# This section should not be altered
#------------------------------------------------------------------
#vasp_pot, NGX, NGY, NGZ, Lattice = pot.read_vasp_density(input_file)
#vector_a,vector_b,vector_c,av,bv,cv = pot.matrix_2_abc(Lattice)
#resolution_x = vector_a/NGX
#resolution_y = vector_b/NGY
#resolution_z = vector_c/NGZ
#grid_pot, electrons = pot.density_2_grid(vasp_pot,NGX,NGY,NGZ)
potential, atoms = ase.io.cube.read_cube(input_file, read_data=True)
vector_a = np.linalg.norm(atoms.cell[1])
vector_b = np.linalg.norm(atoms.cell[1])
vector_c = np.linalg.norm(atoms.cell[2])
NGX = len(potential)
NGY = len(potential[0])
NGZ = len(potential[0][0])
resolution_x = vector_a / NGX
resolution_y = vector_b / NGY
resolution_z = vector_c / NGZ
print NGX, NGY, NGZ
#------------------------------------------------------------------
## POTENTIAL
planar = pot.planar_average(potential, NGX, NGY, NGZ)
## MACROSCOPIC AVERAGE
macro = pot.macroscopic_average(planar, lattice_vector, resolution_z)
plt.plot(planar)
plt.plot(macro)
plt.savefig('Planar.eps')
#plt.show()
np.savetxt(output_file, planar)
##------------------------------------------------------------------
# This section should not be altered
#------------------------------------------------------------------
# SLAB
vasp_pot, NGX, NGY, NGZ, Lattice = pot.read_vasp_density('CHGCAR.Slab')
mag_a,mag_b,mag_c,vec_a,vec_b,vec_c = pot.matrix_2_abc(Lattice)
resolution_x = mag_a/NGX
resolution_y = mag_b/NGY
resolution_z = mag_c/NGZ
Volume = pot.get_volume(vec_a,vec_b,vec_c)
grid_pot_slab, electrons_slab = pot.density_2_grid(vasp_pot,NGX,NGY,NGZ,True,Volume)
# Save the lattce vectors for use later
Vector_A = [vec_a,vec_b,vec_c]
#----------------------------------------------------------------------------------
# CONVERT TO PLANAR DENSITIES
#----------------------------------------------------------------------------------
planar_slab = pot.planar_average(grid_pot_slab,NGX,NGY,NGZ)
# BULK
vasp_pot, NGX, NGY, NGZ, Lattice = pot.read_vasp_density('CHGCAR.Bulk')
mag_a,mag_b,mag_c,vec_a,vec_b,vec_c = pot.matrix_2_abc(Lattice)
resolution_x = mag_a/NGX
resolution_y = mag_b/NGY
resolution_z = mag_c/NGZ
# Save the lattce vectors for use later
Vector_B = [vec_a,vec_b,vec_c]
Volume = pot.get_volume(vec_a,vec_b,vec_c)
#----------------------------------------------------------------------------------
# CONVERT TO PLANAR DENSITIES
#----------------------------------------------------------------------------------
grid_pot_bulk, electrons_bulk = pot.density_2_grid(vasp_pot,NGX,NGY,NGZ,True,Volume)
planar_bulk = pot.planar_average(grid_pot_bulk,NGX,NGY,NGZ)
#----------------------------------------------------------------------------------
import NewPotentialModule as pot
import math
import numpy as np
import matplotlib.pyplot as plt
input_file = 'LOCPOT'
lattice_vector = 4.75
output_file = 'planar.dat'
# No need to alter anything after here
#------------------------------------------------------------------
# Get the potential
# This section should not be altered
#------------------------------------------------------------------
vasp_pot, NGX, NGY, NGZ, Lattice = pot.read_vasp_density(input_file)
vector_a,vector_b,vector_c,av,bv,cv = pot.matrix_2_abc(Lattice)
resolution_x = vector_a/NGX
resolution_y = vector_b/NGY
resolution_z = vector_c/NGZ
grid_pot, electrons = pot.density_2_grid(vasp_pot,NGX,NGY,NGZ)
#------------------------------------------------------------------
## POTENTIAL
planar = pot.planar_average(grid_pot,NGX,NGY,NGZ)
## MACROSCOPIC AVERAGE
macro = pot.macroscopic_average(planar,lattice_vector,resolution_z)
plt.plot(planar)
plt.plot(macro)
plt.savefig('Planar.eps')
plt.show()
np.savetxt(output_file,planar)
##------------------------------------------------------------------
import NewPotentialModule as pot
import math
import numpy as np
import matplotlib.pyplot as plt
input_file = 'LOCPOT'
lattice_vector = 4.75
output_file = 'planar.dat'
# No need to alter anything after here
#------------------------------------------------------------------
# Get the potential
# This section should not be altered
#------------------------------------------------------------------
vasp_pot, NGX, NGY, NGZ, Lattice = pot.read_vasp_density(input_file)
vector_a, vector_b, vector_c, av, bv, cv = pot.matrix_2_abc(Lattice)
resolution_x = vector_a / NGX
resolution_y = vector_b / NGY
resolution_z = vector_c / NGZ
grid_pot, electrons = pot.density_2_grid(vasp_pot, NGX, NGY, NGZ)
#------------------------------------------------------------------
## POTENTIAL
planar = pot.planar_average(grid_pot, NGX, NGY, NGZ)
## MACROSCOPIC AVERAGE
macro = pot.macroscopic_average(planar, lattice_vector, resolution_z)
plt.plot(planar)
plt.plot(macro)
plt.savefig('Planar.eps')
plt.show()
np.savetxt(output_file, planar)
##------------------------------------------------------------------
# This section should not be altered
#------------------------------------------------------------------
#vasp_pot, NGX, NGY, NGZ, Lattice = pot.read_vasp_density(input_file)
#vector_a,vector_b,vector_c,av,bv,cv = pot.matrix_2_abc(Lattice)
#resolution_x = vector_a/NGX
#resolution_y = vector_b/NGY
#resolution_z = vector_c/NGZ
#grid_pot, electrons = pot.density_2_grid(vasp_pot,NGX,NGY,NGZ)
potential, atoms = ase.io.cube.read_cube(input_file,read_data=True)
vector_a = np.linalg.norm(atoms.cell[1])
vector_b = np.linalg.norm(atoms.cell[1])
vector_c = np.linalg.norm(atoms.cell[2])
NGX = len(potential)
NGY = len(potential[0])
NGZ = len(potential[0][0])
resolution_x = vector_a/NGX
resolution_y = vector_b/NGY
resolution_z = vector_c/NGZ
print NGX,NGY,NGZ
#------------------------------------------------------------------
## POTENTIAL
planar = pot.planar_average(potential,NGX,NGY,NGZ)
## MACROSCOPIC AVERAGE
macro = pot.macroscopic_average(planar,lattice_vector,resolution_z)
plt.plot(planar)
plt.plot(macro)
plt.savefig('Planar.eps')
#plt.show()
np.savetxt(output_file,planar)
##------------------------------------------------------------------
