Fix gradients with subgroups larger than 1

cp2k · Oct 25, 2021 · 65f4561 · 65f4561
1 parent dd928c5
commit 65f4561
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/src/mp2_ri_grad_util.F b/src/mp2_ri_grad_util.F
@@ -377,7 +377,7 @@ SUBROUTINE mat_3d_to_2d(B_ia_Q, BIb_C_2D, homo, my_B_size, virtual, my_B_virtual
 
          CALL get_group_dist(gd_B_virtual, proc_receive, rec_B_virtual_start, rec_B_virtual_end, rec_B_size)
 
-         ALLOCATE (BIb_C_rec(homo, rec_B_size, my_group_L_size))
+         ALLOCATE (BIb_C_rec(homo, rec_B_size, SIZE(B_ia_Q, 3)))
          BIb_C_rec = 0.0_dp
 
          CALL mp_sendrecv(B_ia_Q, proc_send, &