wannier-developers · jryates · Feb 4, 2026 · Mar 17, 2025 · Apr 1, 2025 · Apr 2, 2025
diff --git a/docs/docs/tutorials/tutorial_34.md b/docs/docs/tutorials/tutorial_34.md
@@ -163,8 +163,8 @@ For more details on the methodology, see Ref.[@Qiao2023-pdwf].
     pw.x < graphene.nscf > nscf.out
     ```
 
-7. Run `pw.x` to generate a list of the required overlaps (written into the
-    `graphene.nnkp` file).
+7. Run `wannier90.x -pp` to generate a list of the required overlaps (written
+    into the `graphene.nnkp` file).
 
     !!! note
 

diff --git a/docs/solution_booklet/Example1.tex b/docs/solution_booklet/Example1.tex
@@ -58,7 +58,7 @@ \section{Gallium Arsenide --- MLWFs for the valence bands}
 \begin{tcolorbox}[colback=blue!10,hbox,title=Xcrysden: {\tt Tools} $\mapsto$ {\tt Data Grid}]
 {\tt 
 Degree of triCubic Spline = 3;
-Isovolume = 0.95;
+Isovalue = 0.95;
 Render +/- isovalue = yes
 }
 \end{tcolorbox}

diff --git a/docs/solution_booklet/Example8.tex b/docs/solution_booklet/Example8.tex
@@ -117,7 +117,7 @@ \subsection*{Density of states}
 	{\includegraphics[width=0.5\columnwidth]{figure/example08/convergence_dos_up_integral.pdf}}
 	\subfloat[$N_{\uparrow+\downarrow}$]
 	{\includegraphics[width=0.5\columnwidth]{figure/example08/convergence_dos_tot_integral.pdf}} 
-	\caption{Panel (a) interpolated DOS for the up-spin channel of bcc iron for different $\mathbf{k}$-mesh sizes. Panel (b) corresponding integrated DOS. The integral of the DOS is used as a convergence criterion. $N_{\uparrow+\downarrow}$ has been scaled such as the final value is equal to the total number of electrons.}\label{fig8.2}
+	\caption{Panel (a) interpolated DOS for the down-spin channel of bcc iron for different $\mathbf{k}$-mesh sizes. Panel (b) corresponding integrated DOS. The integral of the DOS is used as a convergence criterion. $N_{\uparrow+\downarrow}$ has been scaled such as the final value is equal to the total number of electrons.}\label{fig8.2}
 	\end{figure}
 \end{itemize}
 \clearpage

diff --git a/src/kmesh.F90 b/src/kmesh.F90
@@ -163,10 +163,8 @@ subroutine kmesh_get(kmesh_input, kmesh_info, print_output, kpt_latt, real_latti
           l = lmn(1, loop); m = lmn(2, loop); n = lmn(3, loop)
           !
           vkpp = kpt_cart(:, nkp) + matmul(lmn(:, loop), recip_lattice)
-          !dist = sqrt((kpt_cart(1, 1) - vkpp(1))**2 &
-          !            + (kpt_cart(2, 1) - vkpp(2))**2 + (kpt_cart(3, 1) - vkpp(3))**2)
-          dist = sqrt(vkpp(1)**2 + vkpp(2)**2 + vkpp(3)**2) !just assume a gamma-centred mesh JJ
-          !
+          dist = sqrt((kpt_cart(1, 1) - vkpp(1))**2 &
+                      + (kpt_cart(2, 1) - vkpp(2))**2 + (kpt_cart(3, 1) - vkpp(3))**2)
           if ((dist .gt. kmesh_input%tol) .and. (dist .gt. dnn0 + kmesh_input%tol)) then
             if (dist .lt. dnn1 - kmesh_input%tol) then
               dnn1 = dist  ! found a closer shell

diff --git a/src/wannier90_readwrite.F90 b/src/wannier90_readwrite.F90
@@ -683,12 +683,6 @@ subroutine w90_wannier90_readwrite_read_wannierise(settings, wann_control, num_w
                                    l_value=wann_control%use_ss_functional)
     if (allocated(error)) return
 
-    if (wann_control%use_ss_functional .and. wann_control%guiding_centres%enable) then
-      call set_error_input(error, &
-                           'Stengel-Spalding combined with guiding centres not supported yet (2Feb26)', comm)
-      return
-    endif
-
     call w90_readwrite_get_keyword(settings, 'num_guide_cycles', found, error, comm, &
                                    i_value=wann_control%guiding_centres%num_guide_cycles)
     if (allocated(error)) return

diff --git a/src/wannierise.F90 b/src/wannierise.F90
@@ -1917,7 +1917,8 @@ subroutine wann_phases(csheet, sheet, rguide, irguide, num_wann, kmesh_info, num
       do nn = 1, kmesh_info%nntot
         do loop_wann = 1, num_wann
           do j = 1, 3
-            sheet(loop_wann, nn, 1) = kmesh_info%bk(j, nn, 1)*rguide(j, loop_wann)
+            sheet(loop_wann, nn, 1) = sheet(loop_wann, nn, 1) &
+                                      + kmesh_info%bk(j, nn, 1)*rguide(j, loop_wann)
           enddo
         enddo
       enddo
@@ -2516,16 +2517,16 @@ subroutine wann_domega(csheet, sheet, rave, num_wann, kmesh_info, num_kpts, wann
 
               cdodq_loc(m, n, nkp_loc) = cdodq_loc(m, n, nkp_loc) + &
                                          kmesh_info%wb(nn)*m_matrix_loc(m, n, cnn, nkp_loc)* &
-                                         conjg(sum_mnn(n, nn))
+                                         conjg(sum_mnn(n, nn)/csheet(n, nn, 1))
               cdodq_loc(m, n, nkp_loc) = cdodq_loc(m, n, nkp_loc) - &
                                          kmesh_info%wb(nn)*conjg(m_matrix_loc(n, m, cnn2, nkp_loc))* &
-                                         conjg(sum_mnn(m, nn))
+                                         conjg(sum_mnn(m, nn)/csheet(m, nn, 1))
               cdodq_loc(m, n, nkp_loc) = cdodq_loc(m, n, nkp_loc) - &
                                          kmesh_info%wb(nn)*conjg(m_matrix_loc(n, m, cnn, nkp_loc))* &
-                                         sum_mnn(m, nn)
+                                         sum_mnn(m, nn)/csheet(m, nn, 1)
               cdodq_loc(m, n, nkp_loc) = cdodq_loc(m, n, nkp_loc) + &
                                          kmesh_info%wb(nn)*m_matrix_loc(m, n, cnn2, nkp_loc)* &
-                                         sum_mnn(n, nn)
+                                         sum_mnn(n, nn)/csheet(n, nn, 1)
             enddo
           enddo
         enddo

diff --git a/test-suite/CMakeLists.txt b/test-suite/CMakeLists.txt
@@ -131,8 +131,14 @@ add_subdirectory(tests)
 
 ## Functional tests
 set(functional_tests
-		library-mode-test-C-interface
 )
+if (WANNIER90_WITH_C) 
+	# These test requires that the C interface is built
+        # (which requires a --std=f2018 compliant compiler
+	list(APPEND functional_tests
+			library-mode-test-C-interface
+        )
+endif ()
 if (WANNIER90_MPI)
 	# These tests require MPI interface
 	list(APPEND functional_tests

diff --git a/test-suite/library-mode-test-C-interface/CMakeLists.txt b/test-suite/library-mode-test-C-interface/CMakeLists.txt
@@ -11,6 +11,10 @@ add_executable(demo wannier.cc)
 target_link_libraries(demo PRIVATE Wannier90::wannier90)
 # TODO: user should not need to set this
 set_property(TARGET demo PROPERTY LINKER_LANGUAGE Fortran)
+# workaround for ifx's particular inclination to its own main def when linking
+if (CMAKE_CXX_COMPILER_ID STREQUAL "IntelLLVM")
+  string(APPEND CMAKE_Fortran_FLAGS " -nofor-main")
+endif()
 
 enable_testing()
 # TODO: The C interface is still buggy and would segfault

diff --git a/test-suite/library-mode-test-C-interface/readme.md b/test-suite/library-mode-test-C-interface/readme.md
@@ -7,9 +7,9 @@ Other variables in the .win file are also read and used (via the call to cinput_
 
 This executable can be invoked in the test directories, taking the name of the .win as the only argument, eg:
 
-( cd ../tests/testw90_example01; ../../libv2-demo2/wannier_c.x gaas.win )
-( cd ../tests/testw90_example02; ../../libv2-demo2/wannier_c.x lead.win )
-( cd ../tests/testw90_example03; ../../libv2-demo2/wannier_c.x silicon.win )
-( cd ../tests/testw90_example04; ../../libv2-demo2/wannier_c.x copper.win )
-( cd ../tests/testw90_example05; ../../libv2-demo2/wannier_c.x diamond.win )
-( cd ../tests/testw90_example07; ../../libv2-demo2/wannier_c.x silane.win )
+(export EXE=`pwd`/wannier_c.x;  cd ../tests/testw90_example01; eval $EXE gaas.win )
+(export EXE=`pwd`/wannier_c.x; cd ../tests/testw90_example02; eval $EXE lead.win )
+(export EXE=`pwd`/wannier_c.x; cd ../tests/testw90_example03; eval $EXE silicon.win )
+(export EXE=`pwd`/wannier_c.x; cd ../tests/testw90_example04; eval $EXE copper.win )
+(export EXE=`pwd`/wannier_c.x; cd ../tests/testw90_example05; eval $EXE diamond.win )
+(export EXE=`pwd`/wannier_c.x; cd ../tests/testw90_example07; eval $EXE silane.win )
diff --git a/test-suite/tests/CMakeLists.txt b/test-suite/tests/CMakeLists.txt
@@ -1,78 +1,98 @@
 ## List tests
 set(test_names
-		checkpoint0_write
-		checkpoint1_read
-		testpostw90_boltzwann
-		testpostw90_example04_dos
-		testpostw90_example04_pdos
-		testpostw90_fe_ahc
-		testpostw90_fe_ahc_adaptandfermi
-		testpostw90_fe_dos_spin
-		testpostw90_fe_kpathcurv
-		testpostw90_fe_kpathmorbcurv
-		testpostw90_fe_kpathmorbcurv_ws
-		testpostw90_fe_kslicecurv
-		testpostw90_fe_kslicemorb
-		testpostw90_fe_kubo_Axy
-		testpostw90_fe_kubo_jdos
-		testpostw90_fe_kubo_Szz
-		testpostw90_fe_morb
-		testpostw90_fe_morbandahc
-		testpostw90_fe_spin
-		testpostw90_gaas_kdotp
-		testpostw90_gaas_sc_eta_corr
-		testpostw90_gaas_sc_xyz
-		testpostw90_gaas_sc_xyz_scphase2
-		testpostw90_gaas_sc_xyz_scphase2_ws
-		testpostw90_gaas_sc_xyz_ws
-		testpostw90_gaas_shc
-		testpostw90_pt_kpathbandsshc
-		testpostw90_pt_kpathshc
-		testpostw90_pt_ksliceshc
-		testpostw90_pt_shc
-		testpostw90_pt_shc_ryoo
-		testpostw90_si_geninterp
-		testpostw90_si_geninterp_wsdistance
-		testpostw90_te_gyrotropic
-		testpostw90_te_gyrotropic_C
-		testpostw90_te_gyrotropic_D0
-		testpostw90_te_gyrotropic_dos
-		testpostw90_te_gyrotropic_Dw
-		testpostw90_te_gyrotropic_K
-		testpostw90_te_gyrotropic_NOA
-		testw90_basic1
-		testw90_basic2
-		testw90_benzene_gamma_val
-		testw90_benzene_gamma_val_hexcell
-		testw90_benzene_gamma_valcond
-		testw90_bvec
-		testw90_cube_format
-		testw90_disentanglement_sawfs
-		testw90_example01
-		testw90_example02
-		testw90_example02_restart
-		testw90_example03
-		testw90_example03_labelinfo
-		testw90_example03_optmem
-		testw90_example04
-		testw90_example05
-		testw90_example07
-		testw90_example11_1
-		testw90_example11_2
-		testw90_example21_As_sp
-		testw90_example26
-		testw90_gaas_disentanglement_issue192
-		testw90_lavo3_dissphere
+                checkpoint0_write
+                checkpoint1_read
+#               partestw90_mpierr  # Disabled because test intended to fail
+                testpostw90_boltzwann
+                testpostw90_example04_dos
+                testpostw90_example04_pdos
+                testpostw90_fe_ahc
+                testpostw90_fe_ahc_adaptandfermi
+                testpostw90_fe_dos_spin
+                testpostw90_fe_kpathcurv
+                testpostw90_fe_kpathmorbcurv
+                testpostw90_fe_kpathmorbcurv_ws
+                testpostw90_fe_kslicecurv
+                testpostw90_fe_kslicemorb
+                testpostw90_fe_kubo_Axy
+                testpostw90_fe_kubo_jdos
+                testpostw90_fe_kubo_Szz
+                testpostw90_fe_morb
+                testpostw90_fe_morbandahc
+                testpostw90_fe_morb_transl_inv
+                testpostw90_fe_morb_transl_inv_higher
+                testpostw90_fe_spin
+                testpostw90_gaas_kdotp
+                testpostw90_gaas_sc_eta_corr
+                testpostw90_gaas_sc_xyz
+                testpostw90_gaas_sc_xyz_scphase2
+                testpostw90_gaas_sc_xyz_scphase2_ws
+                testpostw90_gaas_sc_xyz_ws
+                testpostw90_gaas_shc
+                testpostw90_pt_kpathbandsshc
+                testpostw90_pt_kpathshc
+                testpostw90_pt_ksliceshc
+                testpostw90_pt_shc
+                testpostw90_pt_shc_higher
+                testpostw90_pt_shc_ryoo
+                testpostw90_pt_shc_ryoo_transl_inv
+                testpostw90_si_geninterp
+                testpostw90_si_geninterp_wsdistance
+                testpostw90_te_gyrotropic
+                testpostw90_te_gyrotropic_C
+                testpostw90_te_gyrotropic_D0
+                testpostw90_te_gyrotropic_dos
+                testpostw90_te_gyrotropic_Dw
+                testpostw90_te_gyrotropic_K
+                testpostw90_te_gyrotropic_NOA
+                testw90_basic1
+                testw90_basic2
+                testw90_benzene_gamma_val
+                testw90_benzene_gamma_valcond
+                testw90_benzene_gamma_val_hexcell
+                testw90_bvec
+                testw90_cube_format
+                testw90_disentanglement_sawfs
+                testw90_example01
+                testw90_example02
+                testw90_example02_restart
+                testw90_example03
+                testw90_example03_bands_plot
+                testw90_example03_explicit_kpath_band_kpt
+                testw90_example03_explicit_kpath_bands_plot
+                testw90_example03_explicit_kpath_labelinfo
+                testw90_example03_labelinfo
+                testw90_example03_optmem
+                testw90_example04
+                testw90_example05
+                testw90_example07
+                testw90_example11_1
+                testw90_example11_2
+                testw90_example21_As_sp
+                testw90_example26
+                testw90_example36
+                testw90_gaas_disentanglement_issue192
+                testw90_graphene_pdwf
+                testw90_guidingcentre_selectproj
+                testw90_knbo3_higher
+                testw90_knbo3_higher_stengel_spaldin
+                testw90_lavo3_dissphere
 #		testw90_na_chain_gamma  # Dropped because flaky
-		testw90_nnkpt1
-		testw90_nnkpt2
-		testw90_nnkpt3
-		testw90_nnkpt4
-		testw90_nnkpt5
-		testw90_precond_1
-		testw90_precond_2
-		testw90_write_u_matrices
-		testw90_write_u_matrices_disent
+                testw90_nnkpt1
+                testw90_nnkpt2
+                testw90_nnkpt3
+                testw90_nnkpt4
+                testw90_nnkpt5
+                testw90_nnkpt6
+                testw90_nnkpt7
+                testw90_precond_1
+                testw90_precond_2
+                testw90_proj1
+                testw90_proj2
+                testw90_proj3
+                testw90_rmn
+                testw90_write_u_matrices
+                testw90_write_u_matrices_disent
 )
 if (Wannier90_MPI)
 	list(APPEND test_names

diff --git a/test-suite/tests/jobconfig b/test-suite/tests/jobconfig
@@ -151,11 +151,10 @@ output = knbo3.wout
 
 # Test for the wannier position matrix elements and spreads using higher-order finite difference
 # with Stengel-Spaldin Functional and guiding_centres
-# JJ disabled while guiding centre + Stengel Spalding functional reference is decided (2Feb26)
-#[testw90_knbo3_higher_stengel_spaldin/]
-#program = WANNIER90_WOUT_OK
-#inputs_args = ('knbo3.win', '')
-#output = knbo3.wout
+[testw90_knbo3_higher_stengel_spaldin/]
+program = WANNIER90_WOUT_OK
+inputs_args = ('knbo3.win', '')
+output = knbo3.wout
 
 # Test for the spin hall conductivity using higher-order finite difference
 [testpostw90_pt_shc_higher/]