def runStructures(self, structures, path, calcStates=True):
'''Run simulations for all structures in the given structure list with
the base path "path". This method dispatches all processes and returns
the user has to wait for processes to finish before accessing results.
Stores started processes in self.processes
'''
local = Local()
for ss in structures:
spath = Path.joinpath(path, str(ss.dirname))
su.mkdir(spath)
if calcStates:
self.initdir(ss, spath)
#proc = su.dispatch(self.progWS, "",spath)
proc = self.pltfm.submitjob(self.progWS, [], spath, 1, "00:10")
self.processes.append(proc)
if calcStates:
dbg.debug("Starting calcWS program.....\n",
dbg.verb_modes["verbose"], self)
dbg.flush()
# TODO do not wait for all processes-start each strucrure when ready!
self.waitforproc(1)
dbg.debug("Starting lqcl.....\n", dbg.verb_modes["verbose"], self)
dbg.flush()
#del processes
#processes = []
for ss in structures:
spath = Path.joinpath(path, str(ss.dirname))
proc = self.pltfm.submitjob(self.proglqcl, [],
Path.joinpath(spath, self.datpath))
self.processes.append(proc)
return self.processes
def __init__(self, binpath="", pltfm=Local(), wellmaterial=GaAs()):
'''
Constructor. Subclass specific parameters:
binpath: Path to the calcWS program executable
wellmaterial: Material of the well of the structure (used for
dielectric and phonon properties).
'''
# Input to calcWS program
negf_numpar = {
"Npint": 5,
"cshift": 0,
"Lbound": 1.E-3,
"Ubound": 1.E-4,
"Blochtol": 1.E-6,
"Nh": 0,
"Igauge": 1,
"Eminsub": 0,
"Emaxadd": 0,
"gen": 1.E-4,
"Iconv": 2,
"Bei": 0.8,
"Nhist": 40,
"boolPrinc": False,
"boolEins": False
}
# Parameters for lqcl:
lqcl_numpar = {
"neighbours_imp": 1,
"neighbours_ifr": 2,
"neighbours_imp": 1,
"neighbours_z": 1,
"neighbours_LO": 1,
"use_drive_field": False,
"use_wannier_dir": False,
"keep_wsdir": True,
"qmin": 1e-10,
"qmax": 3.,
"qzmin": -3.,
"qzmax": 3.,
"prntq": False,
"zshift": 0.
}
super(Ilqcl, self).__init__(binpath, pltfm)
self.numpar.update(negf_numpar)
self.numpar.update(lqcl_numpar)
self.progWS = Path.joinpath(binpath, "calcWS.out")
self.wellmat = wellmaterial
self.processes = []
self.datpath = "data"
self.wannierpath = "wannier"
self.numparfile = "numpar_lqcl.json"
def __init__(self, binpath="", pltfm=Local()):
'''Constructor.
binpath : path to model binary files
pltfm : Platf object
'''
# Energies in meV, temperatures in K
self.numpar = {
"efield0": 0,
"defield": 0.001,
"Nefield": 1,
"omega0": 0.001,
"domega": 0.001,
"Nomega": 1,
"efac0": 0,
"defac": 0.010,
"Nefac": 1,
"Tlattice": 77,
"Te": 125,
"Nstates": 5,
"Nper": 1,
"maxits": 50,
"NE": 1000,
"Emax": 1.0,
"Nk": 800,
"Ekmax": 1.0,
"Nz": 400,
"Nq": 400,
"use-ifr": True,
"use-alloy": True,
"use-acc": True,
"use-LO": True,
"use-TO": True,
"use-imp": True,
"use-e-e": False,
"use-poisson": True,
"use-poisson": True
}
self.binpath = binpath
self.pltfm = pltfm
self.merit = self.merits.get("max gain")
from aftershoq.materials import GaAs, AlGaAs
from aftershoq.numerics.runplatf import Local
from aftershoq.qcls import EV2416
import aftershoq.utils.systemutil as su
import aftershoq.utils.debug as dbg
pathwd = "../demo/NextNano"
su.mkdir(pathwd)
dbg.open(dbg.verb_modes["chatty"], outfile=pathwd + "/debug.log")
nnroot = "C:/Users/Martin Franckie/Documents/nextnanoQCL_2018_03_29/nextnano/2018_03_29/nextnano.QCL/"
lic = nnroot + "../License/License_nnQCL.lic"
model = Inextnano(nnroot, Local(), GaAs(), lic)
s = EV2416()
for l in s.layers:
if l.material.name == "AlGaAs":
l.material.name = "Al(x)Ga(1-x)As"
print(s)
model.numpar["efield0"] = 0.050
model.numpar["defield"] = 0.005
model.numpar["Nefield"] = 5
model.numpar["NE"] = 400
model.numpar["Nk"] = 400
model.numpar["Nz"] = 100
# Override default (automatic calculation)
exit()
# set numerical parameters:
# the binaries (change to your bin folder):
binpath = "/Users/martin/git/Sewself_JF/bin/"
pathnegf = "/Users/martin/git/NEGFT8/bin/"
print('Creating directory tree in: ' + path + '.\n')
print('Please change variable "binpath" to match your binaries!\n')
# make the directory:
su.mkdir(path)
# Define the platform, local or cluster (e. g. Euler cluster at ETH Zuerich)
pltfm = Local()
#pltfm = Euler(1,"1:00")
# sewself interface:
material_list = [gaas, alas]
commands = ['e', 'd', 'a210', 'a310', 'a320']
model = Isewself(binpath, pltfm, material_list, commands=commands)
#model = Inegf(pathnegf,pltfm,gaas)
#model.writeWannier(s, path)
E1 = 0.162
E2 = 0.1536
gamma = 0.01