##------------------------------------------------------------------
##------------------------------------------------------------------
##------------------------------------------------------------------
## Plotting the average in a moving cube along a vector
##------------------------------------------------------------------
## cube defines the size of the cube in units of mesh points (NGX/Y/Z)
cube = [2,2,2]
## vector is the vector you wish to travel along
vector = [1,1,0]
## cube defines the origin of the line in units of mesh points (NGX/Y/Z)
origin = [0.5,0,0.5]
## magnitude defines the length of the line, in units of mesh points (NGX/Y/Z)
magnitude = 280
## IF YOU WANT TO PLOT THE POTENTIAL:
cubes_potential = pot.cuboid_average(grid_pot,cube,origin,vector,NGX,NGY,NGZ,magnitude)
abscissa = pot.vector_2_abscissa(vector,magnitude,resolution_x,resolution_y,resolution_z)
plt.plot(abscissa, cubes_potential)
plt.xlabel("$z (\AA)$")
plt.ylabel("Potential (eV)")
#plt.show()
#fp = open('ElectricPotential.dat','w')
#np.savetxt(fp,cubes_potential)
## IF YOU WANT TO PLOT THE FIELD MAGNITUDE ALSO:
## Get the gradients (of the field, if required)
grad_mag = pot.gradient_magnitude(grad_x,grad_y,grad_z)
cubes_field = pot.cuboid_average(grad_mag,cube,origin,vector,NGX,NGY,NGZ,magnitude)
abscissa = pot.vector_2_abscissa(vector,magnitude,resolution_x,resolution_y,resolution_z)
plt.plot(abscissa, cubes_field)
plt.xlabel("$z (\AA)$")
##------------------------------------------------------------------
##------------------------------------------------------------------
##------------------------------------------------------------------
## Plotting the average in a moving cube along a vector
##------------------------------------------------------------------
## cube defines the size of the cube in units of mesh points (NGX/Y/Z)
cube = [2, 2, 2]
## vector is the vector you wish to travel along
vector = [1, 1, 0]
## cube defines the origin of the line in units of mesh points (NGX/Y/Z)
origin = [0.5, 0, 0.5]
## magnitude defines the length of the line, in units of mesh points (NGX/Y/Z)
magnitude = 280
## IF YOU WANT TO PLOT THE POTENTIAL:
cubes_potential = pot.cuboid_average(grid_pot, cube, origin, vector, NGX, NGY,
NGZ, magnitude)
abscissa = pot.vector_2_abscissa(vector, magnitude, resolution_x, resolution_y,
resolution_z)
plt.plot(abscissa, cubes_potential)
plt.xlabel("$z (\AA)$")
plt.ylabel("Potential (eV)")
#plt.show()
#fp = open('ElectricPotential.dat','w')
#np.savetxt(fp,cubes_potential)
## IF YOU WANT TO PLOT THE FIELD MAGNITUDE ALSO:
## Get the gradients (of the field, if required)
grad_mag = pot.gradient_magnitude(grad_x, grad_y, grad_z)
cubes_field = pot.cuboid_average(grad_mag, cube, origin, vector, NGX, NGY, NGZ,
magnitude)
abscissa = pot.vector_2_abscissa(vector, magnitude, resolution_x, resolution_y,
