From 7b9bb6aca60f999cdf9d01b18e1162a5c85fc461 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Fri, 8 May 2020 01:16:55 +0200
Subject: [PATCH] F12 with modifiable parameters

---
 Basis/F12.ml   |  9 ++++++---
 run_fci_f12.ml | 10 +---------
 2 files changed, 7 insertions(+), 12 deletions(-)

diff --git a/Basis/F12.ml b/Basis/F12.ml
index 0de8916..03c1b69 100644
--- a/Basis/F12.ml
+++ b/Basis/F12.ml
@@ -9,10 +9,13 @@ module T = struct
 
   let name = "F12"
 
-  let f12_factor = F12factor.gaussian_geminal 1.0
-
   let class_of_contracted_shell_pair_couple ~basis shell_pair_couple = 
-    let g = f12_factor.F12factor.gaussian in
+    let f12 =
+      match Basis.f12 basis with
+      | Some f12 -> f12
+      | None -> invalid_arg "f12 factor should not be None"
+    in 
+    let g = f12.F12factor.gaussian in
     F12RR.contracted_class_shell_pair_couple ~basis 
       g.GaussianOperator.expo_g_inv
       g.GaussianOperator.coef_g
diff --git a/run_fci_f12.ml b/run_fci_f12.ml
index 0653f6a..0088307 100644
--- a/run_fci_f12.ml
+++ b/run_fci_f12.ml
@@ -30,11 +30,9 @@ let () =
           arg=Without_arg ;
           doc="Freeze core MOs. Default is false."; } ;
 
-(*
         { short='e' ; long="expo" ; opt=Optional;
           arg=With_arg "<float>";
           doc="Exponent of the Gaussian geminal"; } ;
-*)
 
         { short='s' ; long="state" ; opt=Optional;
           arg=With_arg "<int>";
@@ -58,13 +56,12 @@ let () =
     | None   -> 0
   in
 
-(*
+
   let expo = 
     match Command_line.get "expo" with
     | Some x -> float_of_string x
     | None   -> 1.0
   in
-*)
 
   let state =
     match Command_line.get "state" with
@@ -83,14 +80,9 @@ let () =
     else Printing.ppf_dev_null
   in
 
-(*
   let f12 =
     F12factor.gaussian_geminal expo
   in
-*)
-  let f12 =
-    F12factor.gaussian_geminal 1.0
-  in
 
   let simulation =
     Simulation.of_filenames ~f12 ~charge ~multiplicity ~nuclei:nuclei_file basis_file