def __init__(self, S, BuildMasterOnly=True):
"""
Construction : with named arguments only.
Possible constructors from source S :
- Parameters(d) : d is a dict to be copied (no deepcopy, just updated).
- Parameters(f) : f is a string containing the path of a file
The type of the file is determined from the extension:
- .py, .txt : the file is executed in the Parameters
- .xml : to be written
MPI : if BuildMasterOnly is true, the contruction is only made on the master,
the result is then bcasted to all the nodes.
Otherwise, it is done on all nodes (not recommended to read files).
"""
if MPI.IS_MASTER_NODE() or not BuildMasterOnly:
if type(S) == type(''):
# detect the type of the file
try:
extension = S.split('.')[-1].lower()
except IndexError:
raise ValueError, "I am lost : I can not determine the extension of the file !"
if extension in ['py', 'txt']: execfile(S, {}, self)
else: raise ValueError, "Extension of the file not recognized"
else: # S is therefore a dict
try:
self.update(S)
except:
print "Error in Parameter constructor. Is the source an iterable ?"
raise
# end of master only
if BuildMasterOnly: MPI.bcast(self) # bcast it on the nodes
def __should_continue(self,N_Iter_SelfCons_Max) :
""" stop test"""
should_continue = True
if MPI.IS_MASTER_NODE():
if (self.Iteration_Number > N_Iter_SelfCons_Max):
should_continue = False
should_continue = MPI.bcast(should_continue)
return should_continue
def __init__(self, HDFfile, subgroup=None):
"""Initialises the class.
Reads the permutations and rotation matrizes from the file, and constructs the mapping for
the given orbitals. For each orbit a matrix is read!!!
SO: Flag for SO coupled calculations.
SP: Spin polarisation yes/no
"""
assert type(HDFfile) == StringType, "HDFfile must be a filename"
self.HDFfile = HDFfile
thingstoread = [
'Ns', 'Natoms', 'perm', 'orbits', 'SO', 'SP', 'timeinv', 'mat',
'mat_tinv'
]
for it in thingstoread:
exec "self.%s = 0" % it
if (MPI.IS_MASTER_NODE()):
#Read the stuff on master:
ar = HDF_Archive(HDFfile, 'a')
if (subgroup is None):
ar2 = ar
else:
ar2 = ar[subgroup]
for it in thingstoread:
exec "self.%s = ar2['%s']" % (it, it)
del ar2
del ar
#broadcasting
for it in thingstoread:
exec "self.%s = MPI.bcast(self.%s)" % (it, it)
# now define the mapping of orbitals:
# self.map[iorb]=jorb gives the permutation of the orbitals as given in the list, when the
# permutation of the atoms is done:
self.N_orbits = len(self.orbits)
self.map = [[0 for iorb in range(self.N_orbits)]
for iNs in range(self.Ns)]
for iNs in range(self.Ns):
for iorb in range(self.N_orbits):
srch = copy.deepcopy(self.orbits[iorb])
srch[0] = self.perm[iNs][self.orbits[iorb][0] - 1]
self.map[iNs][iorb] = self.orbits.index(srch)
def __repack(self):
"""Calls the h5repack routine, in order to reduce the file size of the hdf5 archive.
Should only be used BEFORE the first invokation of HDF_Archive in the program, otherwise
the hdf5 linking is broken!!!"""
import subprocess
if not (MPI.IS_MASTER_NODE()): return
MPI.report("Repacking the file %s" % self.HDFfile)
retcode = subprocess.call(
["h5repack", "-i%s" % self.HDFfile, "-otemphgfrt.h5"])
if (retcode != 0):
MPI.report("h5repack failed!")
else:
subprocess.call(["mv", "-f", "temphgfrt.h5", "%s" % self.HDFfile])
N_Legendre_Coeffs=50, # Number of Legendre coefficients
Random_Generator_Name='mt19937', # Name of the random number generator
Use_Segment_Picture=True, # Use the segment picture
Measured_Operators={ # Operators to be averaged
'Nimp': N('up', 1) + N('down', 1)
},
Global_Moves=[ # Global move in the QMC
(0.05, lambda (a, alpha, dag): ({
'up': 'down',
'down': 'up'
}[a], alpha, dag))
],
)
# Initialize the non-interacting Green's function S.G0
for spin, g0 in S.G0:
g0 <<= inverse(iOmega_n - e_f - V**2 * Wilson(D))
# Run the solver. The result will be in S.G
S.Solve()
# Save the results in an hdf5 file (only on the master node)
from pytriqs.Base.Archive import HDF_Archive
import pytriqs.Base.Utility.MPI as MPI
if MPI.IS_MASTER_NODE():
Results = HDF_Archive("solution.h5", 'w')
Results["G"] = S.G
Results["Gl"] = S.G_Legendre
Results["Nimp"] = S.Measured_Operators_Results['Nimp']
def convert_DMFT_input(self):
"""
Reads the input files, and stores the data in the HDFfile
"""
if not (MPI.IS_MASTER_NODE()): return # do it only on master:
MPI.report("Reading input from %s..." % self.LDA_file)
# Read and write only on Master!!!
# R is a generator : each R.Next() will return the next number in the file
R = Read_Fortran_File(self.LDA_file)
try:
EnergyUnit = R.next() # read the energy convertion factor
Nk = int(R.next()) # read the number of k points
k_dep_projection = 1
SP = int(R.next()) # flag for spin-polarised calculation
SO = int(R.next()) # flag for spin-orbit calculation
charge_below = R.next() # total charge below energy window
Density_Required = R.next(
) # total density required, for setting the chemical potential
symm_op = 1 # Use symmetry groups for the k-sum
# the information on the non-correlated shells is not important here, maybe skip:
N_shells = int(R.next(
)) # number of shells (e.g. Fe d, As p, O p) in the unit cell,
# corresponds to index R in formulas
# now read the information about the shells:
shells = [[int(R.next()) for i in range(4)]
for icrsh in range(N_shells)
] # reads iatom, sort, l, dim
N_corr_shells = int(R.next(
)) # number of corr. shells (e.g. Fe d, Ce f) in the unit cell,
# corresponds to index R in formulas
# now read the information about the shells:
corr_shells = [[int(R.next()) for i in range(6)]
for icrsh in range(N_corr_shells)
] # reads iatom, sort, l, dim, SO flag, irep
self.inequiv_shells(
corr_shells
) # determine the number of inequivalent correlated shells, has to be known for further reading...
use_rotations = 1
rotmat = [
numpy.identity(corr_shells[icrsh][3], numpy.complex_)
for icrsh in xrange(N_corr_shells)
]
# read the matrices
rotmat_timeinv = [0 for i in range(N_corr_shells)]
for icrsh in xrange(N_corr_shells):
for i in xrange(corr_shells[icrsh][3]): # read real part:
for j in xrange(corr_shells[icrsh][3]):
rotmat[icrsh][i, j] = R.next()
for i in xrange(corr_shells[icrsh][3]): # read imaginary part:
for j in xrange(corr_shells[icrsh][3]):
rotmat[icrsh][i, j] += 1j * R.next()
if (SP == 1): # read time inversion flag:
rotmat_timeinv[icrsh] = int(R.next())
# Read here the infos for the transformation of the basis:
Nreps = [1 for i in range(self.N_inequiv_corr_shells)]
dim_reps = [0 for i in range(self.N_inequiv_corr_shells)]
T = []
for icrsh in range(self.N_inequiv_corr_shells):
Nreps[icrsh] = int(R.next(
)) # number of representatives ("subsets"), e.g. t2g and eg
dim_reps[icrsh] = [int(R.next()) for i in range(Nreps[icrsh])
] # dimensions of the subsets
# The transformation matrix:
# it is of dimension 2l+1, if no SO, and 2*(2l+1) with SO!!
#T = []
#for ish in xrange(self.N_inequiv_corr_shells):
ll = 2 * corr_shells[self.invshellmap[icrsh]][2] + 1
lmax = ll * (corr_shells[self.invshellmap[icrsh]][4] + 1)
T.append(numpy.zeros([lmax, lmax], numpy.complex_))
# now read it from file:
for i in xrange(lmax):
for j in xrange(lmax):
T[icrsh][i, j] = R.next()
for i in xrange(lmax):
for j in xrange(lmax):
T[icrsh][i, j] += 1j * R.next()
# Spin blocks to be read:
Nspinblocs = SP + 1 - SO # number of spins to read for Norbs and Ham, NOT Projectors
# read the list of N_Orbitals for all k points
N_Orbitals = [[0 for isp in range(Nspinblocs)]
for ik in xrange(Nk)]
for isp in range(Nspinblocs):
for ik in xrange(Nk):
N_Orbitals[ik][isp] = int(R.next())
#print N_Orbitals
# Initialise the projectors:
Proj_Mat = [[[
numpy.zeros([corr_shells[icrsh][3], N_Orbitals[ik][isp]],
numpy.complex_) for icrsh in range(N_corr_shells)
] for isp in range(Nspinblocs)] for ik in range(Nk)]
# Read the projectors from the file:
for ik in xrange(Nk):
for icrsh in range(N_corr_shells):
no = corr_shells[icrsh][3]
# first Real part for BOTH spins, due to conventions in dmftproj:
for isp in range(Nspinblocs):
for i in xrange(no):
for j in xrange(N_Orbitals[ik][isp]):
Proj_Mat[ik][isp][icrsh][i, j] = R.next()
# now Imag part:
for isp in range(Nspinblocs):
for i in xrange(no):
for j in xrange(N_Orbitals[ik][isp]):
Proj_Mat[ik][isp][icrsh][i, j] += 1j * R.next()
# now define the arrays for weights and hopping ...
BZ_weights = numpy.ones([Nk], numpy.float_) / float(
Nk) # w(k_index), default normalisation
Hopping = [[
numpy.zeros([N_Orbitals[ik][isp], N_Orbitals[ik][isp]],
numpy.complex_) for isp in range(Nspinblocs)
] for ik in xrange(Nk)]
# weights in the file
for ik in xrange(Nk):
BZ_weights[ik] = R.next()
# if the sum over spins is in the weights, take it out again!!
sm = sum(BZ_weights)
BZ_weights[:] /= sm
# Grab the H
# we use now the convention of a DIAGONAL Hamiltonian!!!!
for isp in range(Nspinblocs):
for ik in xrange(Nk):
no = N_Orbitals[ik][isp]
for i in xrange(no):
Hopping[ik][isp][i, i] = R.next() * EnergyUnit
#keep some things that we need for reading parproj:
self.N_shells = N_shells
self.shells = shells
self.N_corr_shells = N_corr_shells
self.corr_shells = corr_shells
self.Nspinblocs = Nspinblocs
self.N_Orbitals = N_Orbitals
self.Nk = Nk
self.SO = SO
self.SP = SP
self.EnergyUnit = EnergyUnit
except StopIteration: # a more explicit error if the file is corrupted.
raise "SumK_LDA : reading file HMLT_file failed!"
R.close()
#print Proj_Mat[0]
#-----------------------------------------
# Store the input into HDF5:
ar = HDF_Archive(self.HDFfile, 'a')
if not (self.LDASubGrp in ar): ar.create_group(self.LDASubGrp)
# The subgroup containing the data. If it does not exist, it is created.
# If it exists, the data is overwritten!!!
ar[self.LDASubGrp]['EnergyUnit'] = EnergyUnit
ar[self.LDASubGrp]['Nk'] = Nk
ar[self.LDASubGrp]['k_dep_projection'] = k_dep_projection
ar[self.LDASubGrp]['SP'] = SP
ar[self.LDASubGrp]['SO'] = SO
ar[self.LDASubGrp]['charge_below'] = charge_below
ar[self.LDASubGrp]['Density_Required'] = Density_Required
ar[self.LDASubGrp]['symm_op'] = symm_op
ar[self.LDASubGrp]['N_shells'] = N_shells
ar[self.LDASubGrp]['shells'] = shells
ar[self.LDASubGrp]['N_corr_shells'] = N_corr_shells
ar[self.LDASubGrp]['corr_shells'] = corr_shells
ar[self.LDASubGrp]['use_rotations'] = use_rotations
ar[self.LDASubGrp]['rotmat'] = rotmat
ar[self.LDASubGrp]['rotmat_timeinv'] = rotmat_timeinv
ar[self.LDASubGrp]['Nreps'] = Nreps
ar[self.LDASubGrp]['dim_reps'] = dim_reps
ar[self.LDASubGrp]['T'] = T
ar[self.LDASubGrp]['N_Orbitals'] = N_Orbitals
ar[self.LDASubGrp]['Proj_Mat'] = Proj_Mat
ar[self.LDASubGrp]['BZ_weights'] = BZ_weights
ar[self.LDASubGrp]['Hopping'] = Hopping
del ar
# Symmetries are used,
# Now do the symmetries for correlated orbitals:
self.read_Symmetry_input(orbits=corr_shells,
symmfile=self.Symm_file,
SymmSubGrp=self.SymmSubGrp,
SO=SO,
SP=SP)
def read_Symmetry_input(self, orbits, symmfile, SymmSubGrp, SO, SP):
"""
Reads input for the symmetrisations from symmfile, which is case.sympar or case.symqmc.
"""
if not (MPI.IS_MASTER_NODE()): return
MPI.report("Reading symmetry input from %s..." % symmfile)
N_orbits = len(orbits)
R = Read_Fortran_File(symmfile)
try:
Ns = int(R.next()) # Number of symmetry operations
Natoms = int(R.next()) # number of atoms involved
perm = [[int(R.next()) for i in xrange(Natoms)]
for j in xrange(Ns)] # list of permutations of the atoms
if SP:
timeinv = [int(R.next()) for j in xrange(Ns)
] # timeinversion for SO xoupling
else:
timeinv = [0 for j in xrange(Ns)]
# Now read matrices:
mat = []
for iNs in xrange(Ns):
mat.append([
numpy.zeros([orbits[orb][3], orbits[orb][3]],
numpy.complex_) for orb in xrange(N_orbits)
])
for orb in range(N_orbits):
for i in xrange(orbits[orb][3]):
for j in xrange(orbits[orb][3]):
mat[iNs][orb][i, j] = R.next() # real part
for i in xrange(orbits[orb][3]):
for j in xrange(orbits[orb][3]):
mat[iNs][orb][i,
j] += 1j * R.next() # imaginary part
# determine the inequivalent shells:
#SHOULD BE FINALLY REMOVED, PUT IT FOR ALL ORBITALS!!!!!
#self.inequiv_shells(orbits)
mat_tinv = [
numpy.identity(orbits[orb][3], numpy.complex_)
for orb in range(N_orbits)
]
if ((SO == 0) and (SP == 0)):
# here we need an additional time inversion operation, so read it:
for orb in range(N_orbits):
for i in xrange(orbits[orb][3]):
for j in xrange(orbits[orb][3]):
mat_tinv[orb][i, j] = R.next() # real part
for i in xrange(orbits[orb][3]):
for j in xrange(orbits[orb][3]):
mat_tinv[orb][i,
j] += 1j * R.next() # imaginary part
except StopIteration: # a more explicit error if the file is corrupted.
raise "Symmetry : reading file failed!"
R.close()
# Save it to the HDF:
ar = HDF_Archive(self.HDFfile, 'a')
if not (SymmSubGrp in ar): ar.create_group(SymmSubGrp)
thingstowrite = [
'Ns', 'Natoms', 'perm', 'orbits', 'SO', 'SP', 'timeinv', 'mat',
'mat_tinv'
]
for it in thingstowrite:
exec "ar['%s']['%s'] = %s" % (SymmSubGrp, it, it)
del ar
def convert_bands_input(self, BandsSubGrp='SumK_LDA_Bands'):
"""
Converts the input for momentum resolved spectral functions, and stores it in BandsSubGrp in the
HDF5.
"""
if not (MPI.IS_MASTER_NODE()): return
self.BandsSubGrp = BandsSubGrp
MPI.report("Reading bands input from %s..." % self.Band_file)
R = Read_Fortran_File(self.Band_file)
try:
Nk = int(R.next())
# read the list of N_Orbitals for all k points
N_Orbitals = [[0 for isp in range(self.Nspinblocs)]
for ik in xrange(Nk)]
for isp in range(self.Nspinblocs):
for ik in xrange(Nk):
N_Orbitals[ik][isp] = int(R.next())
# Initialise the projectors:
Proj_Mat = [[[
numpy.zeros([self.corr_shells[icrsh][3], N_Orbitals[ik][isp]],
numpy.complex_)
for icrsh in range(self.N_corr_shells)
] for isp in range(self.Nspinblocs)] for ik in range(Nk)]
# Read the projectors from the file:
for ik in xrange(Nk):
for icrsh in range(self.N_corr_shells):
no = self.corr_shells[icrsh][3]
# first Real part for BOTH spins, due to conventions in dmftproj:
for isp in range(self.Nspinblocs):
for i in xrange(no):
for j in xrange(N_Orbitals[ik][isp]):
Proj_Mat[ik][isp][icrsh][i, j] = R.next()
# now Imag part:
for isp in range(self.Nspinblocs):
for i in xrange(no):
for j in xrange(N_Orbitals[ik][isp]):
Proj_Mat[ik][isp][icrsh][i, j] += 1j * R.next()
Hopping = [[
numpy.zeros([N_Orbitals[ik][isp], N_Orbitals[ik][isp]],
numpy.complex_) for isp in range(self.Nspinblocs)
] for ik in xrange(Nk)]
# Grab the H
# we use now the convention of a DIAGONAL Hamiltonian!!!!
for isp in range(self.Nspinblocs):
for ik in xrange(Nk):
no = N_Orbitals[ik][isp]
for i in xrange(no):
Hopping[ik][isp][i, i] = R.next() * self.EnergyUnit
# now read the partial projectors:
N_parproj = [int(R.next()) for i in range(self.N_shells)]
# Initialise P, here a double list of matrices:
Proj_Mat_pc = [[[[
numpy.zeros([self.shells[ish][3], N_Orbitals[ik][isp]],
numpy.complex_) for ir in range(N_parproj[ish])
] for ish in range(self.N_shells)]
for isp in range(self.Nspinblocs)]
for ik in range(Nk)]
for ish in range(self.N_shells):
for ik in xrange(Nk):
for ir in range(N_parproj[ish]):
for isp in range(self.Nspinblocs):
for i in xrange(
self.shells[ish][3]): # read real part:
for j in xrange(N_Orbitals[ik][isp]):
Proj_Mat_pc[ik][isp][ish][ir][
i, j] = R.next()
for i in xrange(self.shells[ish]
[3]): # read imaginary part:
for j in xrange(N_Orbitals[ik][isp]):
Proj_Mat_pc[ik][isp][ish][ir][
i, j] += 1j * R.next()
except StopIteration: # a more explicit error if the file is corrupted.
raise "SumK_LDA : reading file HMLT_file failed!"
R.close()
# reading done!
#-----------------------------------------
# Store the input into HDF5:
ar = HDF_Archive(self.HDFfile, 'a')
if not (self.BandsSubGrp in ar): ar.create_group(self.BandsSubGrp)
# The subgroup containing the data. If it does not exist, it is created.
# If it exists, the data is overwritten!!!
thingstowrite = [
'Nk', 'N_Orbitals', 'Proj_Mat', 'Hopping', 'N_parproj',
'Proj_Mat_pc'
]
for it in thingstowrite:
exec "ar['%s']['%s'] = %s" % (self.BandsSubGrp, it, it)
#ar[self.BandsSubGrp]['Nk'] = Nk
#ar[self.BandsSubGrp]['N_Orbitals'] = N_Orbitals
#ar[self.BandsSubGrp]['Proj_Mat'] = Proj_Mat
#self.Proj_Mat = Proj_Mat
#self.N_Orbitals = N_Orbitals
#self.Nk = Nk
#self.Hopping = Hopping
del ar
def convert_Parproj_input(self,
ParProjSubGrp='SumK_LDA_ParProj',
SymmParSubGrp='SymmPar'):
"""
Reads the input for the partial charges projectors from case.parproj, and stores it in the SymmParSubGrp
group in the HDF5.
"""
if not (MPI.IS_MASTER_NODE()): return
self.ParProjSubGrp = ParProjSubGrp
self.SymmParSubGrp = SymmParSubGrp
MPI.report("Reading parproj input from %s..." % self.Parproj_file)
Dens_Mat_below = [[
numpy.zeros([self.shells[ish][3], self.shells[ish][3]],
numpy.complex_) for ish in range(self.N_shells)
] for isp in range(self.Nspinblocs)]
R = Read_Fortran_File(self.Parproj_file)
#try:
N_parproj = [int(R.next()) for i in range(self.N_shells)]
# Initialise P, here a double list of matrices:
Proj_Mat_pc = [[[[
numpy.zeros([self.shells[ish][3], self.N_Orbitals[ik][isp]],
numpy.complex_) for ir in range(N_parproj[ish])
] for ish in range(self.N_shells)] for isp in range(self.Nspinblocs)]
for ik in range(self.Nk)]
rotmat_all = [
numpy.identity(self.shells[ish][3], numpy.complex_)
for ish in xrange(self.N_shells)
]
rotmat_all_timeinv = [0 for i in range(self.N_shells)]
for ish in range(self.N_shells):
#print ish
# read first the projectors for this orbital:
for ik in xrange(self.Nk):
for ir in range(N_parproj[ish]):
for isp in range(self.Nspinblocs):
for i in xrange(
self.shells[ish][3]): # read real part:
for j in xrange(self.N_Orbitals[ik][isp]):
Proj_Mat_pc[ik][isp][ish][ir][i, j] = R.next()
for isp in range(self.Nspinblocs):
for i in xrange(
self.shells[ish][3]): # read imaginary part:
for j in xrange(self.N_Orbitals[ik][isp]):
Proj_Mat_pc[ik][isp][ish][ir][
i, j] += 1j * R.next()
# now read the Density Matrix for this orbital below the energy window:
for isp in range(self.Nspinblocs):
for i in xrange(self.shells[ish][3]): # read real part:
for j in xrange(self.shells[ish][3]):
Dens_Mat_below[isp][ish][i, j] = R.next()
for isp in range(self.Nspinblocs):
for i in xrange(self.shells[ish][3]): # read imaginary part:
for j in xrange(self.shells[ish][3]):
Dens_Mat_below[isp][ish][i, j] += 1j * R.next()
if (self.SP == 0): Dens_Mat_below[isp][ish] /= 2.0
# Global -> local rotation matrix for this shell:
for i in xrange(self.shells[ish][3]): # read real part:
for j in xrange(self.shells[ish][3]):
rotmat_all[ish][i, j] = R.next()
for i in xrange(self.shells[ish][3]): # read imaginary part:
for j in xrange(self.shells[ish][3]):
rotmat_all[ish][i, j] += 1j * R.next()
#print Dens_Mat_below[0][ish],Dens_Mat_below[1][ish]
if (self.SP):
rotmat_all_timeinv[ish] = int(R.next())
#except StopIteration : # a more explicit error if the file is corrupted.
# raise "SumK_LDA_Wien2k_input: reading file for Projectors failed!"
R.close()
#-----------------------------------------
# Store the input into HDF5:
ar = HDF_Archive(self.HDFfile, 'a')
if not (self.ParProjSubGrp in ar): ar.create_group(self.ParProjSubGrp)
# The subgroup containing the data. If it does not exist, it is created.
# If it exists, the data is overwritten!!!
thingstowrite = [
'Dens_Mat_below', 'N_parproj', 'Proj_Mat_pc', 'rotmat_all',
'rotmat_all_timeinv'
]
for it in thingstowrite:
exec "ar['%s']['%s'] = %s" % (self.ParProjSubGrp, it, it)
del ar
# Symmetries are used,
# Now do the symmetries for all orbitals:
self.read_Symmetry_input(orbits=self.shells,
symmfile=self.Symmpar_file,
SymmSubGrp=self.SymmParSubGrp,
SO=self.SO,
SP=self.SP)
def spaghettis(self,
broadening,
shift=0.0,
plotrange=None,
ishell=None,
invertAkw=False,
Fermisurface=False):
""" Calculates the correlated band structure with a real-frequency self energy.
ATTENTION: Many things from the original input file are are overwritten!!!"""
assert hasattr(self, "Sigmaimp"), "Set Sigma First!!"
thingstoread = [
'Nk', 'N_Orbitals', 'Proj_Mat', 'Hopping', 'N_parproj',
'Proj_Mat_pc'
]
retval = self.read_input_from_HDF(SubGrp=self.Bandsdata,
thingstoread=thingstoread)
if not retval: return retval
if Fermisurface: ishell = None
# print hamiltonian for checks:
if ((self.SP == 1) and (self.SO == 0)):
f1 = open('hamup.dat', 'w')
f2 = open('hamdn.dat', 'w')
for ik in xrange(self.Nk):
for i in xrange(self.N_Orbitals[ik][0]):
f1.write('%s %s\n' %
(ik, self.Hopping[ik][0][i, i].real))
for i in xrange(self.N_Orbitals[ik][1]):
f2.write('%s %s\n' %
(ik, self.Hopping[ik][1][i, i].real))
f1.write('\n')
f2.write('\n')
f1.close()
f2.close()
else:
f = open('ham.dat', 'w')
for ik in xrange(self.Nk):
for i in xrange(self.N_Orbitals[ik][0]):
f.write('%s %s\n' %
(ik, self.Hopping[ik][0][i, i].real))
f.write('\n')
f.close()
#=========================================
# calculate A(k,w):
mu = self.Chemical_Potential
bln = self.blocnames[self.SO]
# init DOS:
M = [x for x in self.Sigmaimp[0].mesh]
N_om = len(M)
if plotrange is None:
omminplot = M[0] - 0.001
ommaxplot = M[N_om - 1] + 0.001
else:
omminplot = plotrange[0]
ommaxplot = plotrange[1]
if (ishell is None):
Akw = {}
for ibn in bln:
Akw[ibn] = numpy.zeros([self.Nk, N_om], numpy.float_)
else:
Akw = {}
for ibn in bln:
Akw[ibn] = numpy.zeros([self.shells[ishell][3], self.Nk, N_om],
numpy.float_)
if Fermisurface:
omminplot = -2.0 * broadening
ommaxplot = 2.0 * broadening
Akw = {}
for ibn in bln:
Akw[ibn] = numpy.zeros([self.Nk, 1], numpy.float_)
if not (ishell is None):
GFStruct_proj = [(al, range(self.shells[ishell][3])) for al in bln]
Gproj = GF(Name_Block_Generator=[
(a, GFBloc_ReFreq(Indices=al, Mesh=self.Sigmaimp[0].mesh))
for a, al in GFStruct_proj
],
Copy=False)
Gproj.zero()
for ik in xrange(self.Nk):
S = self.latticeGF_realfreq(ik=ik, mu=mu, broadening=broadening)
if (ishell is None):
# non-projected A(k,w)
for iom in range(N_om):
if (M[iom] > omminplot) and (M[iom] < ommaxplot):
if Fermisurface:
for sig, gf in S:
Akw[sig][
ik,
0] += gf._data.array[:, :, iom].imag.trace(
) / (-3.1415926535) * (M[1] - M[0])
else:
for sig, gf in S:
Akw[sig][
ik,
iom] += gf._data.array[:, :,
iom].imag.trace(
) / (-3.1415926535)
Akw[sig][
ik,
iom] += ik * shift # shift Akw for plotting in xmgrace
else:
# projected A(k,w):
Gproj.zero()
tmp = Gproj.copy()
for ir in xrange(self.N_parproj[ishell]):
for sig, gf in tmp:
tmp[sig] <<= self.downfold_pc(ik, ir, ishell, sig,
S[sig], gf)
Gproj += tmp
# TO BE FIXED:
# rotate to local frame
#if (self.use_rotations):
# for sig,gf in Gproj: Gproj[sig] <<= self.rotloc(0,gf,direction='toLocal')
for iom in range(N_om):
if (M[iom] > omminplot) and (M[iom] < ommaxplot):
for ish in range(self.shells[ishell][3]):
for ibn in bln:
Akw[ibn][ish, ik,
iom] = Gproj[ibn]._data.array[
ish, ish,
iom].imag / (-3.1415926535)
# END k-LOOP
if (MPI.IS_MASTER_NODE()):
if (ishell is None):
for ibn in bln:
# loop over GF blocs:
if (invertAkw):
maxAkw = Akw[ibn].max()
minAkw = Akw[ibn].min()
# open file for storage:
if Fermisurface:
f = open('FS_' + ibn + '.dat', 'w')
else:
f = open('Akw_' + ibn + '.dat', 'w')
for ik in range(self.Nk):
if Fermisurface:
if (invertAkw):
Akw[ibn][ik, 0] = 1.0 / (minAkw - maxAkw) * (
Akw[ibn][ik, iom] - maxAkw)
f.write('%s %s\n' % (ik, Akw[ibn][ik, 0]))
else:
for iom in range(N_om):
if (M[iom] > omminplot) and (M[iom] <
ommaxplot):
if (invertAkw):
Akw[ibn][
ik,
iom] = 1.0 / (minAkw - maxAkw) * (
Akw[ibn][ik, iom] - maxAkw)
if (shift > 0.0001):
f.write('%s %s\n' %
(M[iom], Akw[ibn][ik, iom]))
else:
f.write(
'%s %s %s\n' %
(ik, M[iom], Akw[ibn][ik, iom]))
f.write('\n')
f.close()
else:
for ibn in bln:
for ish in range(self.shells[ishell][3]):
if (invertAkw):
maxAkw = Akw[ibn][ish, :, :].max()
minAkw = Akw[ibn][ish, :, :].min()
f = open('Akw_' + ibn + '_proj' + str(ish) + '.dat',
'w')
for ik in range(self.Nk):
for iom in range(N_om):
if (M[iom] > omminplot) and (M[iom] <
ommaxplot):
if (invertAkw):
Akw[ibn][ish, ik, iom] = 1.0 / (
minAkw - maxAkw
) * (Akw[ibn][ish, ik, iom] - maxAkw)
if (shift > 0.0001):
f.write(
'%s %s\n' %
(M[iom], Akw[ibn][ish, ik, iom]))
else:
f.write('%s %s %s\n' %
(ik, M[iom], Akw[ibn][ish, ik,
iom]))
f.write('\n')
f.close()
def DOSpartial(self, broadening=0.01):
"""calculates the orbitally-resolved DOS"""
assert hasattr(self, "Sigmaimp"), "Set Sigma First!!"
#thingstoread = ['Dens_Mat_below','N_parproj','Proj_Mat_pc','rotmat_all']
#retval = self.read_input_from_HDF(SubGrp=self.ParProjdata, thingstoread=thingstoread)
retval = self.read_ParProj_input_from_HDF()
if not retval: return retval
if self.symm_op:
self.Symm_par = Symmetry(self.HDFfile, subgroup=self.Symmpardata)
mu = self.Chemical_Potential
GFStruct_proj = [[(al, range(self.shells[i][3]))
for al in self.blocnames[self.SO]]
for i in xrange(self.N_shells)]
Gproj = [
GF(Name_Block_Generator=[
(a, GFBloc_ReFreq(Indices=al, Mesh=self.Sigmaimp[0].mesh))
for a, al in GFStruct_proj[ish]
],
Copy=False) for ish in xrange(self.N_shells)
]
for ish in range(self.N_shells):
Gproj[ish].zero()
Msh = [x for x in self.Sigmaimp[0].mesh]
N_om = len(Msh)
DOS = {}
for bn in self.blocnames[self.SO]:
DOS[bn] = numpy.zeros([N_om], numpy.float_)
DOSproj = [{} for ish in range(self.N_shells)]
DOSproj_orb = [{} for ish in range(self.N_shells)]
for ish in range(self.N_shells):
for bn in self.blocnames[self.SO]:
dl = self.shells[ish][3]
DOSproj[ish][bn] = numpy.zeros([N_om], numpy.float_)
DOSproj_orb[ish][bn] = numpy.zeros([dl, dl, N_om],
numpy.float_)
ikarray = numpy.array(range(self.Nk))
for ik in MPI.slice_array(ikarray):
S = self.latticeGF_realfreq(ik=ik, mu=mu, broadening=broadening)
S *= self.BZ_weights[ik]
# non-projected DOS
for iom in range(N_om):
for sig, gf in S:
DOS[sig][iom] += gf._data.array[:, :, iom].imag.trace() / (
-3.1415926535)
#projected DOS:
for ish in xrange(self.N_shells):
tmp = Gproj[ish].copy()
for ir in xrange(self.N_parproj[ish]):
for sig, gf in tmp:
tmp[sig] <<= self.downfold_pc(ik, ir, ish, sig, S[sig],
gf)
Gproj[ish] += tmp
# collect data from MPI:
for sig in DOS:
DOS[sig] = MPI.all_reduce(MPI.world, DOS[sig], lambda x, y: x + y)
for ish in xrange(self.N_shells):
Gproj[ish] <<= MPI.all_reduce(MPI.world, Gproj[ish],
lambda x, y: x + y)
MPI.barrier()
if (self.symm_op != 0): Gproj = self.Symm_par.symmetrise(Gproj)
# rotation to local coord. system:
if (self.use_rotations):
for ish in xrange(self.N_shells):
for sig, gf in Gproj[ish]:
Gproj[ish][sig] <<= self.rotloc_all(ish,
gf,
direction='toLocal')
for ish in range(self.N_shells):
for sig, gf in Gproj[ish]:
for iom in range(N_om):
DOSproj[ish][sig][
iom] += gf._data.array[:, :, iom].imag.trace() / (
-3.1415926535)
DOSproj_orb[ish][
sig][:, :, :] += gf._data.array[:, :, :].imag / (
-3.1415926535)
if (MPI.IS_MASTER_NODE()):
# output to files
for bn in self.blocnames[self.SO]:
f = open('./DOScorr%s.dat' % bn, 'w')
for i in range(N_om):
f.write("%s %s\n" % (Msh[i], DOS[bn][i]))
f.close()
# partial
for ish in range(self.N_shells):
f = open('DOScorr%s_proj%s.dat' % (bn, ish), 'w')
for i in range(N_om):
f.write("%s %s\n" % (Msh[i], DOSproj[ish][bn][i]))
f.close()
for i in range(self.shells[ish][3]):
for j in range(i, self.shells[ish][3]):
Fname = './DOScorr' + bn + '_proj' + str(
ish) + '_' + str(i) + '_' + str(j) + '.dat'
f = open(Fname, 'w')
for iom in range(N_om):
f.write("%s %s\n" %
(Msh[iom], DOSproj_orb[ish][bn][i, j,
iom]))
f.close()
def check_inputDOS(self, ommin, ommax, N_om, Beta=10, broadening=0.01):
delta_om = (ommax - ommin) / (N_om - 1)
Mesh = numpy.zeros([N_om], numpy.float_)
DOS = {}
for bn in self.blocnames[self.SO]:
DOS[bn] = numpy.zeros([N_om], numpy.float_)
DOSproj = [{} for icrsh in range(self.N_inequiv_corr_shells)]
DOSproj_orb = [{} for icrsh in range(self.N_inequiv_corr_shells)]
for icrsh in range(self.N_inequiv_corr_shells):
for bn in self.blocnames[self.corr_shells[self.invshellmap[icrsh]]
[4]]:
dl = self.corr_shells[self.invshellmap[icrsh]][3]
DOSproj[icrsh][bn] = numpy.zeros([N_om], numpy.float_)
DOSproj_orb[icrsh][bn] = numpy.zeros([dl, dl, N_om],
numpy.float_)
for i in range(N_om):
Mesh[i] = ommin + delta_om * i
# init:
Gloc = []
for icrsh in range(self.N_corr_shells):
b_list = [a for a, al in self.GFStruct_corr[icrsh]]
glist = lambda: [
GFBloc_ReFreq(Indices=al, Beta=Beta, MeshArray=Mesh)
for a, al in self.GFStruct_corr[icrsh]
]
Gloc.append(GF(NameList=b_list, BlockList=glist(), Copy=False))
for icrsh in xrange(self.N_corr_shells):
Gloc[icrsh].zero() # initialize to zero
for ik in xrange(self.Nk):
Gupf = self.latticeGF_realfreq(ik=ik,
mu=self.Chemical_Potential,
broadening=broadening,
Beta=Beta,
Mesh=Mesh,
withSigma=False)
Gupf *= self.BZ_weights[ik]
# non-projected DOS
for iom in range(N_om):
for sig, gf in Gupf:
asd = gf._data.array[:, :,
iom].imag.trace() / (-3.1415926535)
DOS[sig][iom] += asd
for icrsh in xrange(self.N_corr_shells):
tmp = Gloc[icrsh].copy()
for sig, gf in tmp:
tmp[sig] <<= self.downfold(ik, icrsh, sig, Gupf[sig],
gf) # downfolding G
Gloc[icrsh] += tmp
if (self.symm_op != 0): Gloc = self.Symm_corr.symmetrise(Gloc)
if (self.use_rotations):
for icrsh in xrange(self.N_corr_shells):
for sig, gf in Gloc[icrsh]:
Gloc[icrsh][sig] <<= self.rotloc(icrsh,
gf,
direction='toLocal')
# Gloc can now also be used to look at orbitally resolved quantities
for ish in range(self.N_inequiv_corr_shells):
for sig, gf in Gloc[self.invshellmap[ish]]: # loop over spins
for iom in range(N_om):
DOSproj[ish][sig][
iom] += gf._data.array[:, :, iom].imag.trace() / (
-3.1415926535)
DOSproj_orb[ish][
sig][:, :, :] += gf._data.array[:, :, :].imag / (
-3.1415926535)
# output:
if (MPI.IS_MASTER_NODE()):
for bn in self.blocnames[self.SO]:
f = open('DOS%s.dat' % bn, 'w')
for i in range(N_om):
f.write("%s %s\n" % (Mesh[i], DOS[bn][i]))
f.close()
for ish in range(self.N_inequiv_corr_shells):
f = open('DOS%s_proj%s.dat' % (bn, ish), 'w')
for i in range(N_om):
f.write("%s %s\n" % (Mesh[i], DOSproj[ish][bn][i]))
f.close()
for i in range(self.corr_shells[self.invshellmap[ish]][3]):
for j in range(
i, self.corr_shells[self.invshellmap[ish]][3]):
Fname = 'DOS' + bn + '_proj' + str(
ish) + '_' + str(i) + '_' + str(j) + '.dat'
f = open(Fname, 'w')
for iom in range(N_om):
f.write("%s %s\n" %
(Mesh[iom], DOSproj_orb[ish][bn][i, j,
iom]))
f.close()
