def print_pdos(self, nlumo=-1):
"""
Activate creation of the PDOS file.
Args:
nlumo (int): Number of virtual orbitals to be added to the MO set (-1=all).
CAUTION: Setting this value to be higher than the number of states present may cause a Cholesky error.
"""
if not self.check("FORCE_EVAL/DFT/PRINT/PDOS"):
self["FORCE_EVAL"]["DFT"]["PRINT"].insert(PDOS(nlumo=nlumo))
def print_ldos(self, nlumo=-1):
"""
Activate the printing of LDOS files, printing one for each atom kind by default
Args:
nlumo (int): Number of virtual orbitals to be added to the MO set (-1=all).
CAUTION: Setting this value to be higher than the number of states present may cause a Cholesky error.
"""
if not self.check("FORCE_EVAL/DFT/PRINT/PDOS"):
self["FORCE_EVAL"]["DFT"]["PRINT"].insert(PDOS(nlumo=nlumo))
for i in range(self.structure.num_sites):
self["FORCE_EVAL"]["DFT"]["PRINT"]["PDOS"].insert(LDOS(i + 1, alias=f"LDOS {i + 1}", verbose=False))