Add Read / Write for Nuclear Repulsion (usefull for PBC)

ocaml/Input.ml

@@ -7,5 +7,5 @@ include Input_bitmasks;;
 include Input_determinants_by_hand;;
 include Input_electrons;;
 include Input_mo_basis;;
-include Input_nuclei;;
+include Input_nuclei_by_hand;;
 include Input_auto_generated;;

ocaml/Input_nuclei_by_hand.ml

@@ -2,7 +2,7 @@ open Qptypes;;
 open Qputils;;
 open Core.Std;;
 
-module Nuclei : sig
+module Nuclei_by_hand : sig
   type t = 
     { nucl_num        : Nucl_number.t ;
       nucl_label      : Element.t array;

scripts/ezfio_interface/qp_edit_template

@@ -20,7 +20,7 @@ type keyword =
 | Determinants_by_hand
 | Electrons
 | Mo_basis
-| Nuclei
+| Nuclei_by_hand
 {keywords}
 
 
@@ -30,7 +30,7 @@ let keyword_to_string = function
 | Determinants_by_hand  -> "Determinants_by_hand"
 | Electrons             -> "Electrons"
 | Mo_basis              -> "MO basis"
-| Nuclei                -> "Molecule"
+| Nuclei_by_hand                -> "Molecule"
 {keywords_to_string}
 
 
@@ -74,8 +74,8 @@ let get s =
            f Mo_basis.(read, to_rst)
          | Electrons ->
            f Electrons.(read, to_rst)
-         | Nuclei ->
+         | Nuclei_by_hand ->
-           f Nuclei.(read, to_rst)
+           f Nuclei_by_hand.(read, to_rst)
          | Ao_basis ->
            f Ao_basis.(read, to_rst)
          | Determinants_by_hand ->
@@ -121,7 +121,7 @@ let set str s =
 {write}
         | Electrons        -> write Electrons.(of_rst, write) s
         | Determinants_by_hand     -> write Determinants_by_hand.(of_rst, write) s
-        | Nuclei           -> write Nuclei.(of_rst, write) s
+        | Nuclei_by_hand           -> write Nuclei_by_hand.(of_rst, write) s
         | Ao_basis         -> () (* TODO *)
         | Mo_basis         -> () (* TODO *)
     end
@@ -184,7 +184,7 @@ let run check_only ?ndet ?state ezfio_filename =
   *)
   
   let tasks = [
-      Nuclei ;
+      Nuclei_by_hand ;
       Ao_basis;
       Electrons ;
 {tasks}

src/Nuclei/EZFIO.cfg

@@ -20,3 +20,14 @@ doc:  Nuclear coordinates in the format (:, {x,y,z})
 type: double precision 
 size: (nuclei.nucl_num,3)
 interface: ezfio
+
+[disk_access_nuclear_repulsion]
+doc: Read/Write Nuclear Repulsion from/to disk [ Write | Read | None ]
+type: Disk_access
+interface: ezfio,provider,ocaml
+default: None
+
+[nuclear_repulsion]
+doc: Nuclear repulsion (Computed automaticaly or Read in the EZFIO)
+type:double precision
+interface: ezfio

src/Nuclei/nuclei.irp.f

@@ -141,11 +141,25 @@ BEGIN_PROVIDER [ double precision, positive_charge_barycentre,(3)]
   enddo
 END_PROVIDER
 
- BEGIN_PROVIDER [ double precision, nuclear_repulsion ]
+BEGIN_PROVIDER [ double precision, nuclear_repulsion ]
    implicit none
    BEGIN_DOC
    ! Nuclear repulsion energy
    END_DOC
+
+   IF (disk_access_nuclear_repulsion.EQ.'Read') THEN
+          print*, 'nuclear_repulsion read from disk'
+          LOGICAL :: has
+          call ezfio_has_nuclei_nuclear_repulsion(has)
+          if (has) then
+                 call ezfio_get_nuclei_nuclear_repulsion(nuclear_repulsion)
+          else
+                 print *, 'nuclei/nuclear_repulsion not found in EZFIO file'
+                 stop 1
+          endif
+
+   ELSE
+
       integer                        :: k,l
       double precision               :: Z12, r2, x(3)
       nuclear_repulsion = 0.d0
@@ -163,10 +177,15 @@ END_PROVIDER
          enddo
       enddo
       nuclear_repulsion *= 0.5d0
+   END IF
 
    call write_time(output_Nuclei)
    call write_double(output_Nuclei,nuclear_repulsion,                &
        'Nuclear repulsion energy')
+
+   IF (disk_access_nuclear_repulsion.EQ.'Write') THEN
+        call ezfio_set_nuclei_nuclear_repulsion(nuclear_repulsion)
+   END IF
 END_PROVIDER
 
 BEGIN_PROVIDER [ character*(128), element_name, (78)]