From 2d8b0089f396ef0213d77bac46bf7ce080aed8e1 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@gmx.com>
Date: Sat, 13 Jan 2018 18:43:34 +0100
Subject: [PATCH] Fixes #223 (#226)

---
 plugins/read_integral/NEEDED_CHILDREN_MODULES |  2 +-
 .../read_integral/print_integrals_mo.irp.f    | 14 ++++----
 plugins/read_integral/read_integrals_mo.irp.f | 36 +++++++++++++++++++
 3 files changed, 43 insertions(+), 9 deletions(-)

diff --git a/plugins/read_integral/NEEDED_CHILDREN_MODULES b/plugins/read_integral/NEEDED_CHILDREN_MODULES
index e492a3ce..566762ba 100644
--- a/plugins/read_integral/NEEDED_CHILDREN_MODULES
+++ b/plugins/read_integral/NEEDED_CHILDREN_MODULES
@@ -1 +1 @@
-Integrals_Monoelec Integrals_Bielec
+Integrals_Monoelec Integrals_Bielec Hartree_Fock
diff --git a/plugins/read_integral/print_integrals_mo.irp.f b/plugins/read_integral/print_integrals_mo.irp.f
index 45745c13..2381da52 100644
--- a/plugins/read_integral/print_integrals_mo.irp.f
+++ b/plugins/read_integral/print_integrals_mo.irp.f
@@ -44,14 +44,12 @@ program print_integrals
   do l=1,mo_tot_num
    do k=1,mo_tot_num
     do j=l,mo_tot_num
-     do i=k,mo_tot_num
-       if (i>=j) then
-          double precision :: get_mo_bielec_integral
-          integral = get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
-          if (dabs(integral) > mo_integrals_threshold) then
-            write (iunit,'(4(I6,X),E25.15)') i,j,k,l, integral 
-          endif
-       end if
+     do i=max(j,k),mo_tot_num
+        double precision :: get_mo_bielec_integral
+        integral = get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
+        if (dabs(integral) > mo_integrals_threshold) then
+          write (iunit,'(4(I6,X),E25.15)') i,j,k,l, integral 
+        endif
      enddo
     enddo
    enddo
diff --git a/plugins/read_integral/read_integrals_mo.irp.f b/plugins/read_integral/read_integrals_mo.irp.f
index a2d1cb6b..c021941c 100644
--- a/plugins/read_integral/read_integrals_mo.irp.f
+++ b/plugins/read_integral/read_integrals_mo.irp.f
@@ -5,8 +5,44 @@ program read_integrals
 ! - nuclear_mo
 ! - bielec_mo
   END_DOC
+
+  integer :: iunit
+  integer :: getunitandopen
+  integer :: i,j,n
+
   PROVIDE ezfio_filename
   call ezfio_set_integrals_monoelec_disk_access_mo_one_integrals("None")
+
+  logical :: has
+  call ezfio_has_mo_basis_mo_tot_num(has)
+  if (.not.has) then
+
+    iunit = getunitandopen('nuclear_mo','r')
+    n=0
+    do 
+      read (iunit,*,end=12) i
+      n = max(n,i)
+    enddo
+    12 continue
+    close(iunit)
+    call ezfio_set_mo_basis_mo_tot_num(n)
+
+    call ezfio_has_ao_basis_ao_num(has)
+    mo_label = "None"
+    if (has) then
+      call huckel_guess
+    else
+      call ezfio_set_ao_basis_ao_num(n)
+      double precision, allocatable :: X(:,:)
+      allocate (X(n,n))
+      X = 0.d0
+      do i=1,n
+        X(i,i) = 1.d0
+      enddo
+      call ezfio_set_mo_basis_mo_coef(X)
+      call save_mos
+    endif
+  endif
   call run
 end