def SaveEigenvalueSolverShiftInvert(solver, shiftInvertSolver):
"""
Saves the output of FindEigenvaluesNearShift, including error estimates
to a hdf file.
"""
logger = GetFunctionLogger()
conf = solver.BaseProblem.Config
L = conf.AngularRepresentation.index_iterator.L
assert len(L) == 1
shift = conf.Arpack.shift
# generate filename
filename = NameGen.GetBoundstateFilename(conf, L[0])
# Get eigenvalue error estimates
errorEstimatesPIRAM = solver.Solver.GetErrorEstimates()
convergenceEstimatesEig = solver.Solver.GetConvergenceEstimates()
errorEstimatesGMRES = shiftInvertSolver.Solver.GetErrorEstimateList()
# Get eigenvalues
prop = solver.BaseProblem
E = 1.0 / array(solver.GetEigenvalues()) + shift
# remove file if it exists
try:
if os.path.exists(filename):
if pyprop.ProcId == 0:
os.remove(filename)
except:
logger.error("Could not remove %s (%s)" % (filename, sys.exc_info()[1]))
# Store eigenvalues and eigenvectors
logger.info("Now storing eigenvectors...")
for i in range(len(E)):
solver.SetEigenvector(prop.psi, i)
prop.SaveWavefunctionHDF(filename, NameGen.GetEigenvectorDatasetPath(i))
if pyprop.ProcId == 0:
RemoveExistingDataset(filename, "/Eig/Eigenvalues")
RemoveExistingDataset(filename, "/Eig/ErrorEstimateListGMRES")
RemoveExistingDataset(filename, "/Eig/ErrorEstimateListPIRAM")
RemoveExistingDataset(filename, "/Eig/ConvergenceEstimateEig")
h5file = tables.openFile(filename, "r+")
try:
# myGroup = h5file.createGroup("/", "Eig")
myGroup = h5file.getNode("/Eig")
h5file.createArray(myGroup, "Eigenvalues", E)
h5file.createArray(myGroup, "ErrorEstimateListGMRES", errorEstimatesGMRES)
h5file.createArray(myGroup, "ErrorEstimateListPIRAM", errorEstimatesPIRAM)
h5file.createArray(myGroup, "ConvergenceEstimateEig", convergenceEstimatesEig)
# Store config
myGroup._v_attrs.configObject = prop.Config.cfgObj
# PIRAM stats
myGroup._v_attrs.opCount = solver.Solver.GetOperatorCount()
myGroup._v_attrs.restartCount = solver.Solver.GetRestartCount()
myGroup._v_attrs.orthCount = solver.Solver.GetOrthogonalizationCount()
except:
logger.warning("Warning: could not store eigenvalues and error estimates!")
finally:
h5file.close()
pypar.barrier()
def LoadBoundstateIndex(psi, filename, eigenvectorIndex):
"""
Loads an eigenstate from a file <filename> into a wavefunction <psi>.
This function works in parallel.
Because eigenstates can be found independently for each "L",
the number and order of angular indices are different in the
stored eigenstates, from that of the wavefunction to load the
eigenstate into.
The eigenstate config file is used to create an array of CoupledIndex elements
to which the local CoupledIndex elements from the wavefunction are compared
"""
angularRank = 0
logger = GetFunctionLogger()
logger.info("Loading bound state #%i from %s" % (eigenvectorIndex, filename))
with tables.openFile(filename, "r", MAX_THREADS=1) as f:
#Get eigenvector dataset
eigVec = f.getNode(GetEigenvectorDatasetPath(eigenvectorIndex))
#Get corresponding eigenvalue
E = f.root.Eig.Eigenvalues[eigenvectorIndex]
#find angular indices of the saved eigenstate
conf = pyprop.LoadConfigFromFile(filename, "/Eig")
eigCoupledIndices = array([i for i in conf.AngularRepresentation.index_iterator])
#find local angular indices of the wavefunction to load into
repr = psi.GetRepresentation()
angRepr = repr.GetRepresentation(angularRank)
localIndices = array(repr.GetLocalGrid(angularRank), dtype=int)
#Load the local angular indices into the wavefunction
psi.Clear()
for curLocalIdx, curGlobalIdx in enumerate(localIndices):
#Get the CoupledIndex to this angular index
curCoupledIndex = angRepr.Range.GetCoupledIndex(int(curGlobalIdx))
#Find out the index in the eigenvector corresponding
eigIdx, = nonzero(ravel(eigCoupledIndices == curCoupledIndex))
if len(eigIdx) == 0:
continue
elif len(eigIdx) > 1:
raise Exception("What? %s" % eigIdx)
else:
eigIdx = eigIdx[0]
#Slice the wavefunction at the correct angular index
psiSlice = [s_[:]]*psi.GetRank()
psiSlice[angularRank] = curLocalIdx
#Slice the eigenstate at the correct angular index
eigSlice = [s_[:]]*psi.GetRank()
eigSlice[angularRank] = eigIdx
psi.GetData()[curLocalIdx,:,:] = eigVec[eigIdx,:,:]
return E
