def test():
from tempfile import mkdtemp
from shutil import rmtree
from os.path import join
from numpy import mean, abs, sum
from pylada.dftcrystal import Crystal, Functional, Shell
from pylada.dftcrystal.properties.emass import effective_mass
from pylada import default_comm
functional = Functional()
functional.basis["Si"] = [
Shell(
"s",
a0=[16120.0, 0.001959],
a1=[2426.0, 0.01493],
a2=[553.9, 0.07285],
a3=[156.3, 0.2461],
a4=[50.07, 0.4859],
a5=[17.02, 0.325],
),
Shell(
"sp",
a0=[292.7, -0.002781, 0.004438],
a1=[69.87, -0.03571, 0.03267],
a2=[22.34, -0.115, 0.1347],
a3=[8.15, 0.09356, 0.3287],
a4=[3.135, 0.603, 0.4496],
),
Shell("sp", 4.0, a0=[1.22, 1.0, 1.0]),
Shell("sp", 0.0, a0=[0.55, 1.0, 1.0]),
Shell("sp", 0.0, a0=[0.27, 1.0, 1.0]),
]
functional.dft.pbe0 = True
functional.fmixing = 30
functional.shrink = 8, 16
functional.levshift = 5, True
functional.maxcycle = 600
functional.dft.spin = False
functional.toldee = 12
crystal = Crystal(227, 5.43).add_atom(0.125, 0.125, 0.125, "Si")
directory = "/tmp/test/" # mkdtemp()
firstdir, seconddir = join(directory, "0"), join(directory, "1")
try:
emass = effective_mass(
functional, crystal, range=0.05, polarpoints=20, nbpoints=10, outdir=directory, comm=default_comm
)
assert emass.success
print emass.bandstructure.kpoints.shape, emass.bandstructure.eigenvalues.shape
print emass.success
print emass.tensors([0, 1, 2])[2][11:15]
# print emass.kpoints
# kpoints = emass.bandstructure.kpoints
# ball = abs(sum(kpoints*kpoints, axis=1)-1e0) < 1e-8
# print kpoints[ball]
# print mean(kpoints[ball], axis=0)
finally:
if directory != "/tmp/test/":
rmtree(directory)
