Added target_pt2_qmc

ocaml/Input_determinants_by_hand.ml

@@ -7,8 +7,6 @@ module Determinants_by_hand : sig
     { n_int                  : N_int_number.t;
       bit_kind               : Bit_kind.t;
       n_det                  : Det_number.t;
-      n_states               : States_number.t;
-      n_states_diag          : States_number.t;
       expected_s2            : Positive_float.t;
       psi_coef               : Det_coef.t array;
       psi_det                : Determinant.t array;
@@ -23,8 +21,6 @@ end = struct
     { n_int                  : N_int_number.t;
       bit_kind               : Bit_kind.t;
       n_det                  : Det_number.t;
-      n_states               : States_number.t;
-      n_states_diag          : States_number.t;
       expected_s2            : Positive_float.t;
       psi_coef               : Det_coef.t array;
       psi_det                : Determinant.t array;
@@ -146,11 +142,12 @@ end = struct
     |> Array.map ~f:Det_coef.of_float
   ;;
 
-  let write_psi_coef ~n_det ~n_states c =
+  let write_psi_coef ~n_det c =
     let n_det = Det_number.to_int n_det
     and c = Array.to_list c
             |> List.map ~f:Det_coef.to_float
-    and n_states = States_number.to_int n_states
+    and n_states = 
+      read_n_states () |> States_number.to_int
     in
     Ezfio.ezfio_array_of_list ~rank:2 ~dim:[| n_det ; n_states |] ~data:c
     |> Ezfio.set_determinants_psi_coef 
@@ -214,8 +211,6 @@ end = struct
       { n_int                  = read_n_int ()                ;
         bit_kind               = read_bit_kind ()             ;
         n_det                  = read_n_det ()                ;
-        n_states               = read_n_states ()             ;
-        n_states_diag          = read_n_states_diag ()        ;
         expected_s2            = read_expected_s2 ()          ;
         psi_coef               = read_psi_coef ()             ;
         psi_det                = read_psi_det ()              ;
@@ -227,8 +222,6 @@ end = struct
   let write { n_int                ;
               bit_kind             ;
               n_det                ;
-              n_states             ;
-              n_states_diag        ;
               expected_s2          ;
               psi_coef             ;
               psi_det              ;
@@ -236,10 +229,8 @@ end = struct
      write_n_int n_int ;
      write_bit_kind bit_kind;
      write_n_det n_det;
-     write_n_states n_states;
-     write_n_states_diag ~n_states:n_states n_states_diag;
      write_expected_s2 expected_s2;
-     write_psi_coef ~n_det:n_det psi_coef ~n_states:n_states;
+     write_psi_coef ~n_det:n_det psi_coef ;
      write_psi_det ~n_int:n_int ~n_det:n_det psi_det;
   ;;
 
@@ -249,7 +240,7 @@ end = struct
     let mo_tot_num = MO_number.of_int mo_tot_num ~max:mo_tot_num in
     let det_text = 
       let nstates =
-        States_number.to_int b.n_states
+        read_n_states () |> States_number.to_int
       and ndet =
         Det_number.to_int b.n_det
       in
@@ -284,12 +275,6 @@ If true, input the expected value of S^2 ::
 
   expected_s2 = %s
 
-Number of requested states, and number of states used for the
-Davidson diagonalization ::
-
-  n_states      = %s
-  n_states_diag = %s
-
 Number of determinants ::
 
   n_det = %s
@@ -299,8 +284,6 @@ Determinants ::
 %s
 "
      (b.expected_s2   |> Positive_float.to_string)
-     (b.n_states      |> States_number.to_string)
-     (b.n_states_diag |> States_number.to_string)
      (b.n_det         |> Det_number.to_string)
      det_text
      |> Rst_string.of_string
@@ -313,8 +296,6 @@ Determinants ::
 n_int                  = %s
 bit_kind               = %s
 n_det                  = %s
-n_states               = %s
-n_states_diag          = %s
 expected_s2            = %s
 psi_coef               = %s
 psi_det                = %s
@@ -322,8 +303,6 @@ psi_det                = %s
      (b.n_int         |> N_int_number.to_string)
      (b.bit_kind      |> Bit_kind.to_string)
      (b.n_det         |> Det_number.to_string)
-     (b.n_states      |> States_number.to_string)
-     (b.n_states_diag |> States_number.to_string)
      (b.expected_s2   |> Positive_float.to_string)
      (b.psi_coef  |> Array.to_list |> List.map ~f:Det_coef.to_string
       |> String.concat ~sep:", ")

ocaml/qptypes_generator.ml

@@ -83,6 +83,12 @@ let input_data = "
   assert (x >= 0.) ;
   assert (x <= 1.) ;
 
+* Energy : float
+  assert (x <=0.) ;
+
+* S2 : float
+  assert (x >=0.) ;
+
 * PT2_energy : float
   assert (x >=0.) ;
 

plugins/CISD/.gitignore

@@ -20,6 +20,7 @@ Pseudo
 Selectors_full
 SingleRefMethod
 Utils
+cisd
 cisd_lapack
 ezfio_interface.irp.f
 irpf90.make

plugins/CISD/README.rst

@@ -59,10 +59,6 @@ Documentation
 .. by the `update_README.py` script.
 
 
-`cisd <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD/cisd_lapack.irp.f#L1>`_
-  Undocumented
-
-
 `h_apply_cisd <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD/H_apply.irp.f_shell_8#L414>`_
   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/Hartree_Fock/.gitignore

@@ -21,4 +21,5 @@ Utils
 ezfio_interface.irp.f
 irpf90.make
 irpf90_entities
+simple_SCF
 tags

plugins/Perturbation/README.rst

@@ -107,92 +107,92 @@ Documentation
   Undocumented
 
 
-`perturb_buffer_by_mono_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L161>`_
+`perturb_buffer_by_mono_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L791>`_
   Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply
   routine.
 
 
-`perturb_buffer_by_mono_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L56>`_
+`perturb_buffer_by_mono_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L686>`_
   Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
   routine.
 
 
-`perturb_buffer_by_mono_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L266>`_
+`perturb_buffer_by_mono_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L476>`_
   Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
   routine.
 
 
-`perturb_buffer_by_mono_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L371>`_
+`perturb_buffer_by_mono_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L581>`_
   Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
   routine.
 
 
-`perturb_buffer_by_mono_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L896>`_
+`perturb_buffer_by_mono_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L371>`_
   Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply
   routine.
 
 
-`perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L791>`_
+`perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L266>`_
   Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply
   routine.
 
 
-`perturb_buffer_by_mono_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L686>`_
+`perturb_buffer_by_mono_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L161>`_
   Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply
   routine.
 
 
-`perturb_buffer_by_mono_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L476>`_
+`perturb_buffer_by_mono_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L56>`_
   Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply
   routine.
 
 
-`perturb_buffer_by_mono_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L581>`_
+`perturb_buffer_by_mono_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L896>`_
   Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
   routine.
 
 
-`perturb_buffer_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L110>`_
+`perturb_buffer_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L740>`_
   Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply
   routine.
 
 
-`perturb_buffer_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L5>`_
+`perturb_buffer_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L635>`_
   Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
   routine.
 
 
-`perturb_buffer_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L215>`_
+`perturb_buffer_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L425>`_
   Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
   routine.
 
 
-`perturb_buffer_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L320>`_
+`perturb_buffer_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L530>`_
   Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
   routine.
 
 
-`perturb_buffer_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L845>`_
+`perturb_buffer_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L320>`_
   Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply
   routine.
 
 
-`perturb_buffer_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L740>`_
+`perturb_buffer_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L215>`_
   Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply
   routine.
 
 
-`perturb_buffer_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L635>`_
+`perturb_buffer_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L110>`_
   Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply
   routine.
 
 
-`perturb_buffer_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L425>`_
+`perturb_buffer_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L5>`_
   Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply
   routine.
 
 
-`perturb_buffer_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L530>`_
+`perturb_buffer_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L845>`_
   Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
   routine.
 

plugins/QmcChem/.gitignore

@@ -16,8 +16,10 @@ Makefile.depend
 Nuclei
 Pseudo
 Utils
+e_curve_qmc
 ezfio_interface.irp.f
 irpf90.make
 irpf90_entities
 save_for_qmcchem
-tags
+tags
+target_pt2_qmc

plugins/QmcChem/README.rst

@@ -66,7 +66,11 @@ Documentation
   title="f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C" />
 
 
-`e_curve <http://github.com/LCPQ/quantum_package/tree/master/plugins/QmcChem/e_curve_qmc.irp.f#L1>`_
+`compute_energy <http://github.com/LCPQ/quantum_package/tree/master/plugins/QmcChem/target_pt2_qmc.irp.f#L80>`_
+  Compute an energy when a threshold is applied
+
+
+`e_curve <http://github.com/LCPQ/quantum_package/tree/master/plugins/QmcChem/target_pt2_qmc.irp.f#L1>`_
   Undocumented
 
 

plugins/QmcChem/target_pt2_qmc.irp.f

@@ -0,0 +1,121 @@
+program e_curve
+  use bitmasks
+  implicit none
+  integer :: i,j,k, nab, m, l, n_up, n_dn, n
+  double precision :: norm, E, hij, num, ci, cj
+  integer, allocatable :: iorder(:)
+  double precision , allocatable :: norm_sort(:), psi_bilinear_matrix_values_save(:)
+  nab = n_det_alpha_unique+n_det_beta_unique
+
+  allocate ( norm_sort(0:nab), iorder(0:nab), psi_bilinear_matrix_values_save(N_det) )
+
+
+  norm_sort(0) = 0.d0
+  iorder(0) = 0
+  do i=1,n_det_alpha_unique
+   norm_sort(i) = det_alpha_norm(i)
+   iorder(i) = i
+  enddo
+  
+  do i=1,n_det_beta_unique
+   norm_sort(i+n_det_alpha_unique) = det_beta_norm(i)
+   iorder(i+n_det_alpha_unique) = -i
+  enddo
+  
+  call dsort(norm_sort(1),iorder(1),nab)
+
+  if (.not.read_wf) then
+    stop 'Please set read_wf to true'
+  endif
+
+  psi_bilinear_matrix_values_save = psi_bilinear_matrix_values(:,1)
+  print *,  '=========================================================='
+  print '(A8,2X,A8,2X,A12,2X,A10,2X,A12)',  'Thresh.', 'Ndet', 'Cost', 'Norm', 'E'
+  print *,  '=========================================================='
+  integer(bit_kind), allocatable :: det_i(:,:), det_j(:,:)
+
+  double precision :: thresh, E_min, E_max, E_prev
+  thresh = 0.d0
+  call compute_energy(psi_bilinear_matrix_values_save,E_max,m,norm)
+  call i_h_j(psi_det_sorted(1,1,1), psi_det_sorted(1,1,1), N_int, E_min)
+  print *,  E_min, E_max
+
+  n_up = nab
+  n_dn = 0
+  do while (n_up > n_dn)
+    n = n_dn + (n_up-n_dn)/2
+    psi_bilinear_matrix_values_save = psi_bilinear_matrix_values(:,1)
+    do j=1,n
+      i = iorder(j)
+      if (i>0) then
+        do k=1,n_det
+          if (psi_bilinear_matrix_columns(k) == i) then
+            psi_bilinear_matrix_values_save(k) = 0.d0
+          endif
+        enddo
+      else
+        do k=1,n_det
+          if (psi_bilinear_matrix_rows(k) == -i) then
+            psi_bilinear_matrix_values_save(k) = 0.d0
+          endif
+        enddo
+      endif
+    enddo
+    call compute_energy(psi_bilinear_matrix_values_save,E,m,norm)
+    print '(E9.1,2X,I8,2X,F10.2,2X,F10.8,2X,F12.6)',  norm_sort(n), m, &
+      dble( elec_alpha_num**3 + elec_alpha_num**2 * m ) / &
+      dble( elec_alpha_num**3 + elec_alpha_num**2 * n ), norm, E
+    if (E < target_energy) then
+       n_dn = n+1
+    else
+       n_up = n
+    endif
+  enddo
+  print *,  '=========================================================='
+  print *,  norm_sort(n), target_energy
+
+  deallocate (iorder, norm_sort, psi_bilinear_matrix_values_save)
+end
+
+subroutine compute_energy(psi_bilinear_matrix_values_save, E, m, norm)
+  implicit none
+  BEGIN_DOC
+  ! Compute an energy when a threshold is applied
+  END_DOC
+  double precision, intent(in) :: psi_bilinear_matrix_values_save(n_det)
+  integer(bit_kind), allocatable :: det_i(:,:), det_j(:,:)
+  integer :: i,j, k, l, m
+  double precision :: num, norm, ci, cj, hij, E
+
+  
+    num = 0.d0
+    norm = 0.d0
+    m = 0
+    !$OMP PARALLEL DEFAULT(SHARED) PRIVATE(k,l,det_i,det_j,ci,cj,hij) REDUCTION(+:norm,m,num)
+    allocate( det_i(N_int,2), det_j(N_int,2))
+    !$OMP DO 
+    do k=1,n_det
+      if (psi_bilinear_matrix_values_save(k) == 0.d0) then
+        cycle
+      endif
+      ci = psi_bilinear_matrix_values_save(k)
+      det_i(:,1) = psi_det_alpha_unique(:,psi_bilinear_matrix_columns(k))
+      det_i(:,2) = psi_det_beta_unique(:,psi_bilinear_matrix_rows(k))
+      do l=1,n_det
+        if (psi_bilinear_matrix_values_save(l) == 0.d0) then
+          cycle
+        endif
+        cj = psi_bilinear_matrix_values_save(l)
+        det_j(:,1) = psi_det_alpha_unique(:,psi_bilinear_matrix_columns(l))
+        det_j(:,2) = psi_det_beta_unique(:,psi_bilinear_matrix_rows(l))
+        call i_h_j(det_i, det_j, N_int, hij)
+        num = num + ci*cj*hij
+      enddo
+     norm = norm + ci*ci
+     m = m+1
+    enddo
+    !$OMP END DO
+    deallocate (det_i,det_j)
+    !$OMP END PARALLEL
+    E = num / norm + nuclear_repulsion
+end

scripts/compilation/qp_create_ninja.py

@@ -707,7 +707,7 @@ def ninja_dot_tree_rule():
     l_string = [
         "rule build_dot_tree", "   command = {0}".format(" ; ".join(l_cmd)),
         "   generator = 1",
-        "   description = Generate Png representtion of the Tree Dependencies of $module_rel",
+        "   description = Generating Png representation of the Tree Dependencies of $module_rel",
         ""
     ]
 

src/Determinants/EZFIO.cfg

@@ -53,9 +53,10 @@ interface: ezfio,provider,ocaml
 default:        0.999
 
 [n_states_diag]
-type: integer
+type: States_number
 doc: n_states_diag
-interface: ezfio,provider
+default: 1
+interface: ezfio,provider,ocaml
 
 [n_int]
 interface: ezfio
@@ -89,24 +90,25 @@ doc: psi_det
 type: integer*8
 size: (determinants.n_int*determinants.bit_kind/8,2,determinants.n_det)
 
-[det_num]
-interface: ezfio,provider
-doc: det_num
-type: integer
-
 [det_occ]
 interface: ezfio,provider
 doc: det_occ
 type: integer          
-size:  (electrons.elec_alpha_num,determinants.det_num,2)
+size:  (electrons.elec_alpha_num,determinants.n_det,2)
 
 [det_coef]
 interface: ezfio,provider
 doc: det_coef
 type: double precision 
-size:  (determinants.det_num)
+size:  (determinants.n_det)
 
 [expected_s2]
 interface: ezfio,provider
-doc: expcted_s2
+doc: Expected value of S^2
-type: double precision 
+type: double precision
+
+[target_energy]
+interface: ezfio,provider,ocaml
+doc: Energy that should be obtained when truncating the wave function (optional)
+type: Energy
+default: 0.

src/Determinants/README.rst

@@ -152,7 +152,7 @@ Documentation
   After calling this subroutine, N_det, psi_det and psi_coef need to be touched
 
 
-`create_wf_of_psi_bilinear_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L417>`_
+`create_wf_of_psi_bilinear_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L445>`_
   Generate a wave function containing all possible products
   of alpha and beta determinants
 
@@ -225,6 +225,18 @@ Documentation
   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
+  ||Da||_i \sum_j C_{ij}**2
+
+
+`det_beta_norm <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L354>`_
+  Norm of the alpha and beta spin determinants in the wave function:
+  .br
+  ||Da||_i \sum_j C_{ij}**2
+
+
 `det_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L138>`_
   det_coef
 
@@ -233,10 +245,6 @@ Documentation
   Build connection proxy between determinants
 
 
-`det_num <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L248>`_
-  det_num
-
-
 `det_occ <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L226>`_
   det_occ
 
@@ -355,7 +363,7 @@ Documentation
   Determinants are taken from the psi_det_sorted_ab array
 
 
-`generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L472>`_
+`generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L500>`_
   Create a wave function from all possible alpha x beta determinants
 
 
@@ -641,22 +649,22 @@ Documentation
   Wave function sorted by determinants contribution to the norm (state-averaged)
 
 
-`psi_bilinear_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L400>`_
+`psi_bilinear_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L428>`_
   Coefficient matrix if the wave function is expressed in a bilinear form :
   D_a^t C D_b
 
 
-`psi_bilinear_matrix_columns <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L362>`_
+`psi_bilinear_matrix_columns <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L390>`_
   Sparse coefficient matrix if the wave function is expressed in a bilinear form :
   D_a^t C D_b
 
 
-`psi_bilinear_matrix_rows <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L361>`_
+`psi_bilinear_matrix_rows <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L389>`_
   Sparse coefficient matrix if the wave function is expressed in a bilinear form :
   D_a^t C D_b
 
 
-`psi_bilinear_matrix_values <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L360>`_
+`psi_bilinear_matrix_values <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L388>`_
   Sparse coefficient matrix if the wave function is expressed in a bilinear form :
   D_a^t C D_b
 
@@ -810,7 +818,7 @@ Documentation
   Reads the determinants from the EZFIO file
 
 
-`read_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L160>`_
+`read_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L116>`_
   If true, read the wave function from the EZFIO file
 
 
@@ -835,7 +843,7 @@ Documentation
   Undocumented
 
 
-`s2_eig <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L116>`_
+`s2_eig <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L248>`_
   Force the wave function to be an eigenfunction of S^2
 
 
@@ -910,6 +918,10 @@ Documentation
   Weights in the state-average calculation of the density matrix
 
 
+`target_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L160>`_
+  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>`_
   convergence of the correlation energy of SC2 iterations
 

src/Ezfio_files/README.rst

@@ -203,99 +203,119 @@ Documentation
   Output file for Bitmask
 
 
-`output_cisd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L41>`_
+`output_cas_sd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L41>`_
+  Output file for CAS_SD
+
+
+`output_cis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L61>`_
+  Output file for CIS
+
+
+`output_cisd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L81>`_
   Output file for CISD
 
 
+`output_cisd_selected <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L101>`_
+  Output file for CISD_selected
+
+
 `output_cpu_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L2>`_
   Initial CPU and wall times when printing in the output files
 
 
-`output_determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L61>`_
+`output_determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L121>`_
   Output file for Determinants
 
 
-`output_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L81>`_
+`output_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L141>`_
   Output file for Electrons
 
 
-`output_ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L101>`_
+`output_ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L161>`_
   Output file for Ezfio_files
 
 
-`output_full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L121>`_
+`output_fcidump <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L181>`_
+  Output file for FCIdump
+
+
+`output_full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L201>`_
   Output file for Full_CI
 
 
-`output_generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L141>`_
+`output_generators_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L221>`_
+  Output file for Generators_CAS
+
+
+`output_generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L241>`_
   Output file for Generators_full
 
 
-`output_hartree_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L161>`_
+`output_hartree_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L261>`_
   Output file for Hartree_Fock
 
 
-`output_integrals_bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L181>`_
+`output_integrals_bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L281>`_
   Output file for Integrals_Bielec
 
 
-`output_integrals_monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L201>`_
+`output_integrals_monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L301>`_
   Output file for Integrals_Monoelec
 
 
-`output_mo_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L221>`_
+`output_mo_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L321>`_
   Output file for MO_Basis
 
 
-`output_moguess <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L241>`_
+`output_moguess <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L341>`_
   Output file for MOGuess
 
 
-`output_mrcc_cassd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L261>`_
+`output_mrcc_cassd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L361>`_
   Output file for MRCC_CASSD
 
 
-`output_mrcc_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L281>`_
+`output_mrcc_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L381>`_
   Output file for MRCC_Utils
 
 
-`output_myhartreefock <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L301>`_
+`output_nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L401>`_
-  Output file for MyHartreeFock
-
-
-`output_nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L321>`_
   Output file for Nuclei
 
 
-`output_perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L341>`_
+`output_perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L421>`_
   Output file for Perturbation
 
 
-`output_properties <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L361>`_
+`output_properties <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L441>`_
   Output file for Properties
 
 
-`output_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L381>`_
+`output_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L461>`_
   Output file for Pseudo
 
 
-`output_psiref_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L401>`_
+`output_psiref_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L481>`_
   Output file for Psiref_CAS
 
 
-`output_psiref_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L421>`_
+`output_psiref_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L501>`_
   Output file for Psiref_Utils
 
 
-`output_selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L441>`_
+`output_qmcchem <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L521>`_
+  Output file for QmcChem
+
+
+`output_selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L541>`_
   Output file for Selectors_full
 
 
-`output_singlerefmethod <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L461>`_
+`output_singlerefmethod <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L561>`_
   Output file for SingleRefMethod
 
 
-`output_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L481>`_
+`output_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L581>`_
   Output file for Utils