def _extract_results_if_not_present(myinput, resultdir):
resultshelf = os.path.join(resultdir, ssc.DENSCOMP_RESULT_FILE)
if sc.shelf_exists(resultshelf):
return
calculator = AtomCompressionResult(myinput.calculator)
output = calculator.get_output(resultdir)
result = {
'potentials': output.get_potentials(),
'density': output.get_density012()
}
sc.store_as_shelf(resultshelf, result)
def _extract_results_if_not_present(myinput, shells, resultdir):
resultshelf = os.path.join(resultdir, ssc.WAVECOMP_RESULT_FILE)
if sc.shelf_exists(resultshelf):
return
calculator = AtomCompressionResult(myinput.calculator)
output = calculator.get_output(resultdir)
resultdict = {}
for nn, ll in shells:
# Needs name as shelf allows only strings as keys
shellname = sc.shell_ind_to_name(nn, ll)
resultdict[shellname] = output.get_wavefunction012(0, nn, ll)
sc.store_as_shelf(resultshelf, resultdict)
def _convert_results(self, res_spinavg, res_spin, hubbus, spinws):
results = {
"eigenvalues": res_spinavg.valence_eigvals[:, 0],
"occupations": 2.0 * res_spinavg.valence_occs[:, 0],
"h**o": np.array(res_spinavg.h**o, dtype=int),
}
if res_spin is not None:
results["spinpol_energy"] = res_spin.etot - res_spinavg.etot
else:
results["spinpol_energy"] = 0.0
results["hubbardu"] = hubbus
results["spinw"] = spinws
sc.store_as_shelf(os.path.join(self._workdir, ssc.ATOM_RESULT_FILE),
results)
def _extract_results_if_not_present(myinput, occshells, resultdir):
resultshelf = os.path.join(resultdir, ssc.DENSCOMP_RESULT_FILE)
if sc.shelf_exists(resultshelf):
return
calculator = AtomCompressionResult(myinput.calculator)
output = calculator.get_output(resultdir)
result = {
'potentials': output.get_potentials(),
'density': output.get_density012()
}
for qn, _ in occshells:
nn = qn[0]
ll = qn[1]
# needs name as shelf allows only strings as keys
shellname = sc.shell_ind_to_name(nn, ll)
result[shellname] = output.get_wavefunction012(0, nn, ll)
sc.store_as_shelf(resultshelf, result)
def _store_results(result, workdir):
result_file = os.path.join(workdir, ssc.TWOCNT_RESULT_FILE)
sc.store_as_shelf(result_file, hamiltonian=result.get_hamiltonian(),
overlap=result.get_overlap())
