(opts, args) = parser.parse_args()
if len(args) < 6:
print usage
exit(-1)
# input cube files
Mx_cube_file = args[0]
My_cube_file = args[1]
Mz_cube_file = args[2]
# output cube files
Ax_cube_file = args[3]
Ay_cube_file = args[4]
Az_cube_file = args[5]
# load cube files with magnetic dipole density
print "load magnetic dipole density from cube files..."
atomlist, origin, axes, Mx = Cube.readCube(Mx_cube_file)
atomlist, origin, axes, My = Cube.readCube(My_cube_file)
atomlist, origin, axes, Mz = Cube.readCube(Mz_cube_file)
print "compute vector potential..."
Ax,Ay,Az = vector_potential_Poisson(atomlist, origin, axes, Mx, My, Mz,
poisson_solver=opts.solver,
conv_eps=opts.conv_eps, maxiter=opts.maxiter)
# save vector potential
Cube.writeCube(Ax_cube_file, atomlist, origin, axes, Ax)
Cube.writeCube(Ay_cube_file, atomlist, origin, axes, Ay)
Cube.writeCube(Az_cube_file, atomlist, origin, axes, Az)
print "x-,y- and z-components of vector potential saved to '%s', '%s' and '%s'" % (Ax_cube_file, Ay_cube_file, Az_cube_file)
dest="nuclear_potential",
type=int,
help=
"Should the nuclear potential be added to the electrostatic potential (0: no, 1: yes) [default: %default]",
default=1)
(opts, args) = parser.parse_args()
if len(args) < 2:
print usage
exit(-1)
rho_cube_file = args[0]
pot_cube_file = args[1]
# load cube file with electronic density
print "load density from cube file..."
atomlist, origin, axes, rho = Cube.readCube(rho_cube_file)
print "compute electrostatic potential..."
pot = electrostatic_potential_Poisson(
atomlist,
origin,
axes,
rho,
poisson_solver=opts.solver,
conv_eps=opts.conv_eps,
maxiter=opts.maxiter,
nuclear_potential=opts.nuclear_potential)
# save potential
Cube.writeCube(pot_cube_file, atomlist, origin, axes, pot)
print "electrostatic potential saved to '%s'" % pot_cube_file