Merge branch 'master' into develop

configure

@@ -46,7 +46,12 @@ if len(sys.argv) != 3:
 # \_| |_ (_) |_) (_| |   | | | | (_)
 #
 
-QP_ROOT = os.getcwd()
+try:
+  QP_ROOT = os.environ["QP_ROOT"]
+except KeyError:
+  QP_ROOT = os.getcwd()
+  os.environ["QP_ROOT"] = QP_ROOT
+
 QP_ROOT_BIN = join(QP_ROOT, "bin")
 QP_ROOT_LIB = join(QP_ROOT, "lib")
 QP_ROOT_INSTALL = join(QP_ROOT, "install")

ocaml/qp_set_mo_class.ml

@@ -49,20 +49,20 @@ let t_to_string = function
   | None -> assert false
 ;;
 
-let run ?(core="[]") ?(inact="[]") ?(act="[]") ?(virt="[]") ?(del="[]") ezfio_filename =
+let set ~core ~inact ~act ~virt ~del =
 
-  Ezfio.set_file ezfio_filename ;
+  let mo_tot_num =
-  if not (Ezfio.has_mo_basis_mo_tot_num ()) then
+     Ezfio.get_mo_basis_mo_tot_num ()
-    failwith "mo_basis/mo_tot_num not found" ;
+  in
-
-  let mo_tot_num = Ezfio.get_mo_basis_mo_tot_num () in
   let n_int =
      try  N_int_number.of_int (Ezfio.get_determinants_n_int ())
      with _ -> Bitlist.n_int_of_mo_tot_num mo_tot_num 
   in
 
 
-  let mo_class = Array.init mo_tot_num ~f:(fun i -> None) in
+  let mo_class =
+     Array.init mo_tot_num ~f:(fun i -> None)
+  in
 
   (* Check input data *)
   let apply_class l = 
@@ -196,6 +196,49 @@ let run ?(core="[]") ?(inact="[]") ?(act="[]") ?(virt="[]") ?(del="[]") ezfio_fi
   |> Ezfio.set_bitmasks_cas; 
 ;;
 
+let get () =
+
+  let mo_tot_num =
+     Ezfio.get_mo_basis_mo_tot_num ()
+  in
+  let n_int =
+     try  N_int_number.of_int (Ezfio.get_determinants_n_int ())
+     with _ -> Bitlist.n_int_of_mo_tot_num mo_tot_num 
+  in
+
+  let bitmasks = 
+    match Input.Bitmasks.read () with
+    | Some x -> x
+    | None -> failwith "No data to print"
+  in
+  assert (bitmasks.Input.Bitmasks.n_mask_gen |> Bitmask_number.to_int = 1);
+  assert (bitmasks.Input.Bitmasks.n_mask_cas |> Bitmask_number.to_int = 1);
+
+  let (generators,cas) =
+    Bitlist.of_int64_array bitmasks.Input.Bitmasks.generators,
+    Bitlist.of_int64_array bitmasks.Input.Bitmasks.cas
+  in
+
+  Printf.printf "MO  : %d\n" mo_tot_num;
+  Printf.printf "n_int: %d\n" (N_int_number.to_int n_int);
+  Printf.printf "Gen : %s\nCAS : %s\n"
+    (Bitlist.to_string generators)
+    (Bitlist.to_string cas)
+  
+;;
+
+let run ~print ?(core="[]") ?(inact="[]") ?(act="[]") ?(virt="[]") ?(del="[]") ezfio_filename =
+
+  Ezfio.set_file ezfio_filename ;
+  if not (Ezfio.has_mo_basis_mo_tot_num ()) then
+    failwith "mo_basis/mo_tot_num not found" ;
+
+  if print then
+     get ()
+  else
+     set ~core ~inact ~act ~virt ~del
+;;
+
 let ezfio_file =
   let failure filename = 
         eprintf "'%s' is not an EZFIO file.\n%!" filename;
@@ -240,6 +283,7 @@ let spec =
   +> flag "act"    (optional string) ~doc:"range Range of active orbitals"
   +> flag "virt"   (optional string) ~doc:"range Range of virtual orbitals"
   +> flag "del"    (optional string) ~doc:"range Range of deleted orbitals"
+  +> flag "print"  no_arg ~doc:" Print the current masks"
   +> anon ("ezfio_filename" %: ezfio_file)
 ;;
 
@@ -251,7 +295,7 @@ let command =
       The range of MOs has the form : \"[36-53,72-107,126-131]\"
         ")
     spec
-    (fun core inact act virt del ezfio_filename () -> run ?core ?inact ?act ?virt ?del ezfio_filename )
+    (fun core inact act virt del print ezfio_filename () -> run ~print ?core ?inact ?act ?virt ?del ezfio_filename )
 ;;
 
 let () =

plugins/FOBOCI/H_apply_dressed_autonom.irp.f

@@ -273,7 +273,8 @@ subroutine H_apply_dressed_pert_monoexc(key_in, hole_1,particl_1,i_generator,ipr
   integer,parameter              :: size_max = 3072
   
     integer, intent(in) :: Ndet_generators
-    double precision, intent(in) :: delta_ij_generators_(Ndet_generators,Ndet_generators),E_ref
+    double precision, intent(in) :: E_ref
+    double precision, intent(inout) :: delta_ij_generators_(Ndet_generators,Ndet_generators)
     integer(bit_kind), intent(in) :: psi_det_generators_input(N_int,2,Ndet_generators)
 
   integer          ,intent(in)   :: i_generator
@@ -437,8 +438,9 @@ subroutine H_apply_dressed_pert(delta_ij_generators_,  Ndet_generators,psi_det_g
   
   
     integer, intent(in) :: Ndet_generators
-    integer(bit_kind), intent(in) :: psi_det_generators_input(N_int,2,Ndet_generators),E_ref
+    double precision, intent(in) :: E_ref
-    double precision, intent(in) :: delta_ij_generators_(Ndet_generators,Ndet_generators)
+    double precision, intent(inout) :: delta_ij_generators_(Ndet_generators,Ndet_generators)
+    integer(bit_kind), intent(in) :: psi_det_generators_input(N_int,2,Ndet_generators)
 
   
   integer                        :: i_generator, nmax

plugins/MRCC_Utils/mrcc_utils.irp.f

@@ -16,7 +16,7 @@
   lambda_mrcc_pt2(0) = 0
 
     do i=1,N_det_non_ref
-      call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef_normalized, N_int, N_det_ref,&
+      call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef, N_int, N_det_ref,&
           size(psi_ref_coef,1), N_states,ihpsi_current)
       call i_H_j(psi_non_ref(1,1,i),psi_non_ref(1,1,i),N_int,hii)
       do k=1,N_states

plugins/Psiref_CAS/overwrite_with_cas.irp.f

@@ -0,0 +1,3 @@
+program overwrite_w_cas
+  call extract_ref
+end

plugins/Psiref_CAS/psi_ref.irp.f

@@ -26,20 +26,6 @@ use bitmasks
 
 END_PROVIDER
 
-BEGIN_PROVIDER [ double precision, psi_ref_coef_normalized,  (psi_det_size,n_states) ]
- implicit none
- BEGIN_DOC
-! Normalized coefficients of the reference
- END_DOC
- integer :: i,j,k
- do k=1,N_states
-   do j=1,N_det_ref
-     psi_ref_coef_normalized(j,k) = psi_ref_coef(j,k)
-   enddo
-   call normalize(psi_ref_coef_normalized(1,k), N_det_ref)
- enddo
-
-END_PROVIDER
 
  BEGIN_PROVIDER [ integer(bit_kind), psi_ref_restart, (N_int,2,psi_det_size) ]
 &BEGIN_PROVIDER [ double precision, psi_ref_coef_restart,  (psi_det_size,n_states) ]

plugins/Psiref_Utils/NEEDED_CHILDREN_MODULES

@@ -0,0 +1 @@
+Bitmask Determinants

plugins/Psiref_Utils/extract_ref.irp.f

@@ -0,0 +1,24 @@
+subroutine extract_ref
+  implicit none
+  BEGIN_DOC
+  ! Replaces the total wave function by the normalized projection on the reference
+  END_DOC
+  
+  integer                        :: i,j,k
+  do k=1,N_states
+    do j=1,N_det_ref
+      psi_coef(j,k) = psi_ref_coef_normalized(j,k)
+    enddo
+  enddo
+
+  do j=1,N_det_ref
+    do k=1,N_int
+      psi_det(k,1,j) = psi_ref(k,1,j) 
+      psi_det(k,2,j) = psi_ref(k,2,j) 
+    enddo
+  enddo
+  N_det = N_det_ref
+
+  call save_wavefunction
+
+end

plugins/Psiref_Utils/psi_ref_utils.irp.f

@@ -27,6 +27,22 @@ BEGIN_PROVIDER [ double precision, psi_ref_coef_transp, (n_states,psi_det_size)
  enddo
 END_PROVIDER
 
+BEGIN_PROVIDER [ double precision, psi_ref_coef_normalized,  (psi_det_size,n_states) ]
+ implicit none
+ BEGIN_DOC
+! Normalized coefficients of the reference
+ END_DOC
+ integer :: i,j,k
+ do k=1,N_states
+   do j=1,N_det_ref
+     psi_ref_coef_normalized(j,k) = psi_ref_coef(j,k)
+   enddo
+   call normalize(psi_ref_coef_normalized(1,k), N_det_ref)
+ enddo
+
+END_PROVIDER
+
+
 BEGIN_PROVIDER [ double precision, psi_non_ref_coef_transp, (n_states,psi_det_size) ]
  implicit none
  BEGIN_DOC

scripts/compilation/qp_create_ninja.py

@@ -186,7 +186,7 @@ def ninja_ezfio_config_rule():
 
 def get_children_of_ezfio_cfg(l_module_with_ezfio_cfg):
     """
-    From a module list of ezfio_cfg return all the stuff create by him
+    From a module list of ezfio_cfg return all the stuff created by it
     """
     config_folder = join(QP_EZFIO, "config")
 

src/MO_Basis/swap_mos.irp.f

@@ -0,0 +1,14 @@
+program swap_mos
+  implicit none
+  integer :: i,j, i1, i2
+  double precision :: x
+  print *,  'MOs to swap?'
+  read(*,*) i1, i2
+  do i=1,ao_num_align
+    x = mo_coef(i,i1)
+    mo_coef(i,i1) = mo_coef(i,i2)
+    mo_coef(i,i2) = x
+  enddo
+  call save_mos
+
+end