def FindEigenvalues(**args):
prop = SetupProblem(**args)
tempPsi = prop.GetTempPsi()
solver = pyprop.PiramSolver(prop)
solver.Solve()
print solver.Solver.GetEigenvalues().real
#test if the find eigenvectors are really eigenvectors
for i in range(len(solver.Solver.GetEigenvalues())):
solver.SetEigenvector(prop.psi, i)
tempPsi.GetData()[:] = 0
prop.MultiplyHamiltonian(tempPsi)
n1 = tempPsi.GetNorm()
n2 = prop.psi.GetNorm()
lindep = prop.psi.InnerProduct(tempPsi) / (n1 * n2)
E = prop.GetEnergyExpectationValue()
print "E = %f, cos(theta) = %f" % (E, abs(lindep))
#Propagate the eigenstate to see if it remains in the same state
#args['silent'] = True
#args['initPsi'] = prop.psi
#Propagate(**args)
return solver
def FindEigenstates(**args):
prop = SetupProblem(**args)
solver = pyprop.PiramSolver(prop)
numEigs = prop.Config.Arpack.krylov_eigenvalue_count
outFile = prop.Config.Arpack.hdf5_filename
#Find eigenvectors
solver.Solve()
if pyprop.ProcId == 0:
h5file = tables.openFile(outFile, "w")
try:
#Save eigenvectors
for i in range(numEigs):
prop.psi.GetData()[:] = solver.GetEigenvector(i)
prop.psi.Normalize()
h5file.createArray("/", "eigenvector%03i" % i,
prop.psi.GetData())
#Save eigenvalues
h5file.createArray("/", "eigenvalues", solver.GetEigenvalues()[:])
#Store config object
h5file.setNodeAttr("/", "configObject", prop.Config.cfgObj)
finally:
h5file.close()
return solver
def FindEigenstates(**args):
"""
Use PIRAM to calculate some eigenstates. Then store these and the
corresponding energies to HDF5 files.
"""
#Setup problem and call PIRAM solver
prop = SetupProblem(**args)
solver = pyprop.PiramSolver(prop)
solver.Solve()
#Create output dir if it does not exist
try:
os.mkdir("eigenvectors")
except:
pass
#Proc 0 saves the eigenvalues
if pyprop.ProcId == 0:
print solver.GetEigenvalues()
h5file = tables.openFile("eigenvectors/eigenvalues.h5", "w")
h5file.createArray("/", "eigenvalues", solver.GetEigenvalues())
h5file.close()
for i in range(size(solver.GetEigenvalues())):
solver.SetEigenvector(prop.psi, i)
SaveWavefunction("eigenvectors/eigenvector%02i.h5" % i,
"/wavefunction%02i" % i, prop.psi)
return solver
def FindEigenvalues(**args):
prop = SetupProblem(**args)
solver = pyprop.PiramSolver(prop)
solver.Solve()
for E in solver.GetEigenvalues():
print "%.17f" % E
return solver
def FindEigenvalues(useArpack=False, **args):
prop = SetupProblem(**args)
if useArpack:
solver = pyprop.ArpackSolver(prop)
else:
solver = pyprop.PiramSolver(prop)
solver.Solve()
print solver.GetEigenvalues()
return solver
def FindEigenvalues(**args):
prop = SetupProblem(**args)
solver = pyprop.PiramSolver(prop)
solver.Solve()
print solver.GetEigenvalues()
solver.SetEigenvector(prop.psi, 0)
prop.SaveWavefunctionHDF("groundstate.h5", "/wavefunction")
return solver
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 TestFindEigenvalues():
#Custom matvec product
def matvec(psi, tmpPsi, t, dt):
tmpPsi.Clear()
potMatrix.Multiply(psi, tmpPsi)
tmpPsi.GetRepresentation().SolveOverlap(tmpPsi)
pyprop.PrintOut("")
pyprop.PrintOut("Now testing eigenvalue computation...")
#Setup problem
Print(" Setting up problem...", [0])
prop = SetupProblem(config='config_eigenvalues.ini', silent=True)
psi = prop.psi
pyprop.Redirect.Enable(silent=True)
#Setup Epetra potential and copy Tensor potential data into it
Print(" Converting tensor potential to Epetra matrix...", [0])
potMatrix = EpetraPotential_3()
potMatrix.Setup(psi)
for pot in prop.Propagator.BasePropagator.PotentialList:
localBasisPairs = pot.BasisPairs
potMatrix.AddTensorPotentialData(pot.PotentialData, localBasisPairs, 0)
del pot.PotentialData
potMatrix.GlobalAssemble()
#Setup PIRAM
Print(" Setting up Piram...", [0])
prop.Config.Arpack.matrix_vector_func = matvec
solver = pyprop.PiramSolver(prop)
#Find eigenvalues
Print(" Calculating eigenvalues...", [0])
solver.Solve()
eigs = solver.GetEigenvalues()
Print(" Eigenvalues = %s" % str(eigs), [0])
#Test first eigenvalue
prop.psi.Clear()
tmpPsi = prop.psi.Copy()
solver.SetEigenvector(prop.psi, 0)
prop.psi.Normalize()
matvec(prop.psi, tmpPsi, 0, 0)
eigRes = abs(prop.psi.InnerProduct(tmpPsi) - solver.GetEigenvalues()[0])
Print(" ||H * v - lambda * v|| = %s" % eigRes, [0])
#finish and cleanup
pypar.barrier()
pyprop.Redirect.Disable()
pyprop.PrintOut("\n...done!")
def FindEigenstates(useARPACK=False, **args):
"""
Uses pIRAM to find the the lowest eigenvectors of the
problem specified in **args
"""
prop = SetupProblem(**args)
#use custom initial residual if provided
initialResidual = args.get("initialResidual")
if initialResidual != None:
prop.psi.GetData()[:] = initialResidual.GetData()
#find eigenstates
solver = None
if useARPACK:
solver = pyprop.ArpackSolver(prop)
else:
solver = pyprop.PiramSolver(prop)
solver.Solve()
return solver
def FindEigenvalues(**args): prop = SetupProblem(**args) solver = pyprop.PiramSolver(prop) print "Solving..." solver.Solve() print sort(solver.GetEigenvalues().real) evCount = len(solver.GetEigenvalues()) sortIndex = argsort(solver.GetEigenvalues()) m = 0 for i in sortIndex: shape = prop.psi.GetData().shape prop.psi.GetData()[:] = reshape(solver.GetEigenvector(i), shape) prop.psi.Normalize() print "E%i = %s" % (m, prop.GetEnergyExpectationValue()) m += 1 return solver;
def FindEigenvalues(**args):
prop = SetupProblem(**args)
solver = pyprop.PiramSolver(prop)
solver.Solve()
print solver.GetEigenvalues()
return solver