Merge branch 'develop' into develop

src/disentangle.F90

@@ -533,7 +533,7 @@ subroutine internal_find_u_gamma()
 
       u_opt_r(:, :) = real(u_matrix_opt(1:ndimwin(1), 1:num_wann, 1), dp)
 
-      a_matrix_r(:, :) = real(a_matrix(:, :, 1), kind=dp)
+      a_matrix_r(:, :) = real(a_matrix(1:ndimwin(1), 1:num_wann, 1), kind=dp)
 
       call dgemm('T', 'N', num_wann, num_wann, ndimwin(1), 1.0_dp, &
                  u_opt_r, ndimwin(1), a_matrix_r, ndimwin(1), &

src/wannierise.F90

@@ -1492,7 +1492,7 @@ subroutine wann_phases(csheet, sheet, rguide, irguide, m_w)
     !===================================================================
     use w90_constants, only: eps6
     use w90_parameters, only: num_wann, nntot, neigh, &
-      nnh, bk, bka, num_kpts, timing_level
+      nnh, bk, bka, num_kpts, timing_level, m_matrix, gamma_only
     use w90_io, only: io_stopwatch
     use w90_utility, only: utility_inv3
 
@@ -1529,14 +1529,25 @@ subroutine wann_phases(csheet, sheet, rguide, irguide, m_w)
 
       if (.not. present(m_w)) then
         ! get average phase for each unique bk direction
-        do na = 1, nnh
-          csum(na) = cmplx_0
-          do nkp_loc = 1, counts(my_node_id)
-            nkp = nkp_loc + displs(my_node_id)
-            nn = neigh(nkp, na)
-            csum(na) = csum(na) + m_matrix_loc(loop_wann, loop_wann, nn, nkp_loc)
+        if (gamma_only) then
+          do na = 1, nnh
+            csum(na) = cmplx_0
+            do nkp_loc = 1, counts(my_node_id)
+              nkp = nkp_loc + displs(my_node_id)
+              nn = neigh(nkp, na)
+              csum(na) = csum(na) + m_matrix(loop_wann, loop_wann, nn, nkp_loc)
+            enddo
           enddo
-        enddo
+        else
+          do na = 1, nnh
+            csum(na) = cmplx_0
+            do nkp_loc = 1, counts(my_node_id)
+              nkp = nkp_loc + displs(my_node_id)
+              nn = neigh(nkp, na)
+              csum(na) = csum(na) + m_matrix_loc(loop_wann, loop_wann, nn, nkp_loc)
+            enddo
+          enddo
+        endif
 
       else
 
@@ -2785,7 +2796,7 @@ subroutine wann_main_gamma
     ! Set up the MPI arrays for a serial run.
     allocate (counts(0:0), displs(0:0), stat=ierr)
     if (ierr /= 0) call io_error('Error in allocating counts and displs in wann_main_gamma')
-    counts(0) = 0; displs(0) = 0
+    counts(0) = 1; displs(0) = 0
 
     ! store original U before rotating
 !~    ! phase factor ph_g is applied to u_matrix

test-suite/tests/jobconfig

@@ -48,6 +48,14 @@ output = silane.wout
 # This is a gamma-only test, can only run in serial
 max_nprocs = 0
 
+# Silane, valence states, Gamma only
+[testw90_na_chain_gamma/]
+program = WANNIER90_WOUT_OK
+inputs_args = ('Na_chain.win', '')
+output = Na_chain.wout
+# This is a gamma-only test, can only run in serial
+max_nprocs = 0
+
 # Silicon, valence states
 [testw90_example11_1/]
 program = WANNIER90_WOUT_OK

test-suite/tests/testw90_na_chain_gamma/Na_chain.eig

@@ -0,0 +1,30 @@
+    1    1   -3.755340246893
+    2    1   -3.587440095753
+    3    1   -3.587437057123
+    4    1   -3.085820693883
+    5    1   -3.085818307589
+    6    1   -2.258938687000
+    7    1   -2.258937573115
+    8    1   -1.147125405714
+    9    1   -1.147125395633
+   10    1   -1.139197987849
+   11    1   -1.139196797182
+   12    1   -0.980024716382
+   13    1   -0.980024692168
+   14    1   -0.980022347534
+   15    1   -0.980022331700
+   16    1   -0.478728095813
+   17    1   -0.478728074503
+   18    1   -0.478726693846
+   19    1   -0.478726682987
+   20    1   -0.164089176783
+   21    1   -0.149392420456
+   22    1    0.001635735705
+   23    1    0.001637004270
+   24    1    0.356717880921
+   25    1    0.356717890887
+   26    1    0.356718118354
+   27    1    0.356718134778
+   28    1    0.361336685258
+   29    1    0.496968900465
+   30    1    0.496978660842