optim el_nuc_el

Makefile

@@ -1,10 +1,10 @@
-IRPF90 = irpf90 --codelet factor_een:100
+IRPF90 = ~/irpf90/bin/irpf90 --codelet factor_een:100
 #FC = gfortran
 #FCFLAGS= -g -msse4.2  -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized  -fbacktrace -ffpe-trap=zero,overflow,underflow -finit-real=nan
 FC     = ifort -g
 FCFLAGS= -O2 -xHost -I .
 NINJA  = ninja
-AR     = ar
+AR     = ar crs
 RANLIB = ranlib
 
 SRC=

el_nuc_el.irp.f

@@ -6,32 +6,31 @@ BEGIN_PROVIDER [double precision, factor_een]
  integer :: i, j, alpha, p, k, l, lmax = 0
  double precision :: x, y, z, t, t_inv
  factor_een = 0.0d0
- 
+
  do alpha = 1, nnuc
     do j = 1, nelec
        do i = 1, nelec
         t_inv = 1.d0/(rescale_een_n(i, alpha) * rescale_een_n(j, alpha))
         do p = 2, ncord
-           do k = p - 1, 0, -1
+           x = 1.d0
+           do k = 0, p - 1
               if ( k == 0 ) then
                  lmax = p - k - 2
               else
                  lmax = p - k
               end if
-              x = 1.d0
               y = 1.d0
               z = 1.d0
               t = (rescale_een_n(i, alpha) * rescale_een_n(j, alpha)) ** (rshift(p - k,1))
               do l = 0, lmax
                  if ( iand(p - k - l, 1) == 0 ) then
-                    factor_een = factor_een + cord_vect(l, k, p, alpha) * x &
-                         * (y + z) * t
+                    factor_een = factor_een + cord_vect(l, k, p, alpha) * x * (y+z) * t
                     t = t * t_inv
                  end if
-                 x = x * rescale_een_e(i, j)
-                 y = y * rescale_een_n(i, alpha) 
-                 z = z * rescale_een_n(j, alpha) 
+                 y = y * rescale_een_n(i, alpha)
+                 z = z * rescale_een_n(j, alpha)
               end do
+              x = x * rescale_een_e(i, j)
            end do
         end do
        end do