def _get_atomdata(self, atomconfig, atomcalcs):
atomdata = sc.ClassDict()
atomdata.potentials = atomcalcs.dens_result.get_potential()
atomdata.density = atomcalcs.dens_result.get_density()
atomdata.wavefuncs = self._get_standardized_compressed_wfcs(
atomconfig, atomcalcs.wave_result)
return atomdata
def _store_atomdata(self, workdir, atomdata, iatom):
atomfiles = sc.ClassDict()
atomfiles.wavefuncs = self._store_wavefuncs(workdir,
atomdata.wavefuncs, iatom)
atomfiles.potential = self._store_potentials(workdir,
atomdata.potentials,
iatom)
atomfiles.density = self._store_density(workdir, atomdata.density,
iatom)
return atomfiles
def _collect_free_atom_result(self, output):
result = sc.ClassDict()
result.etot = output.get_energy()
eigvals0 = []
occs0 = []
for nn, ll in self._atomconfig.valenceshells:
eigval = ( output.get_eigenvalue(0, nn, ll),
output.get_eigenvalue(1, nn, ll) )
eigvals0.append(eigval)
occ = ( output.get_occupation(0, nn, ll),
output.get_occupation(1, nn, ll) )
occs0.append(occ)
homo0 = output.get_homo_or_lowest_nl(0)
homo1 = output.get_homo_or_lowest_nl(1)
result.valence_eigvals = np.array(eigvals0, dtype=float)
result.valence_occs = np.array(occs0, dtype=float)
result.h**o = ( homo0, homo1 )
result.homo_eigval = ( output.get_eigenvalue(0, homo0[0], homo0[1]),
output.get_eigenvalue(1, homo1[0], homo1[1]) )
return result
def register_onecenter_calculator():
"""Returns data for calculator registration"""
calc = sc.ClassDict()
calc.settings = SlaterAtomSettings
calc.calculator = SlaterAtom
return calc