def _get_dos(self):
"""Return a doscar array node wrapped in a dictionary."""
vrp = self._parsers['vasprun.xml']
dcp = self._parsers['DOSCAR']
if not vrp or not dcp:
return {'dos': None}
dosnode = DataFactory('array')()
# vrp.pdos is a numpy array, and thus not directly bool-convertible
if vrp.pdos.size > 0:
pdos = vrp.pdos.copy()
for i, name in enumerate(vrp.pdos.dtype.names[1:]):
num_spins = vrp.pdos.shape[1]
# ~ pdos[name] = dcp[:, :, i+1:i+1+ns].transpose(0,2,1)
cur = dcp.pdos[:, :,
i + 1:i + 1 + num_spins].transpose(0, 2, 1)
cond = vrp.pdos[name] < 0.1
pdos[name] = np.where(cond, cur, vrp.pdos[name])
dosnode.set_array('pdos', pdos)
num_spins = 1
if dcp.tdos.shape[1] == 5:
num_spins = 2
tdos = vrp.tdos[:num_spins, :].copy()
for i, name in enumerate(vrp.tdos.dtype.names[1:]):
cur = dcp.tdos[:, i + 1:i + 1 + num_spins].transpose()
cond = vrp.tdos[:num_spins, :][name] < 0.1
tdos[name] = np.where(cond, cur, vrp.tdos[:num_spins, :][name])
dosnode.set_array('tdos', tdos)
return {'dos': dosnode}
def get_dos_node(self, vrp, dcp):
'''
takes VasprunParser and DosParser objects
and returns a doscar array node
'''
if not vrp or not dcp:
return None
dosnode = DataFactory('array')()
if len(vrp.pdos):
pdos = vrp.pdos.copy()
for i, name in enumerate(vrp.pdos.dtype.names[1:]):
ns = vrp.pdos.shape[1]
# ~ pdos[name] = dcp[:, :, i+1:i+1+ns].transpose(0,2,1)
cur = dcp.pdos[:, :, i + 1:i + 1 + ns].transpose(0, 2, 1)
cond = vrp.pdos[name] < 0.1
pdos[name] = np.where(cond, cur, vrp.pdos[name])
dosnode.set_array('pdos', pdos)
ns = 1
if dcp.tdos.shape[1] == 5:
ns = 2
tdos = vrp.tdos[:ns, :].copy()
for i, name in enumerate(vrp.tdos.dtype.names[1:]):
cur = dcp.tdos[:, i + 1:i + 1 + ns].transpose()
cond = vrp.tdos[:ns, :][name] < 0.1
tdos[name] = np.where(cond, cur, vrp.tdos[:ns, :][name])
dosnode.set_array('tdos', tdos)
return dosnode
