Small HF acceleration

src/BiInts/map_integrals.irp.f

@@ -36,30 +36,24 @@ subroutine bielec_integrals_index_reverse(i,j,k,l,i1)
   integer, intent(out)           :: i(8),j(8),k(8),l(8)
   integer*8, intent(in)          :: i1
   integer*8                      :: i2,i3
-  real                           :: x
   i = 0
-  x = 0.5*(sqrt(8.*real(i1)+1.)-1.)
-  i2 = ceiling(x)
-  i3 = i1 - ishft(i2*i2-i2,-1)
-
-  x = 0.5*(sqrt(8.*real(i2)+1.)-1.)
-  l(1) = ceiling(x)
+  i2   = ceiling(0.5*(sqrt(8.*real(i1)+1.)-1.))
+  l(1) = ceiling(0.5*(sqrt(8.*real(i2)+1.)-1.))
+  i3   = i1 - ishft(i2*i2-i2,-1)
+  k(1) = ceiling(0.5*(sqrt(8.*real(i3)+1.)-1.))
   j(1) = i2 - ishft(l(1)*l(1)-l(1),-1)
-
-  x = 0.5*(sqrt(8.*real(i3)+1.)-1.)
-  k(1) = ceiling(x)
   i(1) = i3 - ishft(k(1)*k(1)-k(1),-1)
 
               !ijkl
-  i(2) = k(1) !kjil
-  j(2) = j(1)
-  k(2) = i(1)
-  l(2) = l(1)
+  i(2) = i(1) !ilkj
+  j(2) = l(1)
+  k(2) = k(1)
+  l(2) = j(1)
 
-  i(3) = i(1) !ilkj
-  j(3) = l(1)
-  k(3) = k(1)
-  l(3) = j(1)
+  i(3) = k(1) !kjil
+  j(3) = j(1)
+  k(3) = i(1)
+  l(3) = l(1)
 
   i(4) = k(1) !klij
   j(4) = l(1)
@@ -71,15 +65,15 @@ subroutine bielec_integrals_index_reverse(i,j,k,l,i1)
   k(5) = l(1)
   l(5) = k(1)
 
-  i(6) = l(1) !lijk
-  j(6) = i(1)
-  k(6) = j(1)
-  l(6) = k(1)
+  i(6) = j(1) !jkli
+  j(6) = k(1)
+  k(6) = l(1)
+  l(6) = i(1)
 
-  i(7) = j(1) !jkli
-  j(7) = k(1)
-  k(7) = l(1)
-  l(7) = i(1)
+  i(7) = l(1) !lijk
+  j(7) = i(1)
+  k(7) = j(1)
+  l(7) = k(1)
 
   i(8) = l(1) !lkji
   j(8) = k(1)

src/Hartree_Fock/Fock_matrix.irp.f

@@ -151,7 +151,6 @@ END_PROVIDER
              cycle
            endif
            values(1) = ao_bielec_integral(k,l,i,j)
-!           values(1) = ao_bielec_integral(k,i,l,j)
            if (abs(values(1)) < ao_integrals_threshold) then
              cycle
            endif