Forgot file

run_cis.ml

@@ -0,0 +1,53 @@
+let out_file    : string option ref = ref None
+let basis_file  : string option ref = ref None
+let nuclei_file : string option ref = ref None
+let charge      : int ref = ref 0
+let multiplicity: int ref = ref 1
+
+
+let speclist = [
+  ( "-b" , Arg.String (fun x -> basis_file := Some x),
+    "File containing the atomic basis set") ;
+  ( "-c" , Arg.String (fun x -> nuclei_file := Some x),
+    "File containing the nuclear coordinates") ;
+  ( "-o" , Arg.String (fun x -> out_file := Some x) ,
+    "Output file") ;
+  ( "-charge" , Arg.Int (fun x -> charge := x),
+    "Charge of the system") ;
+  ( "-mult" , Arg.Int (fun x -> multiplicity := x),
+    "Spin multiplicity of the system") ;
+]
+
+let run ~out =
+  (*
+  let gc = Gc.get () in
+  Gc.set { gc with minor_heap_size=(262144 / 16) };
+  *)
+  let basis_file = 
+    match !basis_file with
+    | None -> raise (Invalid_argument "Basis set file should be specified with -b")
+    | Some x -> x
+  and nuclei_file = 
+    match !nuclei_file with
+    | None -> raise (Invalid_argument "Basis set file should be specified with -c")
+    | Some x -> x
+  and charge = !charge
+  and multiplicity = !multiplicity
+  in
+
+  let s =
+    Simulation.of_filenames ~charge ~multiplicity ~nuclei:nuclei_file basis_file 
+  in
+
+  let hf = HartreeFock.make s in
+  let mos = 
+    MOBasis.of_hartree_fock ~frozen_core:true hf 
+  in
+  let ee_ints = Lazy.force mos.MOBasis.ee_ints in
+  ERI.to_file ~filename:("mo.eri") ee_ints
+
+let () =
+  let usage_msg = "Available options:" in
+  Arg.parse speclist (fun _ -> ()) usage_msg;
+  run ~out:!out_file
+