Accelerated direct FCI

CI/CI.ml

@@ -399,12 +399,14 @@ let create_matrix_spin_computed f det_space =
           let h123_prev = ref (fun _ -> 0.) in
           let j_a = ref (-n_alfa) in
           let j_alfa_prev = ref (-10) in
+          let j0 = ref (!j_a * n_beta) in
           result := fun j ->
-              let j0 = !j_a * n_beta in
-              if  j > j0 + n_beta
-              ||  j < j0 
-              then
+              if  j > !j0 + n_beta
+              ||  j < !j0 
+              then begin
                 j_a := (j-1)/n_beta;
+                j0 := !j_a * n_beta
+              end;
               let j_alfa = !j_a + 1 in
               let h123 = 
                 if j_alfa <> !j_alfa_prev then
@@ -414,7 +416,7 @@ let create_matrix_spin_computed f det_space =
                   end;
                 !h123_prev
               in 
-              let j_beta = j - !j_a*n_beta in
+              let j_beta = j - !j0 in
               h123 (j_beta-1)
         end;
       !result

Makefile.include

@@ -17,7 +17,7 @@ ALL_EXE=$(ALL_BYTE) $(ALL_NATIVE)
 .PHONY: default doc
 
 
-default: $(ALL_EXE) doc
+default: $(ALL_EXE) 
 
 tests: run_tests.native