g orbitals (l=4)

[eimrek]

For some elements & basis sets, CP2K includes g orbitals (l=4). This needs to implemented here:

cp2k-spm-tools/cp2k_spm_tools/cp2k_grid_orbitals.py

Lines 324 to 372 in abe0d0e

	def _spherical_harmonic_grid(self, l, m, x_grid, y_grid, z_grid):
	"""
	Evaluates the spherical harmonics (times r^l) with some unknown normalization
	(source: Carlo's Fortran code)
	"""
	c = (2.0/np.pi)**(3.0/4.0)
	# s orbitals
	if (l, m) == (0, 0):
	return c
	# p orbitals
	elif (l, m) == (1, -1):
	return c*2.0*y_grid
	elif (l, m) == (1, 0):
	return c*2.0*z_grid
	elif (l, m) == (1, 1):
	return c*2.0*x_grid
	# d orbitals
	elif (l, m) == (2, -2):
	return c*4.0*x_grid*y_grid
	elif (l, m) == (2, -1):
	return c*4.0*y_grid*z_grid
	elif (l, m) == (2, 0):
	return c*2.0/np.sqrt(3)*(2*z_grid**2-x_grid**2-y_grid**2)
	elif (l, m) == (2, 1):
	return c*4.0*z_grid*x_grid
	elif (l, m) == (2, 2):
	return c*2.0*(x_grid**2-y_grid**2)
	# f orbitals
	elif (l, m) == (3, -3):
	return c*np.sqrt(8/3)*y_grid*(3*x_grid**2-y_grid**2)
	elif (l, m) == (3, -2):
	return c*8.0*x_grid*y_grid*z_grid
	elif (l, m) == (3, -1):
	return c*np.sqrt(8/5)*y_grid*(4*z_grid**2-x_grid**2-y_grid**2)
	elif (l, m) == (3, 0):
	return c*4.0/np.sqrt(15.0)*z_grid*(2.0*z_grid**2-3.0*x_grid**2-3.0*y_grid**2)
	elif (l, m) == (3, 1):
	return c*np.sqrt(8/5)*x_grid*(4*z_grid**2-x_grid**2-y_grid**2)
	elif (l, m) == (3, 2):
	return c*4.0*z_grid*(x_grid**2-y_grid**2)
	elif (l, m) == (3, 3):
	return c*np.sqrt(8/3)*x_grid*(x_grid**2-3.0*y_grid**2)
	print("No spherical harmonic found for l=%d, m=%d" % (l, m))
	return 0