Improved FCI and CAS

run_cas.ml

@@ -20,6 +20,14 @@ let () =
           arg=With_arg "<int>";
           doc="Total charge of the molecule. Default is 0"; } ;
 
+        { short='f' ; long="frozen-core" ; opt=Optional;
+          arg=Without_arg ;
+          doc="Freeze core MOs. Default is false."; } ;
+
+        { short='s' ; long="state" ; opt=Optional;
+          arg=With_arg "<int>";
+          doc="Requested state. Default is 1."; } ;
+
         { short='n' ; long="n_elec" ; opt=Mandatory;
           arg=With_arg "<int>";
           doc="Number of electrons in the active space."; } ;
@@ -40,10 +48,19 @@ let () =
 
   let charge = 
     match Command_line.get "charge" with
-    | Some x -> int_of_string x
+    | Some x -> ( if x.[0] = 'm' then
+                    ~- (int_of_string (String.sub x 1 (String.length x - 1)))
+                  else
+                    int_of_string x )
     | None   -> 0
   in
 
+  let state =
+    match Command_line.get "state" with
+    | Some x -> int_of_string x
+    | None -> 1
+  in
+
   let multiplicity =
     match Command_line.get "multiplicity" with
     | Some x -> int_of_string x
@@ -60,31 +77,35 @@ let () =
   in
 
   let hf = HartreeFock.make s in
-  Format.fprintf ppf "@[%a@]@." HartreeFock.pp hf;
+  if Parallel.master then
+    Format.fprintf ppf "@[%a@]@." HartreeFock.pp hf;
 
-  let mos =
+  let mo_basis =
     MOBasis.of_hartree_fock hf
   in
 
-  let space =
+  let frozen_core =
-    DeterminantSpace.cas_of_mo_basis mos ~frozen_core:true n m
+     Command_line.get_bool "frozen-core"
   in
-  let ci = CI.make space in
+
-  Format.fprintf ppf "CAS-CI energy : %20.16f@." ((CI.eigenvalues ci).{1} +. Simulation.nuclear_repulsion s);
+  let space =
+    DeterminantSpace.cas_of_mo_basis ~frozen_core mo_basis n m
+  in
+  let ci = CI.make space ~n_states:state in
+  if Parallel.master then
+    Format.fprintf ppf "CAS-CI energy : %20.16f@." ((CI.eigenvalues ci).{1} +. Simulation.nuclear_repulsion s);
 
 (*
   let pt2 = CI.pt2_mp ci in
   Format.fprintf ppf "CAS-MP2 energy : %20.16f@." ((CI.eigenvalues ci).{1} +. Simulation.nuclear_repulsion s +. pt2);
 *)
 
-(*
 
   let pt2 = CI.pt2_en ci in
   Format.fprintf ppf "CAS-EN2 energy             : %20.16f@." ((CI.eigenvalues ci).{1} +. Simulation.nuclear_repulsion s +. pt2);
 
   let pt2 = CI.pt2_en_reference ci in
   Format.fprintf ppf "CAS-EN2 energy (reference) : %20.16f@." ((CI.eigenvalues ci).{1} +. Simulation.nuclear_repulsion s +. pt2);
-  *)
 
 (*
   let variance = CI.variance ci in
@@ -97,3 +118,4 @@ let () =
   |> List.iter (fun i -> Format.printf "@[%f@]@;" s2.{i,i});
   *)
 
+  Format.fprintf ppf "@.";

run_fci.ml

@@ -1,8 +1,10 @@
+open Lacaml.D
+
 let () =
   let open Command_line in
   begin
     set_header_doc (Sys.argv.(0) ^ " - QCaml command");
-    set_description_doc "Runs a Hartree-Fock calculation";
+    set_description_doc "Runs a Full CI calculation";
     set_specs
       [ { short='b' ; long="basis" ; opt=Mandatory;
           arg=With_arg "<string>";
@@ -19,6 +21,14 @@ let () =
         { short='c' ; long="charge" ; opt=Optional;
           arg=With_arg "<int>";
           doc="Total charge of the molecule. Default is 0"; } ;
+
+        { short='f' ; long="frozen-core" ; opt=Optional;
+          arg=Without_arg ;
+          doc="Freeze core MOs. Default is false."; } ;
+
+        { short='s' ; long="state" ; opt=Optional;
+          arg=With_arg "<int>";
+          doc="Requested state. Default is 1."; } ;
       ]
   end;
 
@@ -29,10 +39,19 @@ let () =
 
   let charge = 
     match Command_line.get "charge" with
-    | Some x -> int_of_string x
+    | Some x -> ( if x.[0] = 'm' then
+                    ~- (int_of_string (String.sub x 1 (String.length x - 1)))
+                  else
+                    int_of_string x )
     | None   -> 0
   in
 
+  let state =
+    match Command_line.get "state" with
+    | Some x -> int_of_string x
+    | None -> 1
+  in
+
   let multiplicity =
     match Command_line.get "multiplicity" with
     | Some x -> int_of_string x
@@ -44,25 +63,37 @@ let () =
     else Printing.ppf_dev_null
   in
 
-  let s =
+  let simulation =
     Simulation.of_filenames ~charge ~multiplicity ~nuclei:nuclei_file basis_file
   in
 
-  let hf = HartreeFock.make s in
+  let hf = HartreeFock.make simulation in
-  Format.fprintf ppf "@[%a@]@." HartreeFock.pp hf;
+  if Parallel.master then
+    Format.fprintf ppf "@[%a@]@." HartreeFock.pp hf;
 
-  let mos =
+  let mo_basis =
     MOBasis.of_hartree_fock hf
   in
 
-  let space =
+  let frozen_core =
-    DeterminantSpace.fci_of_mo_basis  ~frozen_core:false  mos
+     Command_line.get_bool "frozen-core"
   in
-  let ci = CI.make space in
+
-  Format.fprintf ppf "FCI energy : %20.16f@." ((CI.eigenvalues ci).{1} +. Simulation.nuclear_repulsion s);
+  let space =
+    DeterminantSpace.fci_of_mo_basis  ~frozen_core mo_basis
+  in
+
+  let ci = CI.make space ~n_states:state in
+  if Parallel.master then
+    Format.fprintf ppf "FCI energy     : ";
+  Vec.iteri (fun i x -> if i <= state then
+    Format.fprintf ppf "%20.16f@;  " (x +. Simulation.nuclear_repulsion simulation) )
+    (CI.eigenvalues ci);
+
   (*
   let s2 = Util.xt_o_x ~o:(CI.s2_matrix ci) ~x:(CI.eigenvectors ci) in
   Util.list_range 1 (DeterminantSpace.size space)
   |> List.iter (fun i -> Format.printf "@[%f@]@;" s2.{i,i});
   *)
 
+  Format.fprintf ppf "@.";