Merge branch 'main' of github.com:ChrisWoodgate/BraWl

Author: ChrisWoodgate

examples/02_wang-landau_AlTiCrMo/wl_input.inp

@@ -1,7 +1,7 @@
 mc_sweeps=100
 bins=512
 num_windows=4
-bin_overlap=64
+bin_overlap=4
 tolerance=1e-6
 flatness=0.90
 wl_f=0.05

examples/02_wang-landau_AlTiCrMo/wl_vis.py

@@ -288,8 +288,7 @@ def inner_mod(a,b):
 
 	# Filter out ticks within the margin
 	x_ticks_filtered = [tick for tick in x_ticks if x_min + x_margin <= tick <= x_max - x_margin or tick == 0]
-  y_ticks_filtered = [tick for tick in y_ticks if y_min + y_margin <= tick <= y_max - y_margin or tick == 0]
-
+	y_ticks_filtered = [tick for tick in y_ticks if y_min + y_margin <= tick <= y_max - y_margin or tick == 0]
 
 	# Set the new ticks
 	#ax.set_xticks(x_ticks_filtered)

src/wang-landau.F90

@@ -564,6 +564,11 @@ subroutine sweeps(wl_logdos, mpi_wl_hist)
       else
         ! reject and reset
         call pair_swap(config, rdm1, rdm2)
+        jbin = ibin
+        if (MOD(i,INT(0.02_real64*REAL(setup_internal%n_atoms))) == 0) then
+          mpi_wl_hist(jbin - mpi_start_idx + 1) = mpi_wl_hist(jbin - mpi_start_idx + 1) + 1.0_real64
+        end if
+        wl_logdos(jbin) = wl_logdos(jbin) + wl_f
       end if
     end do