resolution_z = vector_c/NGZ grid_pot, electrons = pot.density_2_grid(vasp_pot,NGX,NGY,NGZ) ## Get the gradiens (Field), if required. ## Comment out if not required, due to compuational expense. grad_x,grad_y,grad_z = np.gradient(grid_pot[:,:,:],resolution_x,resolution_y,resolution_z) #------------------------------------------------------------------ ##------------------------------------------------------------------ ## Get the equation for the plane ## This is the section for plotting on a user defined plane; ## uncomment commands if this is the option that you want. ##------------------------------------------------------------------ ## Convert the fractional points to grid points on the density surface a = pot.numbers_2_grid(a_point,NGX,NGY,NGZ) b = pot.numbers_2_grid(b_point,NGX,NGY,NGZ) c = pot.numbers_2_grid(c_point,NGX,NGY,NGZ) plane_coeff = pot.points_2_plane(a,b,c) ## Get the gradients XY = np.multiply(grad_x,grad_y) grad_mag = np.multiply(XY,grad_z) ## Create the plane xx,yy,grd = pot.create_plotting_mesh(NGX,NGY,NGZ,plane_coeff,grad_x) ## Plot the surface plt.contour(xx,yy,grd,1) plt.show() ##------------------------------------------------------------------ ##------------------------------------------------------------------
resolution_z = vector_c / NGZ
grid_pot, electrons = pot.density_2_grid(vasp_pot, NGX, NGY, NGZ)
## Get the gradiens (Field), if required.
## Comment out if not required, due to compuational expense.
grad_x, grad_y, grad_z = np.gradient(grid_pot[:, :, :], resolution_x,
resolution_y, resolution_z)
#------------------------------------------------------------------
##------------------------------------------------------------------
## Get the equation for the plane
## This is the section for plotting on a user defined plane;
## uncomment commands if this is the option that you want.
##------------------------------------------------------------------
## Convert the fractional points to grid points on the density surface
a = pot.numbers_2_grid(a_point, NGX, NGY, NGZ)
b = pot.numbers_2_grid(b_point, NGX, NGY, NGZ)
c = pot.numbers_2_grid(c_point, NGX, NGY, NGZ)
plane_coeff = pot.points_2_plane(a, b, c)
## Get the gradients
XY = np.multiply(grad_x, grad_y)
grad_mag = np.multiply(XY, grad_z)
## Create the plane
xx, yy, grd = pot.create_plotting_mesh(NGX, NGY, NGZ, plane_coeff, grad_x)
## Plot the surface
plt.contour(xx, yy, grd, 1)
plt.show()
##------------------------------------------------------------------
##------------------------------------------------------------------
