def RunPropagation(): """Perform propagation defined by 'config.ini' file. """ #Load config configFile = "config.ini" conf = pyprop.Load(configFile) #Setup propagation tasks. Initial state = ground state qnum = quantumnumbers.HydrogenicQuantumNumbers(2,1,0) tasks = [ComputeAtomicInitialState(qnum), ProgressReport(), DisplayGMRESError(), SaveWavefunction(False)] #Setup propagation prop = Propagate(conf, tasks, 100) prop.preprocess() #Run propagation prop.run() return prop
def FindGroundstate(configFile="groundstate.ini"):
"""Find groundstate using imaginary time propagation
"""
timers = pyprop.Timers()
#Load config
timers["Setup"].Start()
conf = pyprop.Load(configFile)
#Update config
conf.SetValue("Names", "output_file_name", "./groundstate_fd.h5")
conf.SetValue("Propagation", "timestep", -0.1j)
conf.SetValue("Propagation", "duration", 50.0)
conf.SetValue("Propagation", "renormalization", True)
try:
conf.Propagation.grid_potential_list.remove("Absorber")
except:
pass
#Tasks
tasks = [ProgressReport(), EnergyReport(), DisplayGMRESError()]#, SaveWavefunction(False)]
#Setup propagation
prop = Propagate(conf, tasks, 10)
prop.preprocess()
timers["Setup"].Stop()
#Run propagation
timers["Propagate"].Start()
prop.run()
timers["Propagate"].Stop()
if pyprop.IsMaster():
print
print timers
return prop