diff --git a/src/Util.irp.f b/src/Util.irp.f index 3093056..25076c5 100644 --- a/src/Util.irp.f +++ b/src/Util.irp.f @@ -20,13 +20,14 @@ double precision function binom(k,n) implicit none integer, intent(in) :: k,n double precision, save :: memo(0:20,0:20) + !DEC$ ATTRIBUTES ALIGN : 32 :: memo integer, save :: ifirst double precision :: fact if (ifirst == 0) then ifirst = 1 integer :: i,j do j=0,20 - do i=0,i + do i=0,j memo(i,j) = fact(j)/(fact(i)*fact(j-i)) enddo enddo diff --git a/src/det.irp.f b/src/det.irp.f index 269b1ef..d1044f5 100644 --- a/src/det.irp.f +++ b/src/det.irp.f @@ -241,7 +241,6 @@ BEGIN_PROVIDER [ integer, two_e_density_num_max ] endif enddo - print *, two_e_density_num_max enddo enddo @@ -275,7 +274,7 @@ END_PROVIDER two_e_density_num = 0 - PROVIDE det + PROVIDE det elec_alpha_num do k=1,det_num det_k = det_coef(k) @@ -552,6 +551,7 @@ BEGIN_PROVIDER [ real, one_e_density_mo, (mo_active_num,mo_active_num,2) ] enddo real :: ckl, phase integer :: exc(4), det_exc + PROVIDE mo_closed_num elec_num_2 elec_alpha_num do k=1,det_num do l=k,det_num ckl = det_coef(k)*det_coef(l)