From b43bc904984452e761bfa4be2d40852edb5eab2d Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@users.sourceforge.net>
Date: Fri, 1 Jun 2012 00:19:08 +0200
Subject: [PATCH] Optimizations

---
 src/eplf_function.irp.f | 36 +++++++++++++++++++++++++++---------
 1 file changed, 27 insertions(+), 9 deletions(-)

diff --git a/src/eplf_function.irp.f b/src/eplf_function.irp.f
index c8125ef..cf9649a 100644
--- a/src/eplf_function.irp.f
+++ b/src/eplf_function.irp.f
@@ -56,11 +56,8 @@ BEGIN_PROVIDER [ double precision, mo_eplf_integral_matrix, (mo_num,mo_num) ]
  END_DOC
  integer :: i, j, k, l, kmo, kao
  double precision :: t, moki
- do i=1,mo_num
-  do j=i,mo_num
-    mo_eplf_integral_matrix(j,i) = 0.d0
-  enddo
- enddo
+ !DEC$ VECTOR ALIGNED
+ mo_eplf_integral_matrix = 0.d0
 
  do k=1,ao_num
   do kmo=1,mo_coef_transp_non_zero_idx(0,k)
@@ -77,8 +74,30 @@ BEGIN_PROVIDER [ double precision, mo_eplf_integral_matrix, (mo_num,mo_num) ]
 
  enddo
 
- do i=1,mo_num
-  do j=i+1,mo_num
+!do j=1,mo_num
+! do i=1,j-1
+!   mo_eplf_integral_matrix(i,j) = mo_eplf_integral_matrix(j,i)
+! enddo
+!enddo
+
+ moki = mo_num - mod(mo_num,4)
+ do j=1,moki,4
+  do i=1,j-1
+    mo_eplf_integral_matrix(i,j  ) = mo_eplf_integral_matrix(j  ,i)
+    mo_eplf_integral_matrix(i,j+1) = mo_eplf_integral_matrix(j+1,i)
+    mo_eplf_integral_matrix(i,j+2) = mo_eplf_integral_matrix(j+2,i)
+    mo_eplf_integral_matrix(i,j+3) = mo_eplf_integral_matrix(j+3,i)
+  enddo
+  mo_eplf_integral_matrix(j  ,j+1) = mo_eplf_integral_matrix(j+1,j)
+  mo_eplf_integral_matrix(j  ,j+2) = mo_eplf_integral_matrix(j+2,j)
+  mo_eplf_integral_matrix(j  ,j+3) = mo_eplf_integral_matrix(j+3,j)
+  mo_eplf_integral_matrix(j+1,j+2) = mo_eplf_integral_matrix(j+2,j+1)
+  mo_eplf_integral_matrix(j+1,j+3) = mo_eplf_integral_matrix(j+3,j+1)
+  mo_eplf_integral_matrix(j+2,j+3) = mo_eplf_integral_matrix(j+3,j+2)
+ enddo
+
+ do j=moki+1,mo_num
+  do i=1,j-1
     mo_eplf_integral_matrix(i,j) = mo_eplf_integral_matrix(j,i)
   enddo
  enddo
@@ -332,7 +351,6 @@ double precision function ao_eplf_integral(i,j,gmma,center)
  integer :: p,q,k
  double precision :: integral
  double precision :: ao_eplf_integral_primitive_oneD
- double precision :: buffer(100)
 
 
  ASSERT(i>0)
@@ -399,7 +417,7 @@ double precision function mo_eplf_integral(i,j)
      if (mo_coef(k,i) /= 0.) then
        do l=1,ao_num
         mo_eplf_integral +=  &
-          mo_coef(k,i)*mo_coef(l,j)*ao_eplf_integral_matrix(k,l)
+          mo_coef(k,i)*mo_coef(l,j)*ao_eplf_integral_matrix(l,k)
        enddo
      endif
    enddo