Added key -> i,j,k,l function in maps

src/AOs/aos.irp.f

@@ -19,11 +19,13 @@ END_PROVIDER
  BEGIN_PROVIDER [ integer, ao_power, (ao_num_align,3) ]
 &BEGIN_PROVIDER [ double precision, ao_expo, (ao_num_align,ao_prim_num_max) ]
 &BEGIN_PROVIDER [ double precision, ao_coef, (ao_num_align,ao_prim_num_max) ]
+&BEGIN_PROVIDER [ integer, ao_l, (ao_num) ]
  implicit none
 
  BEGIN_DOC
 ! Coefficients, exponents and powers of x,y and z
 ! ao_coef(i,j) = coefficient of the jth primitive on the ith ao
+! ao_l = l value of the AO: a+b+c in x^a y^b z^c
  END_DOC
  PROVIDE ezfio_filename
 
@@ -91,8 +93,13 @@ END_PROVIDER
    ao_coef(i,j) = d(j,2)
   enddo
  enddo
+ do i=1,ao_num
+   ao_l(i) = ao_power(i,1) + ao_power(i,2) + ao_power(i,3) 
+ enddo
 END_PROVIDER
 
+
+
  BEGIN_PROVIDER [ double precision, ao_coef_transp, (ao_prim_num_max_align,ao_num) ]
 &BEGIN_PROVIDER [ double precision, ao_expo_transp, (ao_prim_num_max_align,ao_num) ]
  implicit none

src/BiInts/ao_bi_integrals.irp.f

@@ -139,8 +139,14 @@ double precision function ao_bielec_integral(i,j,k,l)
 end
 
 
-
-
+integer function ao_l4(i,j,k,l)
+  implicit none
+  BEGIN_DOC
+! Computes the product of l values of i,j,k,and l
+  END_DOC
+  integer, intent(in) :: i,j,k,l
+  ao_l4 = ao_l(i)*ao_l(j)*ao_l(k)*ao_l(l)
+end
 
 
 

src/BiInts/map_integrals.irp.f

@@ -30,6 +30,26 @@ subroutine bielec_integrals_index(i,j,k,l,i1)
   i1 = i1+ishft(i2*i2-i2,-1)
 end
 
+subroutine bielec_integrals_index_reverse(i,j,k,l,i1)
+  implicit none
+  integer, intent(out)           :: i,j,k,l
+  integer*8, intent(in)          :: i1
+  integer*8                      :: i2,i3
+  real                           :: x
+  x = 0.5*(sqrt(8.*real(i1)+1.)-1.)
+  i2 = ceiling(x)
+  i3 = i1 - ishft(i2*i2-i2,-1)
+
+  l = 0.5*(sqrt(8.*real(i2)+1.)-1.)
+  l = ceiling(x)
+  j = i2 - ishft(l*l-l,-1)
+
+  x = 0.5*(sqrt(8.*real(i3)+1.)-1.)
+  k = ceiling(x)
+  i = i3 - ishft(k*k-k,-1)
+end
+
+
 double precision function get_ao_bielec_integral(i,j,k,l,map)
   use map_module
   implicit none