao_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L113>`_
+`get_ao_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L155>`_
   Gets one AO bi-electronic integral from the AO map
 
 
-`get_ao_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L137>`_
+`get_ao_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L194>`_
   Gets multiple AO bi-electronic integral from the AO map .
   All i are retrieved for j,k,l fixed.
 
 
-`get_ao_bielec_integrals_non_zero <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L172>`_
+`get_ao_bielec_integrals_non_zero <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L222>`_
   Gets multiple AO bi-electronic integral from the AO map .
   All non-zero i are retrieved for j,k,l fixed.
 
 
-`get_ao_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L214>`_
+`get_ao_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L264>`_
   Returns the number of elements in the AO map
 
 
-`get_mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L279>`_
+`get_mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L374>`_
   Returns one integral <ij|kl> in the MO basis
 
 
-`get_mo_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L297>`_
+`get_mo_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L405>`_
   Returns one integral <ij|kl> in the MO basis
 
 
-`get_mo_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L332>`_
+`get_mo_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L438>`_
   Returns multiple integrals <ij|kl> in the MO basis, all
   i for j,k,l fixed.
 
 
-`get_mo_bielec_integrals_ij <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L363>`_
+`get_mo_bielec_integrals_ij <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L469>`_
   Returns multiple integrals <ij|kl> in the MO basis, all
   i(1)j(2) 1/r12 k(1)l(2)
   i, j for k,l fixed.
 
 
-`get_mo_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L417>`_
+`get_mo_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L523>`_
   Return the number of elements in the MO map
 
 
-`give_polynom_mult_center_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L789>`_
+`give_polynom_mult_center_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L791>`_
   subroutine that returns the explicit polynom in term of the "t"
   variable of the following polynomw :
   I_x1(a_x, d_x,p,q) * I_x1(a_y, d_y,p,q) * I_x1(a_z, d_z,p,q)
 
 
-`i_x1_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L708>`_
+`i_x1_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L710>`_
   recursive function involved in the bielectronic integral
 
 
-`i_x1_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L852>`_
+`i_x1_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L854>`_
   recursive function involved in the bielectronic integral
 
 
-`i_x1_pol_mult_a1 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L972>`_
+`i_x1_pol_mult_a1 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L974>`_
   recursive function involved in the bielectronic integral
 
 
-`i_x1_pol_mult_a2 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1026>`_
+`i_x1_pol_mult_a2 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1028>`_
   recursive function involved in the bielectronic integral
 
 
-`i_x1_pol_mult_recurs <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L886>`_
+`i_x1_pol_mult_recurs <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L888>`_
   recursive function involved in the bielectronic integral
 
 
-`i_x2_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L744>`_
+`i_x2_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L746>`_
   recursive function involved in the bielectronic integral
 
 
-`i_x2_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1088>`_
+`i_x2_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1090>`_
   recursive function involved in the bielectronic integral
 
 
-`insert_into_ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L249>`_
+`insert_into_ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L299>`_
   Create new entry into AO map
 
 
-`insert_into_mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L263>`_
+`insert_into_mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L313>`_
   Create new entry into MO map, or accumulate in an existing entry
 
 
-`integrale_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L632>`_
+`integrale_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L634>`_
   calculate the integral of the polynom ::
   I_x1(a_x+b_x, c_x+d_x,p,q) * I_x1(a_y+b_y, c_y+d_y,p,q) * I_x1(a_z+b_z, c_z+d_z,p,q)
   between ( 0 ; 1)
 
 
-`load_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_561#L89>`_
+`load_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_667#L89>`_
   Read from disk the $ao integrals
 
 
-`load_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_561#L223>`_
+`load_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_667#L223>`_
   Read from disk the $ao integrals
 
 
-`mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L320>`_
+`mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L425>`_
   Returns one integral <ij|kl> in the MO basis
 
 
-`mo_bielec_integral_jj <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L446>`_
+`mo_bielec_integral_jj <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L445>`_
   mo_bielec_integral_jj(i,j) = J_ij
   mo_bielec_integral_jj_exchange(i,j) = K_ij
   mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
 
 
-`mo_bielec_integral_jj_anti <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L448>`_
+`mo_bielec_integral_jj_anti <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L447>`_
   mo_bielec_integral_jj(i,j) = J_ij
   mo_bielec_integral_jj_exchange(i,j) = K_ij
   mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
 
 
-`mo_bielec_integral_jj_anti_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L314>`_
+`mo_bielec_integral_jj_anti_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L313>`_
   mo_bielec_integral_jj_from_ao(i,j) = J_ij
   mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
   mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
 
 
-`mo_bielec_integral_jj_exchange <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L447>`_
+`mo_bielec_integral_jj_exchange <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L446>`_
   mo_bielec_integral_jj(i,j) = J_ij
   mo_bielec_integral_jj_exchange(i,j) = K_ij
   mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
 
 
-`mo_bielec_integral_jj_exchange_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L313>`_
+`mo_bielec_integral_jj_exchange_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L312>`_
   mo_bielec_integral_jj_from_ao(i,j) = J_ij
   mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
   mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
 
 
-`mo_bielec_integral_jj_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L312>`_
+`mo_bielec_integral_jj_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L311>`_
   mo_bielec_integral_jj_from_ao(i,j) = J_ij
   mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
   mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
 
 
-`mo_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L473>`_
+`mo_bielec_integral_mipi <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L472>`_
+  <mi|pi> and <mi|pi> - <mi|ip>. Indices are (i,m,p)
+
+
+`mo_bielec_integral_mipi_anti <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L473>`_
+  <mi|pi> and <mi|pi> - <mi|ip>. Indices are (i,m,p)
+
+
+`mo_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L497>`_
   Needed to compute Schwartz inequalities
 
 
@@ -319,11 +339,23 @@ Documentation
   Computes an unique index for i,j,k,l integrals
 
 
-`mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L236>`_
+`mo_integrals_cache <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L340>`_
+  Cache of MO integrals for fast access
+
+
+`mo_integrals_cache_max <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L330>`_
+  Min and max values of the MOs for which the integrals are in the cache
+
+
+`mo_integrals_cache_min <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L329>`_
+  Min and max values of the MOs for which the integrals are in the cache
+
+
+`mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L286>`_
   MO integrals
 
 
-`mo_integrals_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L86>`_
+`mo_integrals_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L82>`_
   If |<ij|kl>| < ao_integrals_threshold then <pq|rs> is zero
 
 
@@ -331,20 +363,16 @@ Documentation
   Aligned n_pt_max_integrals
 
 
-`n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L775>`_
+`n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L777>`_
   Returns the upper boundary of the degree of the polynomial involved in the
   bielctronic integral :
   Ix(a_x,b_x,c_x,d_x) * Iy(a_y,b_y,c_y,d_y) * Iz(a_z,b_z,c_z,d_z)
 
 
-`provide_all_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L502>`_
+`provide_all_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L526>`_
   Undocumented
 
 
-`pull_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L125>`_
-  How the collector pulls the computed integrals
-
-
 `push_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L21>`_
   Push integrals in the push socket
 

src/Integrals_Monoelec/README.rst

@@ -102,7 +102,7 @@ Documentation
   interaction nuclear electron
 
 
-`ao_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L85>`_
+`ao_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L83>`_
   ao_nucl_elec_integral_per_atom(i,j,k) = -<AO(i)|1/|r-Rk|AO(j)>
   where Rk is the geometry of the kth atom
 
@@ -115,7 +115,7 @@ Documentation
   Local pseudo-potential
 
 
-`ao_pseudo_integral_non_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L130>`_
+`ao_pseudo_integral_non_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L144>`_
   Local pseudo-potential
 
 
@@ -153,19 +153,19 @@ Documentation
   Undocumented
 
 
-`give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L230>`_
+`give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L228>`_
   Undocumented
 
 
-`i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L358>`_
+`i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L356>`_
   Undocumented
 
 
-`i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L429>`_
+`i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L427>`_
   Undocumented
 
 
-`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L500>`_
+`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L498>`_
   Undocumented
 
 
@@ -200,7 +200,7 @@ Documentation
   interaction nuclear electron on the MO basis
 
 
-`mo_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_mo_ints.irp.f#L30>`_
+`mo_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_mo_ints.irp.f#L28>`_
   mo_nucl_elec_integral_per_atom(i,j,k) = -<MO(i)|1/|r-Rk|MO(j)>
   where Rk is the geometry of the kth atom
 
@@ -227,7 +227,7 @@ Documentation
   array of the integrals of MO_i * z^2 MO_j
 
 
-`nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L150>`_
+`nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L148>`_
   Undocumented
 
 
@@ -259,27 +259,27 @@ Documentation
   Undocumented
 
 
-`pseudo_dz_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L231>`_
+`pseudo_dz_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L260>`_
   Transposed arrays for pseudopotentials
 
 
-`pseudo_dz_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L249>`_
+`pseudo_dz_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L278>`_
   Transposed arrays for pseudopotentials
 
 
-`pseudo_n_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L230>`_
+`pseudo_n_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L259>`_
   Transposed arrays for pseudopotentials
 
 
-`pseudo_n_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L248>`_
+`pseudo_n_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L277>`_
   Transposed arrays for pseudopotentials
 
 
-`pseudo_v_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L229>`_
+`pseudo_v_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L258>`_
   Transposed arrays for pseudopotentials
 
 
-`pseudo_v_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L247>`_
+`pseudo_v_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L276>`_
   Transposed arrays for pseudopotentials
 
 
@@ -299,23 +299,23 @@ Documentation
   Undocumented
 
 
-`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L481>`_
+`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L479>`_
   Undocumented
 
 
-`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L545>`_
+`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L543>`_
   Undocumented
 
 
-`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L529>`_
+`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L527>`_
   Undocumented
 
 
-`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L558>`_
+`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L556>`_
   Undocumented
 
 
-`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L574>`_
+`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L572>`_
   Undocumented
 
 

src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f

@@ -53,13 +53,6 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
   call wall_time(wall_1)
   call cpu_time(cpu_1)
   
-!write(33,*) 'xxxLOCxxx'
-!write(33,*)   'pseudo_klocmax', pseudo_klocmax
-!write(33,*)  'pseudo_v_k_transp ', pseudo_v_k_transp 
-!write(33,*)  'pseudo_n_k_transp ', pseudo_n_k_transp 
-!write(33,*)  'pseudo_dz_k_transp', pseudo_dz_k_transp
-!write(33,*) 'xxxLOCxxx'
-
   thread_num = 0
   !$OMP PARALLEL                                                     &
       !$OMP DEFAULT (NONE)                                           &
@@ -109,14 +102,6 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
                 pseudo_n_k_transp (1,k), & 
                 pseudo_dz_k_transp(1,k), & 
                 A_center,power_A,alpha,B_center,power_B,beta,C_center)
-!  write(33,*) i,j,k
-!  write(33,*) A_center,power_A,alpha,B_center,power_B,beta,C_center, &
-!      Vloc(pseudo_klocmax, &
-!        pseudo_v_k_transp (1,k), &
-!        pseudo_n_k_transp (1,k), &
-!        pseudo_dz_k_transp(1,k), &
-!        A_center,power_A,alpha,B_center,power_B,beta,C_center)
-!  write(33,*)
                     
           enddo
           ao_pseudo_integral_local(i,j) = ao_pseudo_integral_local(i,j) +&

src/Nuclei/README.rst

@@ -38,7 +38,7 @@ Documentation
   Array of the name of element, sorted by nuclear charge (integer)
 
 
-`nucl_charge <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/ezfio_interface.irp.f#L24>`_
+`nucl_charge <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/ezfio_interface.irp.f#L26>`_
   Nuclear charges
 
 

src/Pseudo/EZFIO.cfg

@@ -86,4 +86,16 @@ doc: QMC grid
 interface: ezfio
 size: (ao_basis.ao_num,-pseudo.pseudo_lmax:pseudo.pseudo_lmax,0:pseudo.pseudo_lmax,nuclei.nucl_num,pseudo.pseudo_grid_size)
 
+[disk_access_pseudo_local_integrals]
+type: Disk_access
+doc: Read/Write the local ntegrals from/to disk [ Write | Read | None ]
+interface: ezfio,provider,ocaml
+default: None
+
+[disk_access_pseudo_no_local_integrals]
+type: Disk_access
+doc: Read/Write the no-local ntegrals from/to disk [ Write | Read | None ]
+interface: ezfio,provider,ocaml
+default: None
+
 

src/Utils/README.rst

@@ -28,11 +28,11 @@ Documentation
   Compute 1st dimension such that it is aligned for vectorization.
 
 
-`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L283>`_
+`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L320>`_
   Apply the rotation found by find_rotation
 
 
-`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L382>`_
+`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L371>`_
   Undocumented
 
 
@@ -55,19 +55,19 @@ Documentation
   Binomial coefficients
 
 
-`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L138>`_
+`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L136>`_
   Undocumented
 
 
-`dble_fact_even <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L155>`_
+`dble_fact_even <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L153>`_
   n!!
 
 
-`dble_fact_odd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L176>`_
+`dble_fact_odd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L197>`_
   n!!
 
 
-`dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L210>`_
+`dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L231>`_
   n!!
 
 
@@ -93,6 +93,10 @@ Documentation
   contains the new order of the elements.
 
 
+`dtranspose <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/transpose.irp.f#L41>`_
+  Transpose input matrix A into output matrix B
+
+
 `erf0 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L105>`_
   Undocumented
 
@@ -106,11 +110,11 @@ Documentation
   n!
 
 
-`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L125>`_
+`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L123>`_
   1/n!
 
 
-`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L264>`_
+`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L301>`_
   Find A.C = B
 
 
@@ -136,7 +140,7 @@ Documentation
   Undocumented
 
 
-`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L210>`_
+`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L247>`_
   Find C = A^-1
 
 
@@ -372,7 +376,7 @@ Documentation
   to be in integer*8 format
 
 
-`inv_int <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L257>`_
+`inv_int <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L278>`_
   1/i
 
 
@@ -408,7 +412,7 @@ Documentation
   contains the new order of the elements.
 
 
-`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L362>`_
+`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L399>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -419,7 +423,7 @@ Documentation
   .br
 
 
-`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L425>`_
+`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L462>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -430,7 +434,7 @@ Documentation
   .br
 
 
-`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L295>`_
+`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L332>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -441,7 +445,7 @@ Documentation
   .br
 
 
-`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L491>`_
+`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L528>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -452,25 +456,33 @@ Documentation
   .br
 
 
-`logfact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L93>`_
+`logfact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L91>`_
   n!
 
 
-`lowercase <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L406>`_
+`lowercase <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L395>`_
   Transform to lower case
 
 
+`map_load_from_disk <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/map_functions.irp.f#L70>`_
+  Undocumented
+
+
+`map_save_to_disk <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/map_functions.irp.f#L1>`_
+  Undocumented
+
+
 `multiply_poly <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L264>`_
   Multiply two polynomials
   D(t) =! D(t) +( B(t)*C(t))
 
 
-`normalize <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L358>`_
+`normalize <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L348>`_
   Normalizes vector u
   u is expected to be aligned in memory.
 
 
-`nproc <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L283>`_
+`nproc <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L304>`_
   Number of current OpenMP threads
 
 
@@ -492,7 +504,7 @@ Documentation
   .br
 
 
-`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L128>`_
+`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L162>`_
   Compute C_new=C_old.S^-1/2 orthogonalization.
   .br
   overlap : overlap matrix
@@ -510,6 +522,19 @@ Documentation
   .br
 
 
+`ortho_qr <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L128>`_
+  Orthogonalization using Q.R factorization
+  .br
+  A : matrix to orthogonalize
+  .br
+  LDA : leftmost dimension of A
+  .br
+  n : Number of rows of A
+  .br
+  m : Number of columns of A
+  .br
+
+
 `overlap_a_b_c <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/one_e_integration.irp.f#L35>`_
   Undocumented
 
@@ -607,7 +632,7 @@ Documentation
   to be in integer*8 format
 
 
-`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L548>`_
+`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L585>`_
   Undocumented
 
 
@@ -634,18 +659,22 @@ Documentation
   .br
 
 
-`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L326>`_
+`transpose <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/transpose.irp.f#L2>`_
+  Transpose input matrix A into output matrix B
+
+
+`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L334>`_
   Compute <u|u>
 
 
-`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L299>`_
+`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L320>`_
   Compute <u|v>
 
 
-`wall_time <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L268>`_
+`wall_time <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L289>`_
   The equivalent of cpu_time, but for the wall time.
 
 
-`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L243>`_
+`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L264>`_
   Write the last git commit in file iunit.
 

src/Utils/sort.irp.f

@@ -156,7 +156,7 @@ BEGIN_TEMPLATE
     iorder(i) = i0
   enddo
   
- end subroutine heap_$Xsort$big
+ end subroutine heap_$Xsort_big
 
  subroutine $Xsort(x,iorder,isize)
   implicit none
@@ -248,7 +248,7 @@ BEGIN_TEMPLATE
     iorder(j+1_8) = i0
   enddo
   
- end subroutine insertion_$Xsort
+ end subroutine insertion_$Xsort_big
 
  subroutine $Xset_order_big(x,iorder,isize)
   implicit none

src/ZMQ/README.rst

@@ -21,59 +21,67 @@ Documentation
 .. by the `update_README.py` script.
 
 
-`add_task_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L577>`_
+`add_task_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L677>`_
   Get a task from the task server
 
 
-`connect_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L500>`_
+`connect_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L594>`_
   Connect to the task server and obtain the worker ID
 
 
-`disconnect_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L541>`_
+`disconnect_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L637>`_
   Disconnect from the task server
 
 
-`end_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L465>`_
+`end_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L559>`_
   End a new parallel job with name 'name'. The slave tasks execute subroutine 'slave'
 
 
-`end_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L305>`_
+`end_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L419>`_
   Terminate socket on which the results are sent.
 
 
-`end_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L335>`_
+`end_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L437>`_
   Terminate socket on which the results are sent.
 
 
-`end_zmq_push_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L375>`_
+`end_zmq_push_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L456>`_
   Terminate socket on which the results are sent.
 
 
-`end_zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L687>`_
+`end_zmq_sub_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L401>`_
+  Terminate socket on which the results are sent.
+
+
+`end_zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L790>`_
   Terminate the socket from the application to qp_run
 
 
-`get_task_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L637>`_
+`get_task_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L737>`_
   Get a task from the task server
 
 
-`new_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L424>`_
+`new_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L490>`_
   Start a new parallel job with name 'name'. The slave tasks execute subroutine 'slave'
 
 
-`new_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L153>`_
+`new_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L164>`_
   Socket on which the collector and the main communicate
 
 
-`new_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L209>`_
+`new_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L224>`_
   Socket on which the results are sent. If thread is 1, use inproc
 
 
-`new_zmq_push_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L253>`_
+`new_zmq_push_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L300>`_
   Socket on which the results are sent. If thread is 1, use inproc
 
 
-`new_zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L118>`_
+`new_zmq_sub_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L360>`_
+  Socket to read the state published by the Task server
+
+
+`new_zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L126>`_
   Socket on which the qp_run process replies
 
 
@@ -82,29 +90,41 @@ Documentation
   Example : tcp://130.120.229.139:12345
 
 
-`reset_zmq_addresses <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L63>`_
+`reset_zmq_addresses <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L67>`_
-  Undocumented
+  Socket which pulls the results (2)
 
 
-`switch_qp_run_to_master <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L76>`_
+`switch_qp_run_to_master <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L84>`_
   Address of the master qp_run socket
   Example : tcp://130.120.229.139:12345
 
 
-`task_done_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L608>`_
+`task_done_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L708>`_
   Get a task from the task server
 
 
+`wait_for_next_state <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L855>`_
+  Undocumented
+
+
+`wait_for_state <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L879>`_
+  Wait for the ZMQ state to be ready
+
+
+`wait_for_states <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L907>`_
+  Wait for the ZMQ state to be ready
+
+
 `zmq_context <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L8>`_
   Context for the ZeroMQ library
 
 
-`zmq_delete_task <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L716>`_
+`zmq_delete_task <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L813>`_
   When a task is done, it has to be removed from the list of tasks on the qp_run
   queue. This guarantees that the results have been received in the pull.
 
 
-`zmq_port <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L105>`_
+`zmq_port <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L113>`_
   Return the value of the ZMQ port from the corresponding integer
 
 
@@ -113,6 +133,10 @@ Documentation
   Example : tcp://130.120.229.139:12345
 
 
+`zmq_set_running <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L530>`_
+  Set the job to Running in QP-run
+
+
 `zmq_socket_pair_inproc_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L45>`_
   Socket which pulls the results (2)
 
@@ -133,6 +157,10 @@ Documentation
   Socket which pulls the results (2)
 
 
-`zmq_state <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L416>`_
+`zmq_socket_sub_tcp_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L49>`_
+  Socket which pulls the results (2)
+
+
+`zmq_state <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L482>`_
   Threads executing work through the ZeroMQ interface
 

tests/bats/cassd.bats

@@ -13,7 +13,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
   qp_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-24]" 
   qp_run cassd_zmq $INPUT  
   energy="$(ezfio get cas_sd_zmq energy_pt2)"
-  eq $energy -76.23109  2.E-5
+  eq $energy -76.231084536315 5.E-5
 
   ezfio set determinants n_det_max 2048 
   ezfio set determinants read_wf True
@@ -21,6 +21,6 @@ source $QP_ROOT/tests/bats/common.bats.sh
   qp_run cassd_zmq $INPUT  
   ezfio set determinants read_wf False
   energy="$(ezfio get cas_sd_zmq energy)"
-  eq $energy -76.2300888408526   2.E-5
+  eq $energy -76.2300887947446   2.E-5
 }
 

tests/bats/mrcepa0.bats

@@ -16,7 +16,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
   ezfio set mrcepa0 n_it_max_dressed_ci 3
   qp_run $EXE $INPUT  
   energy="$(ezfio get mrcepa0 energy_pt2)"
-  eq $energy -76.238562120457431 1.e-4
+  eq $energy -76.23752746236  1.e-4
 }
 
 @test "MRCC H2O cc-pVDZ" {
@@ -28,12 +28,11 @@ source $QP_ROOT/tests/bats/common.bats.sh
   ezfio set determinants threshold_generators 1.
   ezfio set determinants threshold_selectors  1.
   ezfio set determinants read_wf True
-  ezfio set determinants read_wf True
   ezfio set mrcepa0 lambda_type 0
   ezfio set mrcepa0 n_it_max_dressed_ci 3
   qp_run $EXE $INPUT  
   energy="$(ezfio get mrcepa0 energy_pt2)"
-  eq $energy -76.238527498388962 1.e-4
+  eq $energy -76.237469267705 2.e-4
 }
 
 @test "MRSC2 H2O cc-pVDZ" {
@@ -45,11 +44,11 @@ source $QP_ROOT/tests/bats/common.bats.sh
   ezfio set determinants threshold_generators 1.
   ezfio set determinants threshold_selectors  1.
   ezfio set determinants read_wf True
-  ezfio set mrcepa0 lambda_type 0
+  ezfio set mrcepa0 lambda_type 1
   ezfio set mrcepa0 n_it_max_dressed_ci 3
   qp_run $EXE $INPUT  
   energy="$(ezfio get mrcepa0 energy_pt2)"
-  eq $energy -76.235833732594187 1.e-4
+  eq $energy -76.2347764009137 2.e-4
 }
 
 @test "MRCEPA0 H2O cc-pVDZ" {
@@ -61,10 +60,10 @@ source $QP_ROOT/tests/bats/common.bats.sh
   ezfio set determinants threshold_generators 1.
   ezfio set determinants threshold_selectors  1.
   ezfio set determinants read_wf True
-  ezfio set mrcepa0 lambda_type 0
+  ezfio set mrcepa0 lambda_type 1
   ezfio set mrcepa0 n_it_max_dressed_ci 3
   qp_run $EXE $INPUT  
   energy="$(ezfio get mrcepa0 energy_pt2)"
-  eq $energy -76.2418799284763 1.e-4
+  eq $energy -76.2406942855164 2.e-4
 }
 

tests/bats/pseudo.bats

@@ -48,6 +48,6 @@ function run_FCI_ZMQ() {
 
 @test "FCI H2O VDZ pseudo" {
   qp_set_mo_class h2o_pseudo.ezfio -core "[1]" -act "[2-12]" -del "[13-23]"
-  run_FCI_ZMQ h2o_pseudo.ezfio 2000    -0.170399597228904E+02 -0.170400168816800E+02
+  run_FCI_ZMQ h2o_pseudo.ezfio 2000    -17.0399584106077 -17.0400170044515
 }
 

tests/input/h2o.xyz

@@ -1,6 +1,6 @@
 3
 XYZ file: coordinates in Angstrom
-H          0.7510000000          0.1940000000          0.0000000000
 O          0.0000000000         -0.3880000000          0.0000000000
+H          0.7510000000          0.1940000000          0.0000000000
 H         -0.7510000000          0.1940000000          0.0000000000
 

tests/run_tests.sh

@@ -1,19 +1,17 @@
-#!/bin/bash
+#!/bin/bash -e
 
 LIST="
-
 convert.bats
 hf.bats
-foboci.bats
 pseudo.bats
 fci.bats
 cassd.bats
 mrcepa0.bats
-
 "
+#foboci.bats
 
 
-export QP_PREFIX="timeout -s 9 300"
+export QP_PREFIX="timeout -s 9 600"
 #export QP_TASK_DEBUG=1
 
 rm -rf work output
@@ -36,4 +34,3 @@ do
   fi
 done
 
-