diff --git a/src/BiInts/map_integrals.irp.f b/src/BiInts/map_integrals.irp.f index dc650294..21b91190 100644 --- a/src/BiInts/map_integrals.irp.f +++ b/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) diff --git a/src/Hartree_Fock/Fock_matrix.irp.f b/src/Hartree_Fock/Fock_matrix.irp.f index a1553ebd..cd6e90c3 100644 --- a/src/Hartree_Fock/Fock_matrix.irp.f +++ b/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