def SaveEigenpairsSolverShiftInvert(solver, shiftInvertSolver):
"""
Saves the output of FindEigenvaluesInverseIterationsPiram,
including error estimates, to a hdf5 file.
"""
logger = GetFunctionLogger()
conf = solver.BaseProblem.Config
shift = conf.Eigenvalues.shift
angularRank = 0
#Get angular momentum and z-projection
psi = solver.BaseProblem.psi
angRange = \
psi.GetRepresentation().GetRepresentation(angularRank).Range
angSize = angRange.Count()
l = sort(unique([angRange.GetLmIndex(i).l for i in range(angSize)]))
m = sort(unique([angRange.GetLmIndex(i).m for i in range(angSize)]))
#generate filename
filename = NameGeneratorBoundstates(conf, l, m)
#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, GetEigenvectorDatasetPath(i))
if pyprop.ProcId == 0:
eigGroupName = GetEigenvectorGroupName()
RemoveExistingDataset(filename, "/%s/Eigenvalues" % eigGroupName)
RemoveExistingDataset(filename, "/%s/ErrorEstimateListGMRES" \
% eigGroupName)
RemoveExistingDataset(filename, "/%s/ErrorEstimateListPIRAM" \
% eigGroupName)
RemoveExistingDataset(filename, "/%s/ConvergenceEstimateEig" \
% eigGroupName)
h5file = tables.openFile(filename, "r+")
try:
#myGroup = h5file.createGroup("/", "Eig")
myGroup = h5file.getNode(eigGroupName)
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()
