From 1c50739c988b83a3d24f17c718e4661350a7c7f0 Mon Sep 17 00:00:00 2001
From: Pierre-Francois Loos <pierrefrancois.loos@gmail.com>
Date: Thu, 8 Oct 2020 11:52:49 +0200
Subject: [PATCH] Add quack-input.ml

---
 qcaml-tools/Makefile       | 23 ++++++++++++
 qcaml-tools/dune           | 10 ++++++
 qcaml-tools/dune-project   | 22 ++++++++++++
 qcaml-tools/quack_input.ml | 72 ++++++++++++++++++++++++++++++++++++++
 4 files changed, 127 insertions(+)
 create mode 100644 qcaml-tools/Makefile
 create mode 100644 qcaml-tools/dune
 create mode 100644 qcaml-tools/dune-project
 create mode 100644 qcaml-tools/quack_input.ml

diff --git a/qcaml-tools/Makefile b/qcaml-tools/Makefile
new file mode 100644
index 0000000..7c537b9
--- /dev/null
+++ b/qcaml-tools/Makefile
@@ -0,0 +1,23 @@
+# Frontend to dune.
+.NOTPARALLEL:
+
+TARGETS=quack_input \
+        quack_integrals
+
+.PHONY: default build install uninstall test clean                                            
+
+%.exe: build
+	dune build $@
+
+$(TARGETS): $(patsubst %, %.exe, $(TARGETS))
+	for i in $* ; do ln _build/default/$$i $${i%.exe} ; done
+
+default: $(TARGETS)
+
+build:
+	dune build
+
+clean:
+	dune clean
+
+
diff --git a/qcaml-tools/dune b/qcaml-tools/dune
new file mode 100644
index 0000000..7bc46c7
--- /dev/null
+++ b/qcaml-tools/dune
@@ -0,0 +1,10 @@
+(executables
+ (names
+    quack_input
+    quack_integrals
+ )
+ (libraries
+     qcaml
+ )
+)
+
diff --git a/qcaml-tools/dune-project b/qcaml-tools/dune-project
new file mode 100644
index 0000000..e086792
--- /dev/null
+++ b/qcaml-tools/dune-project
@@ -0,0 +1,22 @@
+(lang dune 1.10)
+(name quack-qcaml)
+(maintainers
+  "Anthony Scemama <scemama@irsamc.ups-tlse.fr>"
+)
+(authors
+  "Anthony Scemama <scemama@irsamc.ups-tlse.fr>"
+)
+(package
+  (name quack-qcaml)
+  (synopsis "Quack toold using QCaml")
+  (depends
+    (ocaml (>= 4.10))
+    (dune  (>= 1.10))
+    qcaml
+  )
+)
+
+
+
+
+
diff --git a/qcaml-tools/quack_input.ml b/qcaml-tools/quack_input.ml
new file mode 100644
index 0000000..bc320be
--- /dev/null
+++ b/qcaml-tools/quack_input.ml
@@ -0,0 +1,72 @@
+let basis_file       : string option ref = ref None
+let nuclei_file      : string option ref = ref None
+let charge           : int    option ref = ref None
+let multiplicity     : int    option ref = ref None
+
+
+let speclist = [
+  ( "-b" , Arg.String (fun x -> basis_file := Some x),
+    "File containing the atomic basis set") ;
+  ( "-c" , Arg.Int    (fun x -> charge := Some x),
+    "Total charge of the system") ;
+  ( "-m" , Arg.Int    (fun x -> multiplicity := Some x),
+    "Multiplicity of the system") ;
+  ( "-x" , Arg.String (fun x -> nuclei_file := Some x),
+    "File containing the nuclear coordinates") ;
+]
+
+let run () =
+  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 "Coordinate file should be specified with -x")
+    | Some x -> x
+  in
+
+  let nuclei = 
+    Qcaml.Nuclei.of_xyz_file nuclei_file
+  in
+
+  let basis = 
+    QCaml.Gaussian_basis.of_nuclei_and_basis_filename  nuclei  basis_file
+    |> QCaml.Gaussian_basis.general_basis
+  in
+
+  (* Print basis *)
+  Format.printf "%a" QCaml.Gaussian_basis.pp basis;
+  ()
+(*
+  List.map (fun (element, shell) ->
+    Simulation.of_filenames ?range_separation ?charge ?multiplicity
+      ~nuclei:nuclei_file basis_file
+  in
+
+  print_endline @@ Nuclei.to_string @@ Simulation.nuclei s;
+  print_endline "Nuclear repulsion : ";
+  print_float @@ Simulation.nuclear_repulsion s; print_newline ();
+  print_endline @@ Basis.to_string  @@ Simulation.basis s;
+
+  let ao_basis = Simulation.ao_basis s in
+  let overlap  = AOBasis.overlap  ao_basis in
+  let eN_ints  = AOBasis.eN_ints  ao_basis in
+  let kin_ints = AOBasis.kin_ints ao_basis in
+  let ee_ints  = AOBasis.ee_ints  ao_basis in
+  Overlap.to_file ~filename:("Ov.dat") overlap;
+  NucInt.to_file ~filename:("Nuc.dat") eN_ints;
+  KinInt.to_file ~filename:("Kin.dat") kin_ints;
+  ERI.to_file    ~filename:("ERI.dat") ee_ints;
+  match range_separation with
+  | Some _mu ->
+      ERI_lr.to_file ~filename:("ERI_lr.dat") (AOBasis.ee_lr_ints ao_basis)
+  | None -> ()
+*)
+
+let () =
+  let usage_msg = "Available options:" in
+  Arg.parse speclist (fun _ -> ()) usage_msg;
+  run ()
+
+