def __init__(self): self.Logger = GetClassLogger(self) self.TimeList = [] self.NormList = [] self.CorrList = [] self.StartTime = -1 self.InitialPsi = None
def __init__(self, conf, propagationTasks, numberOfCallbacks):
self.Logger = GetClassLogger(self)
self.PropagationTasks = propagationTasks
self.Config = conf
self.NumberOfCallbacks = numberOfCallbacks
#setup Pyprop problem from config
self.Problem = pyprop.Problem(self.Config)
self.Problem.SetupStep()
#run pre-propagation step for all tasks
for task in self.PropagationTasks:
task.setupTask(self.Problem)
#Calculate intial state energy
tmpPsi = self.Problem.psi.Copy()
en = self.GetEnergyExpectationValue(self.Problem.psi, tmpPsi).real
self.Logger.info("Initial state energy = %s" % en)
class ProgressReport(PropagationTask):
"""
Print some progress information during propagation, and store it
in a HDF5-file when finished (time, norm and projection on initial state)
"""
def __init__(self):
self.Logger = GetClassLogger(self)
self.TimeList = []
self.NormList = []
self.CorrList = []
self.StartTime = -1
self.InitialPsi = None
def setupTask(self, prop):
self.Logger.info("Setting up task...")
self.StartTime = time.time()
self.InitialPsi = prop.psi.Copy()
self.OutputFileName = prop.Config.Names.output_file_name
#check if output dir exist, create if not
CreatePath(self.OutputFileName)
def callback(self, prop):
t = prop.PropagatedTime
norm = prop.psi.GetNorm()
corr = abs(prop.psi.InnerProduct(self.InitialPsi))**2
eta = self._EstimateETA(prop)
self.TimeList += [t]
self.NormList += [norm]
self.CorrList += [corr]
#FormatDuration = lambda t: time.strftime("%Hh %Mm %Ss", time.gmtime(t))
PrintOut("t = %.2f / %.2f; N = %.15f; Corr = %.12f, ETA = %s" % (t, prop.Duration, norm, corr, self._FormatDuration(eta)))
def postProcess(self, prop):
"""
Store problem information collected during propagation
"""
if pyprop.ProcId == 0:
nodeNames = ["SampleTimes", "Norm", "InitialCorrelation"]
with tables.openFile(self.OutputFileName, "r+", MAX_THREADS=1) as h5file:
for nodeName in nodeNames:
if nodeName in h5file.root:
h5file.removeNode(h5file.root, nodeName, recursive=True)
h5file.createArray("/", "SampleTimes", self.TimeList)
h5file.createArray("/", "Norm", self.NormList)
h5file.createArray("/", "InitialCorrelation", self.CorrList)
def _EstimateETA(self, prop):
"""
Estimates remaining time before propagation is finished
"""
curTime = time.time() - self.StartTime
totalTime = (curTime / prop.PropagatedTime) * prop.Duration
eta = totalTime - curTime
return eta
def _FormatDuration(self, t):
days, remainder = divmod(t, 24 * 60 * 60)
hours, remainder = divmod(remainder, 60 * 60)
minutes, seconds = divmod(remainder, 60)
if days > 0:
timeStr = "%id %ih" % (days, hours)
elif hours > 0:
timeStr = "%ih %im" % (hours, minutes)
else:
timeStr = "%im %is" % (minutes, seconds)
return timeStr
class Propagate(object):
"""
Setup and run a Pyprop problem.
Propagate wavefunction from T_start to T_end. Also perform
all given PropagationTasks during the propagation phase.
"""
def __init__(self, conf, propagationTasks, numberOfCallbacks):
self.Logger = GetClassLogger(self)
self.PropagationTasks = propagationTasks
self.Config = conf
self.NumberOfCallbacks = numberOfCallbacks
#setup Pyprop problem from config
self.Problem = pyprop.Problem(self.Config)
self.Problem.SetupStep()
#run pre-propagation step for all tasks
for task in self.PropagationTasks:
task.setupTask(self.Problem)
#Calculate intial state energy
tmpPsi = self.Problem.psi.Copy()
en = self.GetEnergyExpectationValue(self.Problem.psi, tmpPsi).real
self.Logger.info("Initial state energy = %s" % en)
def run(self):
"""
Propagate problem until end time.
"""
for _ in self.Problem.Advance(self.NumberOfCallbacks):
for task in self.PropagationTasks:
task.callback(self.Problem)
#run postprocessing
self.postProcess()
def postProcess(self):
"""
Run postprocessing for all propagation tasks
"""
for task in self.PropagationTasks:
task.postProcess(self.Problem)
def GetEnergyExpectationValue(self, psi, tmpPsi):
"""
Calculates the total energy of the problem by finding the expectation value
of the time-independent part of the Hamiltonian. Assumes that Tensor potentials
and BasisPropagator are used.
"""
energy = 0.0
#Iterate over all potentials, check for time dependence
for pot in self.Problem.Propagator.BasePropagator.PotentialList:
if not pot.IsTimeDependent:
energy += pot.GetExpectationValue(psi, tmpPsi, 0, 0)
return energy
