From d93d28360f05a5dc0ebfea40a6b29835f21d6224 Mon Sep 17 00:00:00 2001
From: Emmanuel Giner <giner@pcal010.fkf.mpg.de>
Date: Fri, 17 Mar 2017 16:17:34 +0100
Subject: [PATCH] added track_orb.irp.f

---
 plugins/FOBOCI/track_orb.irp.f | 57 ++++++++++++++++++++++++++++++++++
 1 file changed, 57 insertions(+)
 create mode 100644 plugins/FOBOCI/track_orb.irp.f

diff --git a/plugins/FOBOCI/track_orb.irp.f b/plugins/FOBOCI/track_orb.irp.f
new file mode 100644
index 00000000..7f01fe6a
--- /dev/null
+++ b/plugins/FOBOCI/track_orb.irp.f
@@ -0,0 +1,57 @@
+ BEGIN_PROVIDER [ double precision, mo_coef_begin_iteration, (ao_num_align,mo_tot_num) ]
+   implicit none
+   BEGIN_DOC
+   ! Alpha and beta one-body density matrix that will be used for the 1h1p approach
+   END_DOC
+END_PROVIDER
+
+subroutine initialize_mo_coef_begin_iteration
+ implicit none
+ mo_coef_begin_iteration = mo_coef
+
+end
+
+subroutine reorder_active_orb
+ implicit none
+ integer :: i,j,iorb
+ integer :: k,l
+ double precision, allocatable :: accu(:)
+ integer, allocatable :: index_active_orb(:),iorder(:)
+ double precision, allocatable :: mo_coef_tmp(:,:)
+ allocate(accu(mo_tot_num),index_active_orb(n_act_orb),iorder(mo_tot_num))
+ allocate(mo_coef_tmp(ao_num_align,mo_Tot_num))
+ 
+ 
+ do i = 1, n_act_orb
+  iorb = list_act(i)
+  do j = 1, mo_tot_num
+   accu(j) = 0.d0
+   iorder(j) = j
+   do k = 1, ao_num
+    do l = 1, ao_num
+     accu(j) += mo_coef_begin_iteration(k,iorb) * mo_coef(l,j) * ao_overlap(k,l)
+    enddo
+   enddo
+   accu(j) = -dabs(accu(j))
+  enddo
+  call dsort(accu,iorder,mo_tot_num)
+  index_active_orb(i) = iorder(1) 
+ enddo
+
+ double precision :: x
+ integer :: i1,i2
+ print*, 'swapping the active MOs'
+ do j = 1, n_act_orb
+  i1 = list_act(j)
+  i2 = index_active_orb(j)
+  print*, i1,i2
+  do i=1,ao_num_align
+    x = mo_coef(i,i1)
+    mo_coef(i,i1) = mo_coef(i,i2)
+    mo_coef(i,i2) = x
+  enddo
+ enddo
+
+ deallocate(accu,index_active_orb, iorder)
+end
+