def get_wavefunction012(self, ss, nn, ll):
"""Returns radial wave function and its first and second derivatives.
Returns
-------
density : GridData
Grid data with the wavefunction and its first and second derivatives.
"""
if ss == 0:
formstr = "wave_{:02d}{:s}_up.dat"
else:
formstr = "wave_{:02d}{:s}_dn.dat"
wavefile = formstr.format(nn, sc.ANGMOM_TO_SHELL[ll])
wavefile = os.path.join(self._workdir, wavefile)
if not os.path.exists(wavefile):
raise sc.SkgenException("Missing wave function file " + wavefile)
fp = open(wavefile, "r")
fp.readline()
fp.readline()
ngrid = int(fp.readline())
fp.readline()
# noinspection PyNoneFunctionAssignment,PyTypeChecker
wavefunc = np.fromfile(fp, dtype=float, count=5 * ngrid, sep=" ")
wavefunc.shape = (ngrid, 5)
grid = oc.RadialGrid(wavefunc[:, 0], wavefunc[:, 1])
wfcs = wavefunc[:, 2:5]
return oc.GridData(grid, wfcs)
def get_potentials(self):
"""Returns various potential components of the atom
Returns
-------
potentials : GridData
Grid data with following potentials:
nuclear, coulomb, xc-spinup, xc-spindown.
"""
fp = open(os.path.join(self._workdir, "pot.dat"), "r")
fp.readline()
fp.readline()
ngrid = int(fp.readline())
# noinspection PyNoneFunctionAssignment,PyTypeChecker
pots = np.fromfile(fp, dtype=float, count=ngrid * 6, sep=" ")
fp.close()
pots.shape = (ngrid, 6)
grid = oc.RadialGrid(pots[:, 0], pots[:, 1])
potentials = pots[:, 2:6]
return oc.GridData(grid, potentials)
def get_density012(self):
"""Returns the radial density and its first and second derivatives.
Returns
-------
density : GridData
Grid data with the density and its first and second derivatives.
"""
fp = open(os.path.join(self._workdir, "dens.dat"), "r")
fp.readline()
fp.readline()
fp.readline()
fp.readline()
fp.readline()
ngrid = int(fp.readline())
# noinspection PyNoneFunctionAssignment,PyTypeChecker
dens = np.fromfile(fp, dtype=float, count=ngrid * 7, sep=" ")
fp.close()
dens.shape = (ngrid, 7)
grid = oc.RadialGrid(dens[:, 0], dens[:, 1])
density = dens[:, 2:5]
return oc.GridData(grid, density)