from aiida_crystal17.validation import validate_against_schema
[docs]def read_doss_contents(content):
""" read the contents of a doss.d3 input file """
lines = content.splitlines()
params = {}
assert lines[0].rstrip() == "NEWK"
params["shrink_is"] = int(lines[1].split()[0])
params["shrink_isp"] = int(lines[1].split()[1])
assert lines[2].rstrip() == "1 0"
assert lines[3].rstrip() == "DOSS"
settings = lines[4].split()
assert len(settings) >= 7
npro = int(settings[0])
params["npoints"] = int(settings[1])
band_first = int(settings[2])
band_last = int(settings[3])
iplo = int(settings[4]) # noqa: F841
params["npoly"] = int(settings[5])
npr = int(settings[6]) # noqa: F841
if band_first >= 0 and band_last >= 0:
params["band_minimum"] = band_first
params["band_maximum"] = band_last
params["band_units"] = "bands"
proj_index = 5
else:
params["band_minimum"] = float(lines[5].split()[0])
params["band_maximum"] = float(lines[5].split()[1])
params["band_units"] = "hartree"
proj_index = 6
params["atomic_projections"] = []
params["orbital_projections"] = []
for line in lines[proj_index:proj_index + npro]:
values = [int(i) for i in line.split()]
if values[0] > 0:
params["orbital_projections"].append(values[1:])
else:
params["atomic_projections"].append(values[1:])
assert lines[proj_index + npro].rstrip() == "END"
validate_against_schema(params, "doss_input.schema.json")
return params
[docs]def create_doss_content(params):
"""create the contents of a doss.d3 input file
Parameters
----------
params : dict
Returns
-------
list[str]
Notes
-----
NPRO; number of additional (to total) projected densities to calculate (<= 15)
NPT; number of uniformly spaced energy values (from bottom of band INZB to top of band IFNB)
INZB; band considered in DOS calculation
IFNB; last band considered in DOS calculation
IPLO; output type (1 = to .d25 file)
NPOL; number of Legendre polynomials used to expand DOSS (<= 25)
NPR; number of printing options to switch on
Unit of measurement: energy: hartree; DOSS: state/hartree/cell.
"""
validate_against_schema(params, "doss_input.schema.json")
lines = ["NEWK"]
if not params["shrink_isp"] >= 2 * params["shrink_is"]:
raise AssertionError(
"ISP<2*IS, low values of the ratio ISP/IS can lead to numerical instabilities.")
lines.append("{} {}".format(params["shrink_is"], params["shrink_isp"]))
lines.append("1 0")
lines.append("DOSS")
proj_atoms = []
proj_orbitals = []
if params.get("atomic_projections", None) is not None:
proj_atoms = params["atomic_projections"]
if params.get("orbital_projections", None) is not None:
proj_orbitals = params["orbital_projections"]
npro = len(proj_atoms) + len(proj_orbitals)
units = params["band_units"]
if units == "bands":
inzb = int(params["band_minimum"])
ifnb = int(params["band_maximum"])
assert inzb >= 0 and ifnb >= 0
erange = None
elif units == "hartree":
inzb = ifnb = -1
bmin = params["band_minimum"]
bmax = params["band_maximum"]
erange = "{} {}" .format(bmin, bmax)
elif units == "eV":
inzb = ifnb = -1
bmin = params["band_minimum"] / 27.21138602
bmax = params["band_maximum"] / 27.21138602
erange = "{0:.8f} {1:.8f}" .format(bmin, bmax)
else:
raise ValueError("band_units not recognised: {}".format(units))
lines.append("{npro} {npt} {inzb} {ifnb} {iplo} {npol} {npr}".format(
npro=npro,
npt=params.get("npoints", 1000),
inzb=inzb, ifnb=ifnb,
iplo=1, # output type (1=fort.25, 2=DOSS.DAT)
npol=params.get("npoly", 14),
npr=0, # number of printing options
))
if erange is not None:
lines.append(erange)
for atoms in proj_atoms:
lines.append("{} {}".format(
-1 * len(atoms), " ".join([str(a) for a in atoms])))
for orbitals in proj_orbitals:
lines.append("{} {}".format(
len(orbitals), " ".join([str(o) for o in orbitals])))
lines.append("END")
return lines