def TestBanded():
conf = pyprop.Load("config.ini")
conf.KineticEnergy0.geometry0 = "Dense"
conf.KineticEnergy0.geometry1 = "Dense"
conf.KineticEnergy1.geometry0 = "Dense"
conf.KineticEnergy1.geometry1 = "Dense"
conf.TestPotential.geometry0 = "Dense"
conf.TestPotential.geometry1 = "Dense"
propDense = pyprop.Problem(conf)
propDense.SetupStep()
tempDense = propDense.GetTempPsi()
tempDense.GetData()[:] = 0
propDense.MultiplyHamiltonian(tempDense)
conf = pyprop.Load("config.ini")
conf.KineticEnergy0.geometry0 = "Banded"
conf.KineticEnergy0.geometry1 = "Banded"
conf.KineticEnergy1.geometry0 = "Banded"
conf.KineticEnergy1.geometry1 = "Banded"
conf.TestPotential.geometry0 = "Banded"
conf.TestPotential.geometry1 = "Banded"
propBanded = pyprop.Problem(conf)
propBanded.SetupStep()
tempBanded = propBanded.GetTempPsi()
tempBanded.GetData()[:] = 0
propBanded.MultiplyHamiltonian(tempBanded)
figure()
pcolormesh(tempDense.GetData().real.copy())
figure()
pcolormesh(tempBanded.GetData().real.copy())
def Test():
conf = pyprop.Load("find_groundstate.ini")
prop = pyprop.Problem(conf)
prop.SetupStep()
print prop.GetEnergyExpectationValue()
print prop.GetEnergyExpectationValue()
def SetupConfig(**args):
#Decide which config file to use
configFile = "config.ini"
if "config" in args:
configFile = args["config"]
#Load the config file
conf = pyprop.Load(configFile)
#Modify the config
if "imtime" in args:
imtime = args["imtime"]
propSection = conf.Propagation
dt = abs(propSection.timestep)
renormalize = False
if imtime:
dt = -1.0j * dt
renormalize = True
propSection.timestep = dt
propSection.renormalization = renormalize
if "amplitude" in args:
amplitude = args["amplitude"]
conf.DynamicPotential.amplitude = amplitude
if "duration" in args:
duration = args["duration"]
conf.Propagation.duration = duration
return conf
def SetupConfig(**args):
configFile = args.get("configFile", "config_radial.ini")
conf = pyprop.Load(configFile)
if "silent" in args:
silent = args["silent"]
conf.Propagation.silent = silent
if "imtime" in args:
imtime = args["imtime"]
if imtime:
conf.Propagation.timestep = -1.0j * abs(conf.Propagation.timestep)
conf.Propagation.renormalization = True
else:
conf.Propagation.timestep = abs(conf.Propagation.timestep)
conf.Propagation.renormalization = False
if "duration" in args:
duration = args["duration"]
conf.Propagation.duration = duration
if "eigenvalueCount" in args:
conf.Arpack.krylov_eigenvalue_count = args["eigenvalueCount"]
if "index_iterator" in args:
conf.AngularRepresentation.index_iterator = args["index_iterator"]
additionalPotentials = args.get("additionalPotentials", [])
conf.Propagation.grid_potential_list += additionalPotentials
return conf
def CalculateDensityOfStates(configFile):
#Set up config
conf = pyprop.Load(configFile)
#Set up pyprop problem
prop = pyprop.Problem(conf)
prop.SetupStep()
#Calculate eigenvalues
E, V = SetupEigenstates(prop)
#Calculate DOS
dos = 1.0 / diff(E)
#Calculate exact dos
xmax = conf.RadialRepresentation.xmax
dos_exact = xmax / (pi * sqrt(2 * E[1:]))
#Estimate highest reliable energy, about 2/3*E_max for B-splines
maxIdx = int(2 * len(E) / 3.0)
maxReliableEnergy = E[maxIdx]
print "Estimated highest reliable energy = %1.1e" % maxReliableEnergy
return E[1:], dos_exact, dos
def test(gridType=RadialGridType.CARTESIAN):
conf = pyprop.Load("kulander.ini")
SetRadialGridType(conf, gridType)
prop = pyprop.Problem(conf)
prop.SetupStep()
return prop
def TestSolveOverlapSpeed():
def timeIt(func):
t1 = time.time()
func()
t2 = time.time()
Print(" Function '%s' took %4.1f s." % (func.func_name, (t2 - t1)))
numSolves = 100
Print("")
Print("Now testing multiple S^-1 * psi...")
pyprop.Redirect.Enable(silent=True)
seed(0)
conf = pyprop.Load("config_eigenvalues.ini")
psi = pyprop.CreateWavefunction(conf)
tmpPsi = psi.Copy()
Print(" Size of wavefunction is: %s" % repr(psi.GetData().shape))
#Calculate S^-1 * psi
Print(" Performing %i solves..." % numSolves)
def solve():
for i in range(numSolves):
psi.GetRepresentation().MultiplyOverlap(tmpPsi)
timeIt(solve)
#finish and cleanup
pypar.barrier()
pyprop.Redirect.Disable()
Print("\n...done!")
def test(**args):
conf = pyprop.Load("config.ini")
SetupConfig(conf, **args)
prop = pyprop.Problem(conf)
prop.SetupStep()
return prop
def TestStability():
conf = pyprop.Load("config.ini")
prop = pyprop.Problem(conf)
prop.SetupStep()
for t in prop.Advance(50):
print "t = %.4f, E(t) = %.6f" % (t, prop.GetEnergyExpectationValue())
initPsi = prop.psi
conf = pyprop.Load("config_radial.ini")
conf.Propagation.timestep = abs(conf.Propagation.timestep)
conf.Propagation.renormalization = False
prop = pyprop.Problem(conf)
prop.SetupStep()
prop.psi.GetData()[:] = initPsi.GetData()
for t in prop.Advance(50):
print "t = %.4f, N(t) = %.6f, P(t) = %.6f" % (
t, prop.psi.GetNorm(), abs(prop.psi.InnerProduct(initPsi))**2)
def SetupProblem(geometry0, geometry1):
conf = pyprop.Load("config_radial.ini")
conf.Propagation.silent = True
conf.Propagation.grid_potential_list = ["LaserPotential"]
conf.LaserPotential.geometry0 = geometry0
conf.LaserPotential.geometry1 = geometry1
prop = pyprop.Problem(conf)
prop.SetupStep()
return prop
def FindEigenvalues():
conf = pyprop.Load("find_groundstate.ini")
conf.Propagation.silent = pyprop.ProcId != 0
prop = pyprop.Problem(conf)
prop.SetupStep()
solver = pyprop.PiramSolver(prop)
solver.Solve()
print "Eigenvalues = ", solver.Solver.GetEigenvalues().real
return solver
def FindGroundstate(**args):
conf = pyprop.Load("groundstate.ini")
SetupConfig(conf, **args)
prop = pyprop.Problem(conf)
prop.SetupStep()
for t in prop.Advance(5):
print "t = ", t, " E = ", prop.GetEnergyImTime()
return prop
def FindGroundstateEnergy(transformType, N, dt):
conf = pyprop.Load("config.ini")
conf.Representation.n = N
conf.Representation.transform_type = transformType
conf.Propagation.timestep = abs(dt) * -1.0j
prop = pyprop.Problem(conf)
prop.SetupStep()
for t in prop.Advance(1):
pass
return prop.GetEnergy()
def SetupConfig(**args):
#Decide which config file to use
configFile = "config.ini"
if "config" in args:
configFile = args["config"]
#Load the config file
conf = pyprop.Load(configFile)
#Modify the config
if "imtime" in args:
imtime = args["imtime"]
propSection = conf.Propagation
dt = abs(propSection.timestep)
renormalize = False
if imtime:
dt = -1.0j * dt
renormalize = True
else:
conf.DynamicPotential.frequency = eval(
conf.DynamicPotential.frequency)
propSection.timestep = dt
propSection.renormalization = renormalize
if "amplitude" in args:
amplitude = args["amplitude"]
conf.DynamicPotential.amplitude = amplitude
if "xmax" in args:
xMax = args['xmax']
conf.BSplineRepresentation.xmax = xMax
if "xsize" in args:
xSize = args['xsize']
conf.BSplineRepresentation.xsize = xSize
if "dt" in args:
timeStep = args['dt']
conf.Propagation.timestep = timeStep
if "pulseDuration" in args:
T = args['pulseDuration']
conf.Propagation.duration = T
DynamicPotential.pulse_duration = T
if "lmax" in args:
lmax = args['lmax']
conf.AngularRepresentation.lmax = lmax
conf.BSplinePropagator.lmax = lmax
return conf
def SetupProblem(geometry0, geometry1):
conf = pyprop.Load("config.ini")
conf.Propagation.silent = True
conf.KineticEnergy0.geometry0 = geometry0
conf.KineticEnergy0.geometry1 = geometry1
conf.KineticEnergy1.geometry0 = geometry0
conf.KineticEnergy1.geometry1 = geometry1
conf.TestPotential.geometry0 = geometry0
conf.TestPotential.geometry1 = geometry1
prop = pyprop.Problem(conf)
prop.SetupStep()
return prop
def test():
conf = pyprop.Load("test.ini")
gen = TensorPotentialGenerator(config=conf)
A = gen.GeneratePotential(conf, conf.TestPotential)
B = gen.GeneratePotential(conf, conf.KineticEnergy)
Overlap = gen.GeneratePotential(conf, conf.OverlapMatrix)
#A = MultiplyInverseOverlapMatrix(A, Overlap, 0)
A = MultiplyInverseOverlapMatrix(A, Overlap, 1)
#B = MultiplyInverseOverlapMatrix(B, Overlap, 0)
B = MultiplyInverseOverlapMatrix(B, Overlap, 1)
return A, B, Overlap
def Setup(**args):
"""
Setup Krotov problem
"""
conf = pyprop.Load('config.ini')
if "timestep" in args:
config.Propagation.timestep = args["timestep"]
prob = pyprop.Problem(conf)
prob.SetupStep()
krotov = pyprop.Krotov(prob)
return krotov
def SetupDegani(config, **args):
"""
Setup Degani problem
"""
conf = pyprop.Load(config)
prop = pyprop.Problem(conf)
prop.SetupStep()
degani = pyprop.Degani(prop)
degani.ApplyConfigSection(conf.Degani)
degani.Setup()
return degani
def SetupConfig(**args):
conf = pyprop.Load("config.ini")
if 'scaling' in args:
scaling = args['scaling']
conf.SubRepresentation.scaling = scaling
if 'silent' in args:
silent = args['silent']
conf.Propagation.silent = silent
if 'gridSize' in args:
gridSize = args['gridSize']
conf.SubRepresentation.n = gridSize
return conf
def TestMultiplyOverlap():
pyprop.PrintOut("Now testing S * psi...")
pyprop.Redirect.Enable(silent=True)
fileName = "test_multiplyoverlap.h5"
seed(0)
conf = pyprop.Load("config-test.ini")
psi = pyprop.CreateWavefunction(conf)
initPsi = pyprop.CreateWavefunction(conf)
if pyprop.ProcCount == 1:
psi.GetData()[:] = random(psi.GetData().shape)
print "Normalizing wavefunction..."
psi.Normalize()
initPsi.GetData()[:] = psi.GetData()[:]
pyprop.serialization.SaveWavefunctionHDF(fileName, "/wavefunction",
psi, conf)
psi.GetRepresentation().MultiplyOverlap(psi)
pyprop.serialization.SaveWavefunctionHDF(fileName,
"/wavefunctionoverlap", psi,
conf)
else:
pyprop.serialization.LoadWavefunctionHDF(fileName, "/wavefunction",
initPsi)
pyprop.serialization.LoadWavefunctionHDF(fileName,
"/wavefunctionoverlap", psi)
destPsi = initPsi.Copy()
destPsi.Clear()
tmpPsi = initPsi.Copy()
tmpPsi.Clear()
destPsi.GetData()[:] = initPsi.GetData()[:]
destPsi.GetRepresentation().MultiplyOverlap(destPsi)
Print()
Print(" Proc %s: ||S * psi - S'*psi||_max = %s" %
(pyprop.ProcId,
numpy.max(numpy.max(psi.GetData() - destPsi.GetData()))))
Print(" Proc %s: ||S * psi - S'*psi|| = %s" %
(pyprop.ProcId, linalg.norm(psi.GetData() - destPsi.GetData())))
#finish and cleanup
pypar.barrier()
pyprop.Redirect.Disable()
pyprop.PrintOut("\n...done!")
def SetupKrotov(config, **args):
"""
Setup Krotov problem
"""
conf = pyprop.Load(config)
if "timestep" in args:
config.Propagation.timestep = args["timestep"]
prop = pyprop.Problem(conf)
prop.SetupStep()
krotov = pyprop.Krotov(prop)
krotov.ApplyConfigSection(conf.Krotov)
krotov.Setup()
return krotov
def SetupZhuRabitz(config, **args):
"""
Setup ZhuRabitz problem
"""
conf = pyprop.Load(config)
if "timestep" in args:
config.Propagation.timestep = args["timestep"]
prop = pyprop.Problem(conf)
prop.SetupStep()
zhurabitz = pyprop.ZhuRabitz(prop)
zhurabitz.ApplyConfigSection(conf.ZhuRabitz)
zhurabitz.Setup()
return zhurabitz
def TestEpetraMatvecSpeed():
numMatVecs = 500
Print("")
Print("Now testing Epetra matvec speed...")
pyprop.Redirect.Enable(silent=True)
#Test
conf = pyprop.Load("config_propagation.ini")
psi = pyprop.CreateWavefunction(conf)
Print(" Size of wavefunction is: %s" % repr(psi.GetData().shape))
#Setup problem
Print(" Setting up propagator w/potentials...")
prop = SetupProblem(config='config_propagation.ini')
psi = prop.psi
tmpPsi = psi.Copy()
tmpPsi.Clear()
Print(" Local size of wavefunction is: %s" %
str(prop.psi.GetData().shape))
Print(" Global size of wavefunction is: %s" %
str(prop.psi.GetRepresentation().GetFullShape()))
#Get Epetra potential
#pot = prop.Propagator.BasePropagator.PotentialList[1]
Print(" Number of potentials: %s" %
len(prop.Propagator.BasePropagator.PotentialList))
#Calculate S^-1 * psi
Print(" Performing %i matvecs..." % numMatVecs)
def matvecs():
for i in range(numMatVecs):
#pot.MultiplyPotential(psi, tmpPsi, 0, 0)
prop.Propagator.BasePropagator.MultiplyHamiltonianNoOverlap(
psi, tmpPsi, 0, 0)
#tmpPsi.GetRepresentation().SolveOverlap(tmpPsi)
timeIt(matvecs)
#finish and cleanup
pypar.barrier()
pyprop.Redirect.Disable()
pyprop.PrintOut("\n...done!")
def SetupConfig(**args):
#Decide which config file to use
configFile = "config.ini"
if "config" in args:
configFile = args["config"]
#Load the config file
conf = pyprop.Load(configFile)
#Modify the config
if "imtime" in args:
imtime = args["imtime"]
propSection = conf.Propagation
dt = abs(propSection.timestep)
renormalize = False
if imtime:
print "yes"
dt = -1.0j * dt
renormalize = True
propSection.timestep = dt
propSection.renormalization = renormalize
if "amplitude" in args:
amplitude = args["amplitude"]
conf.DynamicPotential.amplitude = amplitude
if "xmax" in args:
xMax = args['xmax']
conf.BSplineRepresentation.xmax = xMax
if "xsize" in args:
xSize = args['xsize']
conf.BSplineRepresentation.xsize = xSize
if "dt" in args:
timeStep = args['dt']
conf.Propagation.timestep = timeStep
if "duration" in args:
duration = args['duration']
conf.Propagation.duration = duration
return conf
def SetupConfig(**args):
configFile = args.get("config", "config.ini")
#if configfile is a string, load it, otherwise, treat it as
#a config parser object
if isinstance(configFile, str):
conf = pyprop.Load(configFile)
elif isinstance(configFile, pyprop.Config):
#Let's make a deep copy here to avoid changing input
conf = objectcopier.deepcopy(configFile)
else:
conf = pyprop.Config(configFile)
if "silent" in args:
silent = args["silent"]
conf.SetValue("Propagation", "silent", silent)
#Update config object from possible changed ConfigParser object
newConf = pyprop.Config(conf.cfgObj)
return newConf
def FindGroundstate():
#load config
conf = pyprop.Load("find_groundstate.ini")
prop = pyprop.Problem(conf)
prop.SetupStep()
#propagate to find ground state
for t in prop.Advance(10):
print "t = ", t, ", E =", prop.GetEnergy()
#save groundstate to disk
prop.SaveWavefunctionHDF("groundstate.h5", "/wavefunction")
#Find energy
E1 = prop.GetEnergyImTime()
E2 = prop.GetEnergyExpectationValue()
print "Groundstate energy:\n\t %s a.u.\n\t %s" % (E1, E2)
pyprop.Plot1D(prop)
return prop
def SetupConfig(**args):
conf = pyprop.Load("config.ini")
if 'silent' in args:
silent = args['silent']
else:
silent = pyprop.ProcId != 0
conf.Propagation.silent=silent
if 'dx' in args:
dx = args['dx']
#Modify grid
confSection = conf.Representation
xmin = confSection.rank0[0]
xmax = confSection.rank0[1]
nx = int((xmax - xmin) / dx)
for rank in r_[0:4]:
range = [xmin, xmax, nx]
confSection.Set('rank' + str(rank), range)
if 'dt' in args:
dt = args['dt']
conf.Propagation.timestep = dt
if 'soft' in args:
soft = args['soft']
conf.GridPotential.soft = soft
if 'imtime' in args:
imtime = args['imtime']
if imtime:
conf.Propagation.timestep = -1.0j * abs(conf.Propagation.timestep)
conf.Propagation.renormalization = True
else:
conf.Propagation.timestep = abs(conf.Propagation.timestep)
conf.Propagation.renormalization = True
return conf
def TestInnerProduct():
pyprop.PrintOut("")
pyprop.PrintOut("Now testing innerproduct...")
pyprop.Redirect.Enable(silent=True)
seed(0)
fileName = "test_innerproduct.h5"
conf = pyprop.Load("config-test.ini")
psi = pyprop.CreateWavefunction(conf)
tmpPsi = pyprop.CreateWavefunction(conf)
if pyprop.ProcCount == 1:
psi.GetData()[:] = random(psi.GetData().shape)
psi.Normalize()
tmpPsi.GetData()[:] = random(psi.GetData().shape)
tmpPsi.Normalize()
pyprop.serialization.SaveWavefunctionHDF(fileName, "/wavefunction1",
psi, conf)
pyprop.serialization.SaveWavefunctionHDF(fileName, "/wavefunction2",
tmpPsi, conf)
else:
pyprop.serialization.LoadWavefunctionHDF(fileName, "/wavefunction1",
psi)
pyprop.serialization.LoadWavefunctionHDF(fileName, "/wavefunction2",
tmpPsi)
inner1 = psi.InnerProduct(tmpPsi)
inner2 = psi.InnerProduct(psi)
Print()
Print("<psi|tmpPsi> = %s" % inner1, range(pyprop.ProcCount))
Print("<psi|psi> = %s" % inner2, range(pyprop.ProcCount))
#finish and cleanup
pypar.barrier()
pyprop.Redirect.Disable()
pyprop.PrintOut("\n...done!")
def Propagate():
conf = pyprop.Load("propagation.ini")
prop = pyprop.Problem(conf)
prop.SetupStep()
prop.psi.Normalize()
#Create a copy of the wavefunction so that we can calculate
#the autocorrelation function during propagation
initPsi = prop.psi.Copy()
#Propagate the system to the time specified in propagation.ini,
#printing the autocorrelation function, and plotting the wavefunction
#10 evenly spaced times during the propagation
for t in prop.Advance(10):
corr = abs(prop.psi.InnerProduct(initPsi))**2
norm = prop.psi.GetNorm()
if pyprop.ProcId == 0:
print "t = ", t, ", P(t) = ", corr, ", N(t) = ", norm
#pyprop.Plot2DFull(prop)
return prop
def CompareFortran(**args):
conf = pyprop.Load("config_compare_fortran.ini")
prop = pyprop.Problem(conf)
prop.SetupStep()
init = prop.psi.Copy()
for t in prop.Advance(5):
corr = abs(prop.psi.InnerProduct(init))**2
print "Time = %f, initial state correlation = %f" % (t, corr)
corr = abs(prop.psi.InnerProduct(init))**2
t = prop.PropagatedTime
print "Time = %f, initial state correlation = %f" % (t, corr)
#Load fortran data and compare
fdata = pylab.load("fortran_propagation.dat")
print "Max difference pyprop/fortran: %e" % nmax(
abs(prop.psi.GetData())**2 - fdata[1:])
return prop
