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 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 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 PlotElectricField(**args):
conf = SetupConfig(**args)
psi = pyprop.CreateWavefunction(conf)
pot = pyprop.CreatePotentialFromSection(conf.ProbePulsePotential,
"ProbePulsePotential", psi)
pot2 = pyprop.CreatePotentialFromSection(conf.ControlPulsePotential,
"ProbePulsePotential", psi)
t = r_[0:conf.Propagation.duration:abs(conf.Propagation.timestep)]
field = array(
[pot.GetTimeValue(curT) + pot2.GetTimeValue(curT) for curT in t])
plot(t / femtosec_to_au, field)
return t, field
def SetupWavefunctionFromSAE(inputFile, outputFile):
#Get radial representation parameters from input file
updateElements = [
'xmin', 'xmax', 'xsize', 'gamma', 'joinpoint', 'xpartition', 'bpstype',
'continuity', 'order'
]
h5in = tables.openFile(inputFile)
try:
cfgObj = h5in.root.wavefunction._v_attrs.configObject
finally:
h5in.close()
radialSection = pyprop.Section("RadialRepresentation", cfgObj)
#Setup config with radial params from input
conf = SetupConfig(config="config_sae_model.ini")
for key in updateElements:
conf.SetValue("RadialRepresentation", key, radialSection.Get(key))
#conf.RadialRepresentation = radialSection
#Setup wavefunction
psi = pyprop.CreateWavefunction(conf)
psi.Clear()
#Load SAE wavefunction
h5in = tables.openFile(inputFile)
psiSAEData = h5in.root.wavefunction[:]
h5in.close()
#Put radial data into full wavefunction
for li in range(psiSAEData.shape[0]):
curSAEi = psiSAEData[li, :]
for lj in range(psiSAEData.shape[0]):
curSAEj = psiSAEData[lj, :]
#Determine which angular indices of psi corresponds to this l
angIt = conf.AngularRepresentation.index_iterator
angIdx = [
i for i, (l1, l2, L, M) in enumerate(angIt)
if l1 == li and l2 == lj
]
#Store in appropriate slice of psi
psi.GetData()[angIdx, :, :] = outer(curSAEi, curSAEj)
#Normalize psi
#psi.Normalize()
#Store psi and config obj
pyprop.serialization.SaveWavefunctionHDF(outputFile, "/wavefunction", psi)
pyprop.serialization.SaveConfigObject(outputFile, "/wavefunction", conf)
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 TestSolveOverlap():
pyprop.PrintOut("")
pyprop.PrintOut("Now testing S^-1 * psi...")
pyprop.Redirect.Enable(silent=True)
seed(0)
fileName = "test_solveoverlap.h5"
conf = pyprop.Load("config-test.ini")
psi = pyprop.CreateWavefunction(conf)
initPsi = pyprop.CreateWavefunction(conf)
if pyprop.ProcCount == 1:
psi.GetData()[:] = random(psi.GetData().shape)
psi.Normalize()
initPsi.GetData()[:] = psi.GetData()[:]
#Store initial (random) psi
pyprop.serialization.SaveWavefunctionHDF(fileName, "/wavefunction",
psi, conf)
#Store S^-1 * psi
psi.GetRepresentation().SolveOverlap(psi)
pyprop.serialization.SaveWavefunctionHDF(fileName,
"/wavefunctionoverlap", psi,
conf)
#determine overlap matrix condition number
overlap = psi.GetRepresentation().GetGlobalOverlapMatrix(0)
A = overlap.GetOverlapBlasBanded()
B = pyprop.core.ConvertMatrixBlasBandedToFull(A)
Print(" Overlap matrix condition number = %e" % cond(B))
else:
pyprop.serialization.LoadWavefunctionHDF(fileName, "/wavefunction",
initPsi)
pyprop.serialization.LoadWavefunctionHDF(fileName,
"/wavefunctionoverlap", psi)
destPsi = initPsi.Copy()
destPsi.Clear()
tmpPsi = initPsi.Copy()
tmpPsi.Clear()
#Calculate S^-1 * psi
destPsi.GetData()[:] = initPsi.GetData()[:]
destPsi.GetRepresentation().SolveOverlap(destPsi)
tmpPsi.GetData()[:] = destPsi.GetData()[:]
#Calculate S * S^-1 * psi
destPsi.GetRepresentation().MultiplyOverlap(destPsi)
Print()
a = numpy.max(numpy.max(psi.GetData() - tmpPsi.GetData()))
Print(
" Proc %s: ||S^-1 * psi - S'^-1 * psi||_max = %s" %
(pyprop.ProcId, a), range(pyprop.ProcCount))
Print()
b = numpy.max(numpy.max(initPsi.GetData() - destPsi.GetData()))
Print(
" Proc %s: ||S * S^-1 * psi - I * psi||_max = %s" %
(pyprop.ProcId, b), range(pyprop.ProcCount))
c = linalg.norm(initPsi.GetData() - destPsi.GetData())
Print(" Proc %s: ||S * S^-1 * psi - I * psi|| = %s" % (pyprop.ProcId, c),
range(pyprop.ProcCount))
#finish and cleanup
pypar.barrier()
pyprop.Redirect.Disable()
pyprop.PrintOut("\n...done!")