diff --git a/src/dav_general_mat/dav_double_dress_ext_rout.irp.f b/src/dav_general_mat/dav_double_dress_ext_rout.irp.f index 4f4572fa..884fd672 100644 --- a/src/dav_general_mat/dav_double_dress_ext_rout.irp.f +++ b/src/dav_general_mat/dav_double_dress_ext_rout.irp.f @@ -207,8 +207,6 @@ subroutine dav_double_dressed(u_in,H_jj,Dress_jj,Dressing_vec,idx_dress,energies ASSERT (N_st > 0) ASSERT (N_st_diag_in >= N_st) ASSERT (sze > 0) - ASSERT (Nint > 0) - ASSERT (Nint == N_int) ! Davidson iterations ! =================== diff --git a/src/mo_two_e_ints/map_integrals.irp.f b/src/mo_two_e_ints/map_integrals.irp.f index 9f73d518..272916e3 100644 --- a/src/mo_two_e_ints/map_integrals.irp.f +++ b/src/mo_two_e_ints/map_integrals.irp.f @@ -302,21 +302,21 @@ end integer(key_kind) :: idx double precision :: tmp - icount = 1 ! Avoid division by zero - do j=1,mo_num - do i=1,j-1 - call two_e_integrals_index(i,j,j,i,idx) - !DIR$ FORCEINLINE - call map_get(mo_integrals_map,idx,tmp) - banned_excitation(i,j) = dabs(tmp) < 1.d-14 - banned_excitation(j,i) = banned_excitation(i,j) - if (banned_excitation(i,j)) icount = icount+2 - enddo - enddo - use_banned_excitation = (mo_num*mo_num) / icount <= 100 !1% - if (use_banned_excitation) then - print *, 'Using sparsity of exchange integrals' - endif +!icount = 1 ! Avoid division by zero +!do j=1,mo_num +! do i=1,j-1 +! call two_e_integrals_index(i,j,j,i,idx) +! !DIR$ FORCEINLINE +! call map_get(mo_integrals_map,idx,tmp) +! banned_excitation(i,j) = dabs(tmp) < 1.d-14 +! banned_excitation(j,i) = banned_excitation(i,j) +! if (banned_excitation(i,j)) icount = icount+2 +! enddo +!enddo +!use_banned_excitation = (mo_num*mo_num) / icount <= 100 !1% +!if (use_banned_excitation) then +! print *, 'Using sparsity of exchange integrals' +!endif END_PROVIDER