diff --git a/plugins/MRCC_Utils/mrcc_dress.irp.f b/plugins/MRCC_Utils/mrcc_dress.irp.f index c54f73fa..5747b174 100644 --- a/plugins/MRCC_Utils/mrcc_dress.irp.f +++ b/plugins/MRCC_Utils/mrcc_dress.irp.f @@ -14,54 +14,6 @@ BEGIN_PROVIDER [ integer(omp_lock_kind), psi_ref_lock, (psi_det_size) ] END_PROVIDER -! subroutine create_minilist(key_mask, fullList, miniList, idx_miniList, N_fullList, N_miniList, Nint) -! use bitmasks -! implicit none -! -! integer(bit_kind), intent(in) :: fullList(Nint, 2, N_fullList) -! integer, intent(in) :: N_fullList -! integer(bit_kind),intent(out) :: miniList(Nint, 2, N_fullList) -! integer,intent(out) :: idx_miniList(N_fullList), N_miniList -! integer, intent(in) :: Nint -! integer(bit_kind) :: key_mask(Nint, 2) -! integer :: ni, i, n_a, n_b, e_a, e_b -! -! -! n_a = 0 -! n_b = 0 -! do ni=1,nint -! n_a = n_a + popcnt(key_mask(ni,1)) -! n_b = n_b + popcnt(key_mask(ni,2)) -! end do -! -! if(n_a == 0) then -! N_miniList = N_fullList -! miniList(:,:,:) = fullList(:,:,:) -! do i=1,N_fullList -! idx_miniList(i) = i -! end do -! return -! end if -! -! N_miniList = 0 -! -! do i=1,N_fullList -! e_a = n_a -! e_b = n_b -! do ni=1,nint -! e_a -= popcnt(iand(fullList(ni, 1, i), key_mask(ni, 1))) -! e_b -= popcnt(iand(fullList(ni, 2, i), key_mask(ni, 2))) -! end do -! -! if(e_a + e_b <= 2) then -! N_miniList = N_miniList + 1 -! miniList(:,:,N_miniList) = fullList(:,:,i) -! idx_miniList(N_miniList) = i -! end if -! end do -! end subroutine - - subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref,i_generator,n_selected,det_buffer,Nint,iproc,key_mask) use bitmasks implicit none @@ -276,19 +228,6 @@ subroutine find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq if(is_connected_to(det_buffer(1,1,i), miniList, Nint, N_miniList)) then cycle end if -! do j=1,N_miniList -! nt = 0 -! do ni=1,Nint -! nt += popcnt(xor(miniList(ni,1,j), det_buffer(ni,1,i))) + popcnt(xor(miniList(ni,2,j), det_buffer(ni,2,i))) -! end do -! if(nt <= 4) then -! cycle i_loop -! end if -! end do -! if(connected_to_ref(det_buffer(1,1,i),psi_det_generators,Nint, & -! i_generator,N_det_generators) /= 0) then -! cycle i_loop -! end if ! Select determinants that are triple or quadruple excitations ! from the ref