no of points for ESP charge calculation improved

merzlab · Nov 3, 2024 · f5aa345 · f5aa345
1 parent 7cf14b3
commit f5aa345
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/src/modules/quick_molsurface_module.f90 b/src/modules/quick_molsurface_module.f90
@@ -64,7 +64,7 @@ subroutine generate_MKS_surfaces()
 
     RECORD_TIME(timer_begin%TESPsurface)
 
-    max_points = int(natom*1000/quick_method%espgrid_spacing)
+    max_points = int(natom*200/(quick_method%espgrid_spacing)**2)
 
     allocate(xyz_points(3,max_points))