Add a test case for the explicit kpath input flag

* Additional tests for band.dat and labelinfo.dat files * Test and parser for band.kpt file
wannier-developers · Oct 2, 2024 · ce98b27 · ce98b27
1 parent e72095d
commit ce98b27
Show file tree

Hide file tree

Showing 26 changed files with 15,746 additions and 29 deletions.
diff --git a/src/plot.F90 b/src/plot.F90
@@ -534,7 +534,7 @@ subroutine plot_interpolate_bands(mp_grid, real_lattice, band_plot, kpoint_path,
         if ((SUM((kpoint_path%points(:, (i - 1)*2) - &
                   kpoint_path%points(:, (i - 1)*2 + 1))**2) > 1.e-6) .or. &
             (TRIM(kpoint_path%labels((i - 1)*2)) .ne. &
-            TRIM(kpoint_path%labels((i - 1)*2 + 1)))) then
+             TRIM(kpoint_path%labels((i - 1)*2 + 1)))) then
           kpath_print_first_point(i) = .true.
         end if
       enddo
@@ -634,10 +634,12 @@ subroutine plot_interpolate_bands(mp_grid, real_lattice, band_plot, kpoint_path,
             idx_special_points(counter) = i
             label_idx_special_points(counter) = j
             xval_special_points(counter) = xval(i)
-            if (counter > 1 .and. idx_special_points(counter) == idx_special_points(counter - 1)+1) then
-              ! If the two points are consecutive, it means that the x coordinate should be the same
-              xval(i) = xval(i - 1)
-              xval_special_points(counter) = xval(i)
+            if (counter > 1) then
+              if (idx_special_points(counter) == idx_special_points(counter - 1) + 1) then
+                ! If the two points are consecutive, it means that the x coordinate should be the same
+                xval(i) = xval(i - 1)
+                xval_special_points(counter) = xval(i)
+              end if
             end if
             exit
           end if
@@ -677,7 +679,7 @@ subroutine plot_interpolate_bands(mp_grid, real_lattice, band_plot, kpoint_path,
           endif
           plot_kpoint(:, counter) = kpoint_path%points(:, 2*loop_spts - 1) + &
                                     (kpoint_path%points(:, 2*loop_spts) &
-                                    - kpoint_path%points(:, 2*loop_spts - 1))* &
+                                     - kpoint_path%points(:, 2*loop_spts - 1))* &
                                     (real(loop_i, dp)/real(kpath_pts(loop_spts), dp))
         end do
         idx_special_points(2*loop_spts) = counter
@@ -1154,11 +1156,13 @@ subroutine plot_interpolate_gnuplot(band_plot, kpoint_path, bands_num_spec_point
       ! Axis labels
       if (kpoint_path%bands_kpt_explicit) then
         do i = 1, num_spts
-          if (i > 1 .and. idx_special_points(i) .eq. idx_special_points(i - 1)+1 .and. &
-            kpoint_path%labels(label_idx_special_points(i)) .ne. kpoint_path%labels(label_idx_special_points(i-1))) then
-            ! If two different point indeces are consecutive, the label should be combined
-            glabel(i) = TRIM(kpoint_path%labels(label_idx_special_points(i - 1)))//'|'// &
-                        TRIM(kpoint_path%labels(label_idx_special_points(i)))
+          if (i > 1) then
+            if (idx_special_points(i) .eq. idx_special_points(i - 1) + 1 .and. &
+                kpoint_path%labels(label_idx_special_points(i)) .ne. kpoint_path%labels(label_idx_special_points(i - 1))) then
+              ! If two different point indeces are consecutive, the label should be combined
+              glabel(i) = TRIM(kpoint_path%labels(label_idx_special_points(i - 1)))//'|'// &
+                          TRIM(kpoint_path%labels(label_idx_special_points(i)))
+            end if
           else
             glabel(i) = TRIM(kpoint_path%labels(label_idx_special_points(i)))
           end if

diff --git a/src/readwrite.F90 b/src/readwrite.F90
@@ -488,7 +488,7 @@ subroutine w90_readwrite_read_explicit_kpath(settings, kpoint_path, ok, bands_pl
       call w90_readwrite_get_keyword_explicit_kpath(settings, kpoint_path, error, comm)
       if (allocated(error)) return
       call w90_readwrite_read_explicit_kpath_points(settings, kpoint_path%bands_kpt_frac, bohr, &
-      error, comm)
+                                                    error, comm)
       if (allocated(error)) return
     else
       ok = .false.
@@ -926,8 +926,8 @@ subroutine w90_readwrite_read_kpoints(settings, pw90_effective_model, kpt_latt,
     endif
   end subroutine w90_readwrite_read_kpoints
 
-subroutine w90_readwrite_read_explicit_kpath_points(settings, kpt_latt, bohr, &
-    error, comm)
+  subroutine w90_readwrite_read_explicit_kpath_points(settings, kpt_latt, bohr, &
+                                                      error, comm)
     use w90_error, only: w90_error_type, set_error_input, set_error_alloc, set_error_dealloc
     implicit none
 
@@ -956,28 +956,27 @@ subroutine w90_readwrite_read_explicit_kpath_points(settings, kpt_latt, bohr, &
       return
     endif
 
-
     allocate (kpt_cart(3, num_kpts), stat=ierr)
     if (ierr /= 0) then
       call set_error_alloc(error, 'Error allocating kpt_cart in w90_readwrite_read_explicit_kpath', comm)
       return
     endif
 
     call w90_readwrite_get_keyword_block(settings, 'explicit_kpath', found, num_kpts, 3, bohr, error, &
-      comm, r_value=kpt_cart)
+                                         comm, r_value=kpt_cart)
     if (allocated(error)) return
-      if (.not. found) then
-        call set_error_input(error, 'Error: Found explicit_kpath_labels but there is no explicit_kpath block', comm)
-        return
-      endif
-      kpt_latt = kpt_cart
+    if (.not. found) then
+      call set_error_input(error, 'Error: Found explicit_kpath_labels but there is no explicit_kpath block', comm)
+      return
+    endif
+    kpt_latt = kpt_cart
 
-      deallocate (kpt_cart, stat=ierr)
-      if (ierr /= 0) then
-        call set_error_dealloc(error, 'Error deallocating kpt_cart in w90_readwrite_read_explicit_kpath', comm)
-        return
-      endif
-end subroutine w90_readwrite_read_explicit_kpath_points
+    deallocate (kpt_cart, stat=ierr)
+    if (ierr /= 0) then
+      call set_error_dealloc(error, 'Error deallocating kpt_cart in w90_readwrite_read_explicit_kpath', comm)
+      return
+    endif
+  end subroutine w90_readwrite_read_explicit_kpath_points
 
   subroutine w90_readwrite_read_lattice(settings, real_lattice, bohr, error, comm)
     use w90_error, only: w90_error_type, set_error_input

diff --git a/src/wannier90_readwrite.F90 b/src/wannier90_readwrite.F90
@@ -1130,8 +1130,9 @@ subroutine w90_wannier90_readwrite_read_band_plot(settings, band_plot, num_wann,
       endif
     endif
 
-    if ((.not. has_kpath) .and. (.not. has_explicit_kpath) .and.  bands_plot) then
-      call set_error_input(error, 'A bandstructure plot has been requested but there is no kpoint_path or explicit_kpath block', comm)
+    if ((.not. has_kpath) .and. (.not. has_explicit_kpath) .and. bands_plot) then
+      call set_error_input(error, &
+                           'A bandstructure plot has been requested but there is no kpoint_path or explicit_kpath block', comm)
       return
     endif
 

diff --git a/test-suite/tests/jobconfig b/test-suite/tests/jobconfig
@@ -34,6 +34,27 @@ program = WANNIER90_BANDS_PLOT
 inputs_args = ('silicon.win', '')
 output = silicon_band.dat
 
+# Silicon, 4 valence bands + 4 conduction bands; interpolated bandstructure on the explicitly set kpath,
+# checking the labelinfo.dat file
+[testw90_example03_explicit_kpath_labelinfo]
+program = WANNIER90_LABELINFO
+inputs_args = ('silicon.win', '')
+output = silicon_band.labelinfo.dat
+
+# Silicon, 4 valence bands + 4 conduction bands; interpolated bandstructure on the explicitly set kpath,
+# checking the band.dat file
+[testw90_example03_explicit_kpath_bands_plot]
+program = WANNIER90_BANDS_PLOT
+inputs_args = ('silicon.win', '')
+output = silicon_band.dat
+
+# Silicon, 4 valence bands + 4 conduction bands; interpolated bandstructure on the explicitly set kpath,
+# checking the band.kpt file
+[testw90_example03_explicit_kpath_band_kpt]
+program = WANNIER90_BAND_KPT
+inputs_args = ('silicon.win', '')
+output = silicon_band.kpt
+
 # Copper, states around the Fermi level; Fermi surface
 [testw90_example04]
 program = WANNIER90_WOUT_OK

diff --git a/test-suite/tests/testw90_example03_explicit_kpath_band_kpt/.gitignore b/test-suite/tests/testw90_example03_explicit_kpath_band_kpt/.gitignore
@@ -0,0 +1,6 @@
+silicon_band.dat
+silicon_band.kpt
+silicon_band.labelinfo.dat
+silicon_band.gnu
+silicon.wout
+*.mmn
diff --git a/test-suite/tests/testw90_example03_explicit_kpath_band_kpt/Makefile b/test-suite/tests/testw90_example03_explicit_kpath_band_kpt/Makefile
@@ -0,0 +1,14 @@
+all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.mmn.bz2, %.mmn, $(wildcard *.mmn.bz2)) 
+
+%.chk: %.chk.fmt.bz2
+	$(eval SEEDNAME:=$(patsubst %.chk.fmt.bz2, %, $<))
+	echo $(SEEDNAME)
+	cat $< | bunzip2 - > $(SEEDNAME).chk.fmt && ../../../w90chk2chk.x -f2u $(SEEDNAME) && rm $(SEEDNAME).chk.fmt
+
+%.mmn: %.mmn.bz2
+	$(eval SEEDNAME:=$(patsubst %.mmn.bz2, %, $<))
+	echo $(SEEDNAME)
+	cat $< | bunzip2 - > $(SEEDNAME).mmn
+
+
+.PHONY: all
diff --git a/...ite/tests/testw90_example03_explicit_kpath_band_kpt/benchmark.out.default.inp=silicon.win b/...ite/tests/testw90_example03_explicit_kpath_band_kpt/benchmark.out.default.inp=silicon.win
@@ -0,0 +1,52 @@
+          51
+    0.500000    0.500000    0.500000   1.0
+    0.450000    0.450000    0.450000   1.0
+    0.400000    0.400000    0.400000   1.0
+    0.350000    0.350000    0.350000   1.0
+    0.300000    0.300000    0.300000   1.0
+    0.250000    0.250000    0.250000   1.0
+    0.200000    0.200000    0.200000   1.0
+    0.150000    0.150000    0.150000   1.0
+    0.100000    0.100000    0.100000   1.0
+    0.050000    0.050000    0.050000   1.0
+    0.000000    0.000000    0.000000   1.0
+    0.041667    0.000000    0.041667   1.0
+    0.083333    0.000000    0.083333   1.0
+    0.125000    0.000000    0.125000   1.0
+    0.166667    0.000000    0.166667   1.0
+    0.208333    0.000000    0.208333   1.0
+    0.250000    0.000000    0.250000   1.0
+    0.291667    0.000000    0.291667   1.0
+    0.333333    0.000000    0.333333   1.0
+    0.375000    0.000000    0.375000   1.0
+    0.416667    0.000000    0.416667   1.0
+    0.458333    0.000000    0.458333   1.0
+    0.500000    0.000000    0.500000   1.0
+    0.500000   -0.500000    0.000000   1.0
+    0.468750   -0.468750    0.000000   1.0
+    0.437500   -0.437500    0.000000   1.0
+    0.406250   -0.406250    0.000000   1.0
+    0.375000   -0.375000    0.000000   1.0
+    0.343750   -0.343750    0.000000   1.0
+    0.312500   -0.312500    0.000000   1.0
+    0.281250   -0.281250    0.000000   1.0
+    0.250000   -0.250000    0.000000   1.0
+    0.218750   -0.218750    0.000000   1.0
+    0.187500   -0.187500    0.000000   1.0
+    0.156250   -0.156250    0.000000   1.0
+    0.125000   -0.125000    0.000000   1.0
+    0.093750   -0.093750    0.000000   1.0
+    0.062500   -0.062500    0.000000   1.0
+    0.031250   -0.031250    0.000000   1.0
+    0.000000    0.000000    0.000000   1.0
+    0.500000    0.000000    0.500000   1.0
+    0.500000    0.050000    0.500000   1.0
+    0.500000    0.100000    0.500000   1.0
+    0.500000    0.150000    0.500000   1.0
+    0.500000    0.200000    0.500000   1.0
+    0.500000    0.250000    0.500000   1.0
+    0.500000    0.300000    0.500000   1.0
+    0.500000    0.350000    0.500000   1.0
+    0.500000    0.400000    0.500000   1.0
+    0.500000    0.450000    0.500000   1.0
+    0.500000    0.500000    0.500000   1.0