def FindGroundstate():
"""Find groundstate using imaginary time propagation
"""
timers = pyprop.Timers()
timers["Setup"].Start()
#Load config
conf = pyprop.Load("groundstate.ini")
#Initialize propagation tasks
tasks = [ProgressReport(), EnergyReport(), SaveWavefunction(False)]
#Setup propagation
prop = Propagate(conf, tasks, 20)
timers["Setup"].Stop()
print "psi shape = ", prop.Problem.psi.GetData().shape
dx = diff(prop.Problem.psi.GetRepresentation().GetGlobalGrid(0))[0]
pyprop.PrintOut("Radial grid spacing = %1.16f" % dx)
#Run propagation
timers["Propagate"].Start()
prop.run()
timers["Propagate"].Stop()
if pyprop.IsMaster():
print
print timers
return prop
def RunPropagation(configFile="propagate.ini"): """Perform propagation defined by 'config.ini' file. """ #Load config conf = pyprop.Load(configFile) #Setup propagation tasks tasks = [ProgressReport(), SaveWavefunction(False)] #Setup propagation prop = Propagate(conf, tasks, 100) #Run propagation prop.run() return prop
