From 2c5e48aa1a199c816c35e7c91e011b02a7fd2322 Mon Sep 17 00:00:00 2001
From: Pierre-Francois Loos <pierrefrancois.loos@gmail.com>
Date: Wed, 13 Mar 2019 10:42:43 +0100
Subject: [PATCH] option file for integrals

---
 src/IntPak/Compute2eInt.f90 |  6 ++----
 src/IntPak/IntPak.f90       | 38 +++++++++++++++++--------------------
 2 files changed, 19 insertions(+), 25 deletions(-)

diff --git a/src/IntPak/Compute2eInt.f90 b/src/IntPak/Compute2eInt.f90
index 1c53e46..d208f11 100644
--- a/src/IntPak/Compute2eInt.f90
+++ b/src/IntPak/Compute2eInt.f90
@@ -1,4 +1,4 @@
-subroutine Compute2eInt(debug,iType,nShell,            &
+subroutine Compute2eInt(debug,chemist_notation,iType,nShell,             &
                       ExpS,KG,DG,ExpG,                                   &
                       CenterShell,TotAngMomShell,KShell,DShell,ExpShell, &
                       np2eInt,nSigp2eInt,nc2eInt,nSigc2eInt)
@@ -12,6 +12,7 @@ subroutine Compute2eInt(debug,iType,nShell,            &
 ! Input variables
 
   logical,intent(in)            :: debug
+  logical,intent(in)            :: chemist_notation
   integer,intent(in)            :: iType,nShell
   double precision,intent(in)   :: ExpS
   integer,intent(in)            :: KG
@@ -22,7 +23,6 @@ subroutine Compute2eInt(debug,iType,nShell,            &
 
 ! Local variables
 
-  logical                       :: chemist_notation
   integer                       :: KBra(2),KKet(2)
   double precision              :: CenterBra(2,3),CenterKet(2,3)
   integer                       :: TotAngMomBra(2),TotAngMomKet(2)
@@ -47,8 +47,6 @@ subroutine Compute2eInt(debug,iType,nShell,            &
 
   integer,intent(out)           :: np2eInt,nSigp2eInt,nc2eInt,nSigc2eInt
 
-  chemist_notation = .true.
-
   np2eInt = 0
   nSigp2eInt = 0
 
diff --git a/src/IntPak/IntPak.f90 b/src/IntPak/IntPak.f90
index 88720bc..2f6d5eb 100644
--- a/src/IntPak/IntPak.f90
+++ b/src/IntPak/IntPak.f90
@@ -4,8 +4,20 @@ program IntPak
   include 'parameters.h'
 
   logical                       :: debug
-  logical                       :: doOv,doKin,doNuc,doERI,doF12,doYuk,doErf
-  logical                       :: do3eInt(n3eInt),do4eInt(n4eInt)
+  logical                       :: chemist_notation
+
+  logical                       :: doOv 
+  logical                       :: doKin
+  logical                       :: doNuc
+
+  logical                       :: doERI
+  logical                       :: doF12
+  logical                       :: doYuk
+  logical                       :: doErf
+
+  logical                       :: do3eInt(n3eInt)
+  logical                       :: do4eInt(n4eInt)
+
   integer                       :: NAtoms,NBasis,iType
   double precision              :: ExpS
   integer                       :: KG
@@ -38,28 +50,12 @@ program IntPak
   write(*,*) '********************************'
   write(*,*)
 
-! Debugger on?
+! Read options for integral calculations
 
-  debug = .false.
-!  debug = .true.
+  call read_options(debug,chemist_notation,doOv,doKin,doNuc,doERI,doF12,doYuk,doErf,do3eInt,do4eInt)
 
 ! Which integrals do you want?
 
-  doOv  = .true.
-  doKin = .true.
-  doNuc = .true.
-  doERI = .true.
-  doF12 = .false.
-  doYuk = .false.
-  doErf = .false.
-
-  do3eInt(1) = .false.
-  do3eInt(2) = .false.
-  do3eInt(3) = .false.
-
-  do4eInt(1) = .false.
-  do4eInt(2) = .false.
-  do4eInt(3) = .false.
 
 !------------------------------------------------------------------------
 ! Read input information
@@ -183,7 +179,7 @@ program IntPak
     ExpG = (/ 0d0 /)
 
     call cpu_time(start_2eInt(iType))
-    call Compute2eInt(debug,iType,nShell,              &
+    call Compute2eInt(debug,chemist_notation,iType,nShell,               &
                       ExpS,KG,DG,ExpG,                                   &
                       CenterShell,TotAngMomShell,KShell,DShell,ExpShell, &
                       np2eInt(iType),nSigp2eInt(iType),nc2eInt(iType),nSigc2eInt(iType))