def Dens(mu):
dens = SK(mu=mu, Sigma=Sigma_lat).total_density()
if abs(dens.imag) > 1e-20:
mpi.report(
"Warning: Imaginary part of density will be ignored ({})".format(
str(abs(dens.imag))))
return dens.real
def Dens(mu):
dens = 2 * extract_Gloc(mu)['nambu'][:4, :4].total_density()
if abs(dens.imag) > 1e-20:
mpi.report(
"Warning: Imaginary part of density will be ignored ({})".
format(str(abs(dens.imag))))
return dens.real
def __call__(self, prop_to_be_diagonal = 'eal'):
'''Calculates the diagonalisation.'''
if (prop_to_be_diagonal=='eal'):
eal = self.SK.eff_atomic_levels()[0]
elif (prop_to_be_diagonal=='dm'):
eal = self.SK.simple_point_dens_mat()[0]
else:
mpi.report("Not a valid quantitiy to be diagonal! Choices are 'eal' or 'dm'")
return 0
if (self.SK.SO==0):
self.eig,self.w = numpy.linalg.eigh(eal['up'])
# now calculate new Transformation matrix
self.T = numpy.dot(self.T.transpose().conjugate(),self.w).conjugate().transpose()
#return numpy.dot(self.w.transpose().conjugate(),numpy.dot(eal['up'],self.w))
else:
self.eig,self.w = numpy.linalg.eigh(eal['ud'])
# now calculate new Transformation matrix
self.T = numpy.dot(self.T.transpose().conjugate(),self.w).conjugate().transpose()
#MPI.report("SO not implemented yet!")
#return 0
# measure for the 'unity' of the transformation:
wsqr = sum(abs(self.w.diagonal())**2)/self.w.diagonal().size
return wsqr
def repack(self):
"""
Calls the h5repack routine in order to reduce the file size of the hdf5 archive.
Note
----
Should only be used before the first invokation of HDFArchive in the program,
otherwise the hdf5 linking will be broken.
"""
import subprocess
if not (mpi.is_master_node()):
return
mpi.report("Repacking the file %s" % self.hdf_file)
retcode = subprocess.call([
hdf5_command_path + "/h5repack",
"-i%s" % self.hdf_file, "-otemphgfrt.h5"
])
if retcode != 0:
mpi.report("h5repack failed!")
else:
subprocess.call(["mv", "-f", "temphgfrt.h5", "%s" % self.hdf_file])
def __init__(self, SK=None, hdf_datafile=None):
"""
Initialization of the class. There are two ways to do so:
- existing SumkLDA class : when you have an existing SumkLDA instance
- from hdf5 archive : when you want to use data from hdf5 archive
Giving the class instance overrides giving the string for the hdf5 archive.
Parameters
----------
SK : class SumkLDA, optional
Existing instance of SumkLDA class.
hdf5_datafile : string, optional
Name of hdf5 archive to be used.
"""
if SK is None:
# build our own SK instance
if hdf_datafile is None:
mpi.report("trans_basis: give SK instance or HDF filename!")
return 0
Converter = Wien2kConverter(filename=hdf_datafile, repacking=False)
Converter.convert_dft_input()
del Converter
self.SK = SumkDFT(hdf_file=hdf_datafile + ".h5", use_dft_blocks=False)
else:
self.SK = SK
self.T = copy.deepcopy(self.SK.T[0])
self.w = numpy.identity(SK.corr_shells[0]["dim"])
def __init__(self,
Beta,
Uint,
JHund,
l,
Nmsb=1025,
T=None,
UseSpinOrbit=False,
Verbosity=0):
Solver.__init__(self,
beta=Beta,
l=l,
n_msb=Nmsb,
use_spin_orbit=UseSpinOrbit)
self.Uint = Uint
self.JHund = JHund
self.T = T
self.Verbosity = Verbosity
msg = """
**********************************************************************************
Warning: You are using the old constructor for the solver. Beware that this will
be deprecated in future versions. Please check the documentation.
**********************************************************************************
"""
mpi.report(msg)
def __init__(self, SK=None, hdf_datafile=None):
"""
Initialization of the class. There are two ways to do so:
- existing SumkLDA class : when you have an existing SumkLDA instance
- from hdf5 archive : when you want to use data from hdf5 archive
Giving the class instance overrides giving the string for the hdf5 archive.
Parameters
----------
SK : class SumkLDA, optional
Existing instance of SumkLDA class.
hdf5_datafile : string, optional
Name of hdf5 archive to be used.
"""
if SK is None:
# build our own SK instance
if hdf_datafile is None:
mpi.report("trans_basis: give SK instance or HDF filename!")
return 0
Converter = Wien2kConverter(filename=hdf_datafile, repacking=False)
Converter.convert_dft_input()
del Converter
self.SK = SumkDFT(hdf_file=hdf_datafile + '.h5',
use_dft_blocks=False)
else:
self.SK = SK
self.T = copy.deepcopy(self.SK.T[0])
self.w = numpy.identity(SK.corr_shells[0]['dim'])
def __init__(self, Beta, GFstruct, N_Matsubara_Frequencies=1025, **param):
Solver.__init__(self, beta=Beta, gf_struct=GFstruct, n_w=N_Matsubara_Frequencies)
self.params = param
self.gen_keys = copy.deepcopy(self.__dict__)
msg = """
**********************************************************************************
Warning: You are using the old constructor for the solver. Beware that this will
be deprecated in future versions. Please check the documentation.
**********************************************************************************
"""
mpi.report(msg)
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 HDFArchive 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.hdf_file)
retcode = subprocess.call(["h5repack","-i%s"%self.hdf_file, "-otemphgfrt.h5"])
if (retcode!=0):
mpi.report("h5repack failed!")
else:
subprocess.call(["mv","-f","temphgfrt.h5","%s"%self.hdf_file])
def __init__(self, Beta, GFstruct, N_Matsubara_Frequencies=1025, **param):
Solver.__init__(self,
beta=Beta,
gf_struct=GFstruct,
n_w=N_Matsubara_Frequencies)
self.params = param
self.gen_keys = copy.deepcopy(self.__dict__)
msg = """
**********************************************************************************
Warning: You are using the old constructor for the solver. Beware that this will
be deprecated in future versions. Please check the documentation.
**********************************************************************************
"""
mpi.report(msg)
def __init__(self, Beta, Uint, JHund, l, Nmsb=1025, T=None, UseSpinOrbit=False, Verbosity=0):
Solver.__init__(self, beta=Beta, l=l, n_msb=Nmsb, use_spin_orbit=UseSpinOrbit)
self.Uint = Uint
self.JHund = JHund
self.T = T
self.Verbosity = Verbosity
msg = """
**********************************************************************************
Warning: You are using the old constructor for the solver. Beware that this will
be deprecated in future versions. Please check the documentation.
**********************************************************************************
"""
mpi.report(msg)
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 HDFArchive 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.hdf_file)
retcode = subprocess.call(
["h5repack", "-i%s" % self.hdf_file, "-otemphgfrt.h5"])
if (retcode != 0):
mpi.report("h5repack failed!")
else:
subprocess.call(["mv", "-f", "temphgfrt.h5", "%s" % self.hdf_file])
def read_input_from_hdf(self, subgrp, things_to_read, optional_things=[]):
"""
Reads data from the HDF file
"""
retval = True
# init variables on all nodes:
for it in things_to_read: exec "self.%s = 0"%it
for it in optional_things: exec "self.%s = 0"%it
if (mpi.is_master_node()):
ar=HDFArchive(self.hdf_file,'a')
if (subgrp in ar):
# first read the necessary things:
for it in things_to_read:
if (it in ar[subgrp]):
exec "self.%s = ar['%s']['%s']"%(it,subgrp,it)
else:
mpi.report("Loading %s failed!"%it)
retval = False
if ((retval) and (len(optional_things)>0)):
# if necessary things worked, now read optional things:
retval = {}
for it in optional_things:
if (it in ar[subgrp]):
exec "self.%s = ar['%s']['%s']"%(it,subgrp,it)
retval['%s'%it] = True
else:
retval['%s'%it] = False
else:
mpi.report("Loading failed: No %s subgroup in HDF5!"%subgrp)
retval = False
del ar
# now do the broadcasting:
for it in things_to_read: exec "self.%s = mpi.bcast(self.%s)"%(it,it)
for it in optional_things: exec "self.%s = mpi.bcast(self.%s)"%(it,it)
retval = mpi.bcast(retval)
return retval
def fit_tails(self):
"""Fits the tails using the constant value for the Re Sigma calculated from F=Sigma*G.
Works only for blocks of size one."""
#if (len(self.gf_struct)==2*self.n_orb):
if (self.blocssizeone):
spinblocs = [v for v in self.map]
mpi.report("Fitting tails manually")
known_coeff = numpy.zeros([1,1,2],numpy.float_)
msh = [x.imag for x in self.G[self.map[spinblocs[0]][0]].mesh ]
fit_start = msh[self.fitting_Frequency_Start]
fit_stop = msh[self.N_Frequencies_Accumulated]
# Fit the tail of G just to get the density
for n,g in self.G:
g.fitTail([[[0,0,1]]],7,fit_start,2*fit_stop)
densmat = self.G.density()
for sig1 in spinblocs:
for i in range(self.n_orb):
coeff = 0.0
for sig2 in spinblocs:
for j in range(self.n_orb):
if (sig1==sig2):
coeff += self.U[self.offset+i,self.offset+j] * densmat[self.map[sig1][j]][0,0].real
else:
coeff += self.Up[self.offset+i,self.offset+j] * densmat[self.map[sig2][j]][0,0].real
known_coeff[0,0,1] = coeff
self.Sigma[self.map[sig1][i]].fitTail(fixed_coef = known_coeff, order_max = 3, fit_start = fit_start, fit_stop = fit_stop)
else:
for n,sig in self.Sigma:
known_coeff = numpy.zeros([sig.N1,sig.N2,1],numpy.float_)
msh = [x.imag for x in sig.mesh]
fit_start = msh[self.fitting_Frequency_Start]
fit_stop = msh[self.N_Frequencies_Accumulated]
sig.fitTail(fixed_coef = known_coeff, order_max = 3, fit_start = fit_start, fit_stop = fit_stop)
def calculate_diagonalisation_matrix(self, prop_to_be_diagonal='eal'):
"""
Calculates the diagonalisation matrix w, and stores it as member of the class.
Parameters
----------
prop_to_be_diagonal : string, optional
Defines the property to be diagonalized.
- 'eal' : local hamiltonian (i.e. crystal field)
- 'dm' : local density matrix
Returns
-------
wsqr : double
Measure for the degree of rotation done by the diagonalisation. wsqr=1 means no rotation.
"""
if prop_to_be_diagonal == 'eal':
prop = self.SK.eff_atomic_levels()[0]
elif prop_to_be_diagonal == 'dm':
prop = self.SK.density_matrix(method='using_point_integration')[0]
else:
mpi.report(
"trans_basis: not a valid quantitiy to be diagonal. Choices are 'eal' or 'dm'."
)
return 0
if self.SK.SO == 0:
self.eig, self.w = numpy.linalg.eigh(prop['up'])
# calculate new Transformation matrix
self.T = numpy.dot(self.T.transpose().conjugate(),
self.w).conjugate().transpose()
else:
self.eig, self.w = numpy.linalg.eigh(prop['ud'])
# calculate new Transformation matrix
self.T = numpy.dot(self.T.transpose().conjugate(),
self.w).conjugate().transpose()
# measure for the 'unity' of the transformation:
wsqr = sum(abs(self.w.diagonal())**2) / self.w.diagonal().size
return wsqr
def __init__(self, SK=None, hdf_datafile=None):
'''Inits the class by reading the input.'''
if (SK==None):
# build our own SK instance
if (hdf_datafile==None):
mpi.report("Give SK instance or HDF filename!")
return 0
Converter = Wien2kConverter(filename=hdf_datafile,repacking=False)
Converter.convert_dmft_input()
del Converter
self.SK = SumkLDA(hdf_file=hdf_datafile+'.h5',use_lda_blocks=False)
else:
self.SK = SK
self.T = copy.deepcopy(self.SK.T[0])
self.w = numpy.identity(SK.corr_shells[0][3])
def calculate_diagonalisation_matrix(self, prop_to_be_diagonal='eal'):
"""
Calculates the diagonalisation matrix w, and stores it as member of the class.
Parameters
----------
prop_to_be_diagonal : string, optional
Defines the property to be diagonalized.
- 'eal' : local hamiltonian (i.e. crystal field)
- 'dm' : local density matrix
Returns
-------
wsqr : double
Measure for the degree of rotation done by the diagonalisation. wsqr=1 means no rotation.
"""
if prop_to_be_diagonal == 'eal':
prop = self.SK.eff_atomic_levels()[0]
elif prop_to_be_diagonal == 'dm':
prop = self.SK.density_matrix(method='using_point_integration')[0]
else:
mpi.report(
"trans_basis: not a valid quantitiy to be diagonal. Choices are 'eal' or 'dm'.")
return 0
if self.SK.SO == 0:
self.eig, self.w = numpy.linalg.eigh(prop['up'])
# calculate new Transformation matrix
self.T = numpy.dot(self.T.transpose().conjugate(),
self.w).conjugate().transpose()
else:
self.eig, self.w = numpy.linalg.eigh(prop['ud'])
# calculate new Transformation matrix
self.T = numpy.dot(self.T.transpose().conjugate(),
self.w).conjugate().transpose()
# measure for the 'unity' of the transformation:
wsqr = sum(abs(self.w.diagonal())**2) / self.w.diagonal().size
return wsqr
def solve_self_consistent_dmft(p):
ps = []
for dmft_iter in xrange(p.n_iter):
mpi.report('--> DMFT Iteration: {:d}'.format(p.iter))
p = dmft_self_consistent_step(p)
ps.append(p)
mpi.report('--> DMFT Convergence: dG_l = {:f}'.format(p.dG_l))
if p.dG_l < p.G_l_tol: break
if dmft_iter >= p.n_iter - 1: mpi.report('--> Warning: DMFT Not converged!')
else: mpi.report('--> DMFT Converged: dG_l = {:f}'.format(p.dG_l))
return ps
def repack(self):
"""
Calls the h5repack routine in order to reduce the file size of the hdf5 archive.
Note
----
Should only be used before the first invokation of HDFArchive in the program,
otherwise the hdf5 linking will be broken.
"""
import subprocess
if not (mpi.is_master_node()): return
mpi.report("Repacking the file %s"%self.hdf_file)
retcode = subprocess.call([hdf5_command_path+"/h5repack","-i%s"%self.hdf_file,"-otemphgfrt.h5"])
if retcode != 0:
mpi.report("h5repack failed!")
else:
subprocess.call(["mv","-f","temphgfrt.h5","%s"%self.hdf_file])
def __init__(self, Beta, Norb, U_interact=None, J_Hund=None, GFStruct=False, map=False, use_spinflip=False,
useMatrix = True, l=2, T=None, dimreps=None, irep=None, deg_orbs = [], Sl_Int = None):
SolverMultiBand.__init__(self, beta=Beta, n_orb=Norb, gf_struct=GFStruct, map=map)
self.U_interact = U_interact
self.J_Hund = J_Hund
self.use_spinflip = use_spinflip
self.useMatrix = useMatrix
self.l = l
self.T = T
self.dimreps = dimreps
self.irep = irep
self.deg_orbs = deg_orbs
self.Sl_Int = Sl_Int
self.gen_keys = copy.deepcopy(self.__dict__)
msg = """
**********************************************************************************
Warning: You are using the old constructor for the solver. Beware that this will
be deprecated in future versions. Please check the documentation.
**********************************************************************************
"""
mpi.report(msg)
def transport_distribution(self, beta, directions=['xx'], energy_window=None, Om_mesh=[0.0], with_Sigma=False, n_om=None, broadening=0.0):
r"""
Calculates the transport distribution
.. math::
\Gamma_{\alpha\beta}\left(\omega+\Omega/2, \omega-\Omega/2\right) = \frac{1}{V} \sum_k Tr\left(v_{k,\alpha}A_{k}(\omega+\Omega/2)v_{k,\beta}A_{k}\left(\omega-\Omega/2\right)\right)
in the direction :math:`\alpha\beta`. The velocities :math:`v_{k}` are read from the transport subgroup of the hdf5 archive.
Parameters
----------
beta : double
Inverse temperature :math:`\beta`.
directions : list of double, optional
:math:`\alpha\beta` e.g.: ['xx','yy','zz','xy','xz','yz'].
energy_window : list of double, optional
Specifies the upper and lower limit of the frequency integration for :math:`\Omega=0.0`. The window is automatically enlarged by the largest :math:`\Omega` value,
hence the integration is performed in the interval [energy_window[0]-max(Om_mesh), energy_window[1]+max(Om_mesh)].
Om_mesh : list of double, optional
:math:`\Omega` frequency mesh of the optical conductivity. For the conductivity and the Seebeck coefficient :math:`\Omega=0.0` has to be
part of the mesh. In the current version Om_mesh is repined to the mesh provided by the self-energy! The actual mesh is printed on the screen and stored as
member Om_mesh.
with_Sigma : boolean, optional
Determines whether the calculation is performed with or without self energy. If this parameter is set to False the self energy is set to zero (i.e. the DFT band
structure :math:`A(k,\omega)` is used). Note: For with_Sigma=False it is necessary to specify the parameters energy_window, n_om and broadening.
n_om : integer, optional
Number of equidistant frequency points in the interval [energy_window[0]-max(Om_mesh), energy_window[1]+max(Om_mesh)]. This parameters is only used if
with_Sigma = False.
broadening : double, optional
Lorentzian broadening. It is necessary to specify the boradening if with_Sigma = False, otherwise this parameter can be set to 0.0.
"""
# Check if wien converter was called and read transport subgroup form
# hdf file
if mpi.is_master_node():
ar = HDFArchive(self.hdf_file, 'r')
if not (self.transp_data in ar):
raise IOError, "transport_distribution: No %s subgroup in hdf file found! Call convert_transp_input first." % self.transp_data
# check if outputs file was converted
if not ('n_symmetries' in ar['dft_misc_input']):
raise IOError, "transport_distribution: n_symmetries missing. Check if case.outputs file is present and call convert_misc_input() or convert_dft_input()."
self.read_transport_input_from_hdf()
if mpi.is_master_node():
# k-dependent-projections.
assert self.k_dep_projection == 1, "transport_distribution: k dependent projection is not implemented!"
# positive Om_mesh
assert all(
Om >= 0.0 for Om in Om_mesh), "transport_distribution: Om_mesh should not contain negative values!"
# Check if energy_window is sufficiently large and correct
if (energy_window[0] >= energy_window[1] or energy_window[0] >= 0 or energy_window[1] <= 0):
assert 0, "transport_distribution: energy_window wrong!"
if (abs(self.fermi_dis(energy_window[0], beta) * self.fermi_dis(-energy_window[0], beta)) > 1e-5
or abs(self.fermi_dis(energy_window[1], beta) * self.fermi_dis(-energy_window[1], beta)) > 1e-5):
mpi.report(
"\n####################################################################")
mpi.report(
"transport_distribution: WARNING - energy window might be too narrow!")
mpi.report(
"####################################################################\n")
# up and down are equivalent if SP = 0
n_inequiv_spin_blocks = self.SP + 1 - self.SO
self.directions = directions
dir_to_int = {'x': 0, 'y': 1, 'z': 2}
# calculate A(k,w)
#######################################
# Define mesh for Green's function and in the specified energy window
if (with_Sigma == True):
self.omega = numpy.array([round(x.real, 12)
for x in self.Sigma_imp_w[0].mesh])
mesh = None
mu = self.chemical_potential
n_om = len(self.omega)
mpi.report("Using omega mesh provided by Sigma!")
if energy_window is not None:
# Find according window in Sigma mesh
ioffset = numpy.sum(
self.omega < energy_window[0] - max(Om_mesh))
self.omega = self.omega[numpy.logical_and(self.omega >= energy_window[
0] - max(Om_mesh), self.omega <= energy_window[1] + max(Om_mesh))]
n_om = len(self.omega)
# Truncate Sigma to given omega window
# In the future there should be an option in gf to manipulate the mesh (e.g. truncate) directly.
# For now we stick with this:
for icrsh in range(self.n_corr_shells):
Sigma_save = self.Sigma_imp_w[icrsh].copy()
spn = self.spin_block_names[self.corr_shells[icrsh]['SO']]
glist = lambda: [GfReFreq(indices=inner, window=(self.omega[
0], self.omega[-1]), n_points=n_om) for block, inner in self.gf_struct_sumk[icrsh]]
self.Sigma_imp_w[icrsh] = BlockGf(
name_list=spn, block_list=glist(), make_copies=False)
for i, g in self.Sigma_imp_w[icrsh]:
for iL in g.indices:
for iR in g.indices:
for iom in xrange(n_om):
g.data[iom, iL, iR] = Sigma_save[
i].data[ioffset + iom, iL, iR]
else:
assert n_om is not None, "transport_distribution: Number of omega points (n_om) needed to calculate transport distribution!"
assert energy_window is not None, "transport_distribution: Energy window needed to calculate transport distribution!"
assert broadening != 0.0 and broadening is not None, "transport_distribution: Broadening necessary to calculate transport distribution!"
self.omega = numpy.linspace(
energy_window[0] - max(Om_mesh), energy_window[1] + max(Om_mesh), n_om)
mesh = [energy_window[0] -
max(Om_mesh), energy_window[1] + max(Om_mesh), n_om]
mu = 0.0
# Define mesh for optic conductivity
d_omega = round(numpy.abs(self.omega[0] - self.omega[1]), 12)
iOm_mesh = numpy.array([round((Om / d_omega), 0) for Om in Om_mesh])
self.Om_mesh = iOm_mesh * d_omega
if mpi.is_master_node():
print "Chemical potential: ", mu
print "Using n_om = %s points in the energy_window [%s,%s]" % (n_om, self.omega[0], self.omega[-1]),
print "where the omega vector is:"
print self.omega
print "Calculation requested for Omega mesh: ", numpy.array(Om_mesh)
print "Omega mesh automatically repined to: ", self.Om_mesh
self.Gamma_w = {direction: numpy.zeros(
(len(self.Om_mesh), n_om), dtype=numpy.float_) for direction in self.directions}
# Sum over all k-points
ikarray = numpy.array(range(self.n_k))
for ik in mpi.slice_array(ikarray):
# Calculate G_w for ik and initialize A_kw
G_w = self.lattice_gf(ik, mu, iw_or_w="w", beta=beta,
broadening=broadening, mesh=mesh, with_Sigma=with_Sigma)
A_kw = [numpy.zeros((self.n_orbitals[ik][isp], self.n_orbitals[ik][isp], n_om), dtype=numpy.complex_)
for isp in range(n_inequiv_spin_blocks)]
for isp in range(n_inequiv_spin_blocks):
# copy data from G_w (swapaxes is used to have omega in the 3rd
# dimension)
A_kw[isp] = copy.deepcopy(G_w[self.spin_block_names[self.SO][
isp]].data.swapaxes(0, 1).swapaxes(1, 2))
# calculate A(k,w) for each frequency
for iw in xrange(n_om):
A_kw[isp][:, :, iw] = -1.0 / (2.0 * numpy.pi * 1j) * (
A_kw[isp][:, :, iw] - numpy.conjugate(numpy.transpose(A_kw[isp][:, :, iw])))
b_min = max(self.band_window[isp][
ik, 0], self.band_window_optics[isp][ik, 0])
b_max = min(self.band_window[isp][
ik, 1], self.band_window_optics[isp][ik, 1])
A_i = slice(
b_min - self.band_window[isp][ik, 0], b_max - self.band_window[isp][ik, 0] + 1)
v_i = slice(b_min - self.band_window_optics[isp][
ik, 0], b_max - self.band_window_optics[isp][ik, 0] + 1)
# loop over all symmetries
for R in self.rot_symmetries:
# get transformed velocity under symmetry R
vel_R = copy.deepcopy(self.velocities_k[isp][ik])
for nu1 in range(self.band_window_optics[isp][ik, 1] - self.band_window_optics[isp][ik, 0] + 1):
for nu2 in range(self.band_window_optics[isp][ik, 1] - self.band_window_optics[isp][ik, 0] + 1):
vel_R[nu1][nu2][:] = numpy.dot(
R, vel_R[nu1][nu2][:])
# calculate Gamma_w for each direction from the velocities
# vel_R and the spectral function A_kw
for direction in self.directions:
for iw in xrange(n_om):
for iq in range(len(self.Om_mesh)):
if(iw + iOm_mesh[iq] >= n_om or self.omega[iw] < -self.Om_mesh[iq] + energy_window[0] or self.omega[iw] > self.Om_mesh[iq] + energy_window[1]):
continue
self.Gamma_w[direction][iq, iw] += (numpy.dot(numpy.dot(numpy.dot(vel_R[v_i, v_i, dir_to_int[direction[0]]],
A_kw[isp][A_i, A_i, iw + iOm_mesh[iq]]), vel_R[v_i, v_i, dir_to_int[direction[1]]]),
A_kw[isp][A_i, A_i, iw]).trace().real * self.bz_weights[ik])
for direction in self.directions:
self.Gamma_w[direction] = (mpi.all_reduce(mpi.world, self.Gamma_w[direction], lambda x, y: x + y)
/ self.cellvolume(self.lattice_type, self.lattice_constants, self.lattice_angles)[1] / self.n_symmetries)
n_iw = 1025
n_tau = 10001
p = {}
p["max_time"] = -1
p["random_name"] = ""
p["random_seed"] = 123 * mpi.rank + 567
p["length_cycle"] = 50
p["n_warmup_cycles"] = 50000/10
p["n_cycles"] = 3200000/10
p["use_norm_as_weight"] = True
p["measure_density_matrix"] = False
results_file_name = "kanamori_offdiag." + ("qn." if use_qn else "") + "h5"
mpi.report("Welcome to Kanamori (off-diagonal) benchmark.")
gf_struct = set_operator_structure(spin_names,orb_names,True)
mkind = get_mkind(True,None)
# Hamiltonian
H = h_int_kanamori(spin_names,orb_names,
np.array([[0,U-3*J],[U-3*J,0]]),
np.array([[U,U-2*J],[U-2*J,U]]),
J,True)
if use_qn:
QN = [sum([n(*mkind("up",o)) for o in orb_names],Operator()),
sum([n(*mkind("dn",o)) for o in orb_names],Operator())]
for o in orb_names:
dn = n(*mkind("up",o)) - n(*mkind("dn",o))
def solve_lattice_bse(g_wk, gamma_wnn, tail_corr_nwf=None):
r""" Compute the generalized lattice susceptibility
:math:`\chi_{abcd}(\omega, \mathbf{k})` using the Bethe-Salpeter
equation (BSE).
Parameters
----------
g_wk : Single-particle Green's function :math:`G_{ab}(\omega, \mathbf{k})`.
gamma_wnn : Local particle-hole vertex function
:math:`\Gamma_{abcd}(\omega, \nu, \nu')`
tail_corr_nwf : Number of fermionic freqiencies to use in the
tail correction of the sum over fermionic frequencies.
Returns
-------
chi0_wk : Generalized lattice susceptibility
:math:`\chi_{abcd}(\omega, \mathbf{k})`
"""
fmesh_g = g_wk.mesh.components[0]
kmesh = g_wk.mesh.components[1]
bmesh = gamma_wnn.mesh.components[0]
fmesh = gamma_wnn.mesh.components[1]
nk = len(kmesh)
nw = (len(bmesh) + 1) / 2
nwf = len(fmesh) / 2
nwf_g = len(fmesh_g) / 2
if mpi.is_master_node():
print tprf_banner(), "\n"
print 'Lattcie BSE with local vertex approximation.\n'
print 'nk =', nk
print 'nw =', nw
print 'nwf =', nwf
print 'nwf_g =', nwf_g
print 'tail_corr_nwf =', tail_corr_nwf
print
if tail_corr_nwf is None:
tail_corr_nwf = nwf
mpi.report('--> chi0_wnk_tail_corr')
chi0_wnk_tail_corr = get_chi0_wnk(g_wk, nw=nw, nwf=tail_corr_nwf)
mpi.report('--> trace chi0_wnk_tail_corr (WARNING! NO TAIL FIT. FIXME!)')
chi0_wk_tail_corr = chi0q_sum_nu_tail_corr_PH(chi0_wnk_tail_corr)
#chi0_wk_tail_corr = chi0q_sum_nu(chi0_wnk_tail_corr)
mpi.barrier()
mpi.report('B1 ' +
str(chi0_wk_tail_corr[Idx(0), Idx(0, 0, 0)][0, 0, 0, 0]))
mpi.barrier()
mpi.report('--> chi0_wnk_tail_corr to chi0_wnk')
if tail_corr_nwf != nwf:
mpi.report('--> fixed_fermionic_window_python_wnk')
chi0_wnk = fixed_fermionic_window_python_wnk(chi0_wnk_tail_corr,
nwf=nwf)
else:
chi0_wnk = chi0_wnk_tail_corr.copy()
del chi0_wnk_tail_corr
mpi.barrier()
mpi.report('C ' + str(chi0_wnk[Idx(0), Idx(0), Idx(0, 0, 0)][0, 0, 0, 0]))
mpi.barrier()
mpi.report('--> trace chi0_wnk')
chi0_wk = chi0q_sum_nu(chi0_wnk)
mpi.barrier()
mpi.report('D ' + str(chi0_wk[Idx(0), Idx(0, 0, 0)][0, 0, 0, 0]))
mpi.barrier()
dchi_wk = chi0_wk_tail_corr - chi0_wk
chi0_kw = Gf(mesh=MeshProduct(kmesh, bmesh),
target_shape=chi0_wk_tail_corr.target_shape)
chi0_kw.data[:] = chi0_wk_tail_corr.data.swapaxes(0, 1)
del chi0_wk
del chi0_wk_tail_corr
assert (chi0_wnk.mesh.components[0] == bmesh)
assert (chi0_wnk.mesh.components[1] == fmesh)
assert (chi0_wnk.mesh.components[2] == kmesh)
# -- Lattice BSE calc with built in trace
mpi.report('--> chi_kw from BSE')
#mpi.report('DEBUG BSE INACTIVE'*72)
chi_kw = chiq_sum_nu_from_chi0q_and_gamma_PH(chi0_wnk, gamma_wnn)
#chi_kw = chi0_kw.copy()
mpi.barrier()
mpi.report('--> chi_kw from BSE (done)')
del chi0_wnk
mpi.report('--> chi_kw tail corrected (using chi0_wnk)')
for k in kmesh:
chi_kw[
k, :] += dchi_wk[:,
k] # -- account for high freq of chi_0 (better than nothing)
del dchi_wk
mpi.report('--> solve_lattice_bse, done.')
return chi_kw, chi0_kw
def imtime_bubble_chi0_wk(g_wk, nw=1):
wmesh, kmesh = g_wk.mesh.components
norb = g_wk.target_shape[0]
beta = wmesh.beta
nw_g = len(wmesh)
nk = len(kmesh)
ntau = 4 * nw_g
ntot = np.prod(nk) * norb**4 + np.prod(nk) * (nw_g + ntau) * norb**2
nbytes = ntot * np.complex128().nbytes
ngb = nbytes / 1024.**3
if mpi.is_master_node():
print tprf_banner(), "\n"
print 'beta =', beta
print 'nk =', nk
print 'nw =', nw_g
print 'norb =', norb
print
print 'Approx. Memory Utilization: %2.2f GB\n' % ngb
mpi.report('--> fourier_wk_to_wr')
g_wr = fourier_wk_to_wr(g_wk)
del g_wk
mpi.report('--> fourier_wr_to_tr')
g_tr = fourier_wr_to_tr(g_wr)
del g_wr
if nw == 1:
mpi.report('--> chi0_w0r_from_grt_PH (bubble in tau & r)')
chi0_wr = chi0_w0r_from_grt_PH(g_tr)
del g_tr
else:
mpi.report('--> chi0_tr_from_grt_PH (bubble in tau & r)')
chi0_tr = chi0_tr_from_grt_PH(g_tr)
del g_tr
mpi.report('--> chi_wr_from_chi_tr')
chi0_wr = chi_wr_from_chi_tr(chi0_tr, nw=nw)
del chi_tr
mpi.report('--> chi_wk_from_chi_wr (r->k)')
chi0_wk = chi_wk_from_chi_wr(chi0_wr)
del chi0_wr
return chi0_wk
#!/bin/env pytriqs
import pytriqs.utility.mpi as mpi
from pytriqs.archive import HDFArchive
from triqs_cthyb import SolverCore
from pytriqs.operators import Operator, n
from pytriqs.gf import Gf, inverse, iOmega_n
mpi.report("Welcome to nonint (non-interacting many-band systems) test.")
mpi.report("This test is aimed to reveal excessive state truncation issues.")
beta = 40.0
N_max = 10
n_iw = 1025
n_tau = 10001
p = {}
p["max_time"] = -1
p["random_name"] = ""
p["random_seed"] = 123 * mpi.rank + 567
p["length_cycle"] = 50
p["n_warmup_cycles"] = 50000
p["n_cycles"] = 1200000
for modes in range(1,N_max+1):
V = [0.2]*modes
e = [-0.2]*modes
#gf_struct = {str(n):[0] for n in range(0,len(V))}
gf_struct = [ [str(bidx), [0]] for bidx in range(0,len(V)) ]
def read_config(config_file):
"""
Reads the config file (default dmft_config.ini) it consists out of 2
sections. Comments are in general possible with with the delimiters ';' or
'#'. However, this is only possible in the beginning of a line not within
the line!
Parameters
----------
seedname : str or list of str
seedname for h5 archive or for multiple if calculations should be connected
jobname : str or list of str, optional, default=seedname
one or multiple jobnames specifying the output directories
csc : bool, optional, default=False
are we doing a CSC calculation?
plo_cfg : str, optional, default='plo.cfg'
config file for PLOs for the converter
h_int_type : int
interaction type # 1=dens-dens 2=kanamori 3=full-slater
U : float or comma seperated list of floats
U values for impurities if only one value is given, the same U is assumed for all impurities
J : float or comma seperated list of floats
J values for impurities if only one value is given, the same J is assumed for all impurities
beta : float
inverse temperature for Greens function etc
n_iter_dmft_first : int, optional, default = 10
number of iterations in first dmft cycle to converge dmft solution
n_iter_dmft_per : int, optional, default = 2
number of iterations per dmft step in CSC calculations
n_iter_dmft : int
number of iterations per dmft cycle after first cycle
n_iter_dft : int, optional, default = 8
number of dft iterations per cycle
dc_type : int
1: held formula, needs to be used with slater-kanamori h_int_type=2
prec_mu : float
general precision for determining the chemical potential at any time calc_mu is called
dc_dmft : bool
DC with DMFT occupation in each iteration -> True
DC with DFT occupations after each DFT cycle -> False
n_LegCoeff : int, needed if measure_g_l=True
number of legendre coefficients
h5_save_freq : int, optional default=5
how often is the output saved to the h5 archive
magnetic : bool, optional, default=False
are we doing a magnetic calculations? If yes put magnetic to True
magmom : list of float seperated by comma, optional default=[]
init magnetic moments if magnetic is on. length must be #imps.
This will be used as percentage factor for each imp in the initial
self energy, pos sign for up (1+fac)*sigma, negative sign for down
(1-fac)*sigma channel
enforce_off_diag : bool, optional, default=False
enforce off diagonal elements in block structure finder
h_field : float, optional, default=0.0
magnetic field
sigma_mix : float, optional, default=1.0
mixing sigma with previous iteration sigma for better convergency. 1.0 means no mixing
dc : bool, optional, default=True
dc correction on yes or no?
calc_energies : bool, optional, default=True
calc energies explicitly within the dmft loop
block_threshold : float, optional, default=1e-05
threshold for finding block structures in the input data (off-diag yes or no)
spin_names : list of str, optional, default=up,down
names for spin channels, usually no need to specifiy this
load_sigma : bool, optional, default=False
load a old sigma from h5 file
path_to_sigma : str, needed if load_sigma is true
path to h5 file from which the sigma should be loaded
load_sigma_iter : int, optional, default= last iteration
load the sigma from a specific iteration if wanted
occ_conv_crit : float, optional, default= -1
stop the calculation if a certain treshold is reached in the last occ_conv_it iterations
occ_conv_it : int, optional, default= 10
how many iterations should be considered for convergence?
sampling_iterations : int, optional, default = 0
for how many iterations should the solution sampled after the CSC loop is converged
fixed_mu_value : float, optional default -> set fixed_mu = False
fixed mu calculations
store_dft_eigenvals : bool, optional, default= False
stores the dft eigenvals from LOCPROJ file in h5 archive
rm_complex : bool, optional, default=False
removes the complex parts from G0 before the solver runs
afm_order : bool, optional, default=False
copy self energies instead of solving explicitly for afm order
set_rot : string, optional, default='none'
use density_mat_dft to diagonalize occupations = 'den'
use hloc_dft to diagonalize occupations = 'hloc'
__Solver Parameters:__
----------
length_cycle : int
length of each cycle; number of sweeps before measurement is taken
n_warmup_cycles : int
number of warmup cycles before real measurement sets in
n_cycles_tot : int
total number of sweeps
measure_g_l : bool
measure Legendre Greens function
max_time : int, optional, default=-1
maximum amount the solver is allowed to spend in eacht iteration
imag_threshold : float, optional, default= 10e-15
thresold for imag part of G0_tau. be warned if symmetries are off in projection scheme imag parts can occur in G0_tau
measure_g_tau : bool,optional, default=True
should the solver measure G(tau)?
move_double : bool, optional, default=True
double moves in solver
perform_tail_fit : bool, optional, default=False
tail fitting if legendre is off?
fit_max_moment : int, needed if perform_tail_fit = true
max moment to be fitted
fit_min_n : int, needed if perform_tail_fit = true
number of start matsubara frequency to start with
fit_max_n : int, needed if perform_tail_fit = true
number of highest matsubara frequency to fit
__Returns:__
general_parameters : dict
solver_parameters : dict
"""
config = cp.ConfigParser()
config.read(config_file)
solver_parameters = {}
general_parameters = {}
# required parameters
general_parameters['seedname'] = map(
str,
str(config['general']['seedname'].replace(" ", "")).split(','))
general_parameters['h_int_type'] = int(config['general']['h_int_type'])
general_parameters['U'] = map(float,
str(config['general']['U']).split(','))
general_parameters['J'] = map(float,
str(config['general']['J']).split(','))
general_parameters['beta'] = float(config['general']['beta'])
general_parameters['n_iter_dmft'] = int(config['general']['n_iter_dmft'])
general_parameters['dc_type'] = int(config['general']['dc_type'])
general_parameters['prec_mu'] = float(config['general']['prec_mu'])
general_parameters['dc_dmft'] = config['general'].getboolean('dc_dmft')
# if csc we need the following input Parameters
if 'csc' in config['general']:
general_parameters['csc'] = config['general'].getboolean('csc')
if 'n_iter_dmft_first' in config['general']:
general_parameters['n_iter_dmft_first'] = int(
config['general']['n_iter_dmft_first'])
else:
general_parameters['n_iter_dmft_first'] = 10
if 'n_iter_dmft_per' in config['general']:
general_parameters['n_iter_dmft_per'] = int(
config['general']['n_iter_dmft_per'])
else:
general_parameters['n_iter_dmft_per'] = 2
if 'n_iter_dft' in config['general']:
general_parameters['n_iter_dft'] = int(
config['general']['n_iter_dft'])
else:
general_parameters['n_iter_dft'] = 6
if 'plo_cfg' in config['general']:
general_parameters['plo_cfg'] = str(config['general']['plo_cfg'])
else:
general_parameters['plo_cfg'] = 'plo.cfg'
if general_parameters['n_iter_dmft'] < general_parameters[
'n_iter_dmft_first']:
mpi.report(
'*** error: total number of iterations should be at least = n_iter_dmft_first ***'
)
mpi.MPI.COMM_WORLD.Abort(1)
else:
general_parameters['csc'] = False
# optional stuff
if 'jobname' in config['general']:
general_parameters['jobname'] = map(
str,
str(config['general']['jobname'].replace(" ", "")).split(','))
if len(general_parameters['jobname']) != len(
general_parameters['seedname']):
mpi.report('*** jobname must have same length as seedname. ***')
mpi.MPI.COMM_WORLD.Abort(1)
else:
general_parameters['jobname'] = general_parameters['seedname']
if 'h5_save_freq' in config['general']:
general_parameters['h5_save_freq'] = int(
config['general']['h5_save_freq'])
else:
general_parameters['h5_save_freq'] = 5
if 'magnetic' in config['general']:
general_parameters['magnetic'] = config['general'].getboolean(
'magnetic')
else:
general_parameters['magnetic'] = False
if 'magmom' in config['general']:
general_parameters['magmom'] = map(
float,
str(config['general']['magmom']).split(','))
else:
general_parameters['magmom'] = []
if 'h_field' in config['general']:
general_parameters['h_field'] = float(config['general']['h_field'])
else:
general_parameters['h_field'] = 0.0
if 'sigma_mix' in config['general']:
general_parameters['sigma_mix'] = float(config['general']['sigma_mix'])
else:
general_parameters['sigma_mix'] = 1.0
if 'dc' in config['general']:
general_parameters['dc'] = config['general'].getboolean('dc')
else:
general_parameters['dc'] = True
if 'calc_energies' in config['general']:
general_parameters['calc_energies'] = config['general'].getboolean(
'calc_energies')
else:
general_parameters['calc_energies'] = True
if 'block_threshold' in config['general']:
general_parameters['block_threshold'] = float(
config['general']['block_threshold'])
else:
general_parameters['block_threshold'] = 1e-05
if 'enforce_off_diag' in config['general']:
general_parameters['enforce_off_diag'] = config['general'].getboolean(
'enforce_off_diag')
else:
general_parameters['enforce_off_diag'] = False
if 'spin_names' in config['general']:
general_parameters['spin_names'] = map(
str,
str(config['general']['spin_names']).split(','))
else:
general_parameters['spin_names'] = ['up', 'down']
if 'load_sigma' in config['general']:
general_parameters['load_sigma'] = config['general'].getboolean(
'load_sigma')
else:
general_parameters['load_sigma'] = False
if general_parameters['load_sigma'] == True:
general_parameters['path_to_sigma'] = str(
config['general']['path_to_sigma'])
if 'load_sigma_iter' in config['general']:
general_parameters['load_sigma_iter'] = int(
config['general']['load_sigma_iter'])
else:
general_parameters['load_sigma_iter'] = -1
if 'occ_conv_crit' in config['general']:
general_parameters['occ_conv_crit'] = float(
config['general']['occ_conv_crit'])
else:
general_parameters['occ_conv_crit'] = -1
if 'occ_conv_it' in config['general']:
general_parameters['occ_conv_it'] = int(
config['general']['occ_conv_it'])
else:
general_parameters['occ_conv_it'] = 10
if 'sampling_iterations' in config['general']:
general_parameters['sampling_iterations'] = int(
config['general']['sampling_iterations'])
else:
general_parameters['sampling_iterations'] = 0
if 'fixed_mu_value' in config['general']:
general_parameters['fixed_mu_value'] = float(
config['general']['fixed_mu_value'])
general_parameters['fixed_mu'] = True
else:
general_parameters['fixed_mu'] = False
if 'dft_mu' in config['general']:
general_parameters['dft_mu'] = float(config['general']['dft_mu'])
else:
general_parameters['dft_mu'] = 0.0
if 'store_dft_eigenvals' in config['general']:
general_parameters['store_dft_eigenvals'] = config[
'general'].getboolean('store_dft_eigenvals')
else:
general_parameters['store_dft_eigenvals'] = False
if 'rm_complex' in config['general']:
general_parameters['rm_complex'] = config['general'].getboolean(
'rm_complex')
else:
general_parameters['rm_complex'] = False
if 'afm_order' in config['general']:
general_parameters['afm_order'] = config['general'].getboolean(
'afm_order')
else:
general_parameters['afm_order'] = False
if 'set_rot' in config['general']:
general_parameters['set_rot'] = str(config['general']['set_rot'])
else:
general_parameters['set_rot'] = 'none'
# solver related parameters
# required parameters
solver_parameters["length_cycle"] = int(
config['solver_parameters']['length_cycle'])
solver_parameters["n_warmup_cycles"] = int(
config['solver_parameters']['n_warmup_cycles'])
solver_parameters["n_cycles"] = int(
float(config['solver_parameters']['n_cycles_tot']) / (mpi.size))
solver_parameters['measure_G_l'] = config['solver_parameters'].getboolean(
'measure_g_l')
# optional stuff
if 'max_time' in config['solver_parameters']:
solver_parameters["max_time"] = int(
config['solver_parameters']['max_time'])
if 'imag_threshold' in config['solver_parameters']:
solver_parameters["imag_threshold"] = float(
config['solver_parameters']['imag_threshold'])
if 'measure_g_tau' in config['solver_parameters']:
solver_parameters["measure_G_tau"] = config[
'solver_parameters'].getboolean('measure_g_tau')
else:
solver_parameters["measure_G_tau"] = True
if 'move_double' in config['solver_parameters']:
solver_parameters["move_double"] = config[
'solver_parameters'].getboolean('move_double')
else:
solver_parameters["move_double"] = True
#tailfitting only if legendre is off
if solver_parameters['measure_G_l'] == True:
# little workaround since #leg coefficients is not directly a solver parameter
general_parameters["n_LegCoeff"] = int(
config['solver_parameters']['n_LegCoeff'])
solver_parameters["perform_tail_fit"] = False
else:
if 'perform_tail_fit' in config['solver_parameters']:
solver_parameters["perform_tail_fit"] = config[
'solver_parameters'].getboolean('perform_tail_fit')
else:
solver_parameters["perform_tail_fit"] = False
if solver_parameters["perform_tail_fit"] == True:
solver_parameters["fit_max_moment"] = int(
config['solver_parameters']['fit_max_moment'])
solver_parameters["fit_min_n"] = int(
config['solver_parameters']['fit_min_n'])
solver_parameters["fit_max_n"] = int(
config['solver_parameters']['fit_max_n'])
return general_parameters, solver_parameters
def convert_bands_input(self, bands_subgrp='SumK_LDA_Bands'):
"""
Converts the input for momentum resolved spectral functions, and stores it in bands_subgrp in the
HDF5.
"""
if not (mpi.is_master_node()): return
self.bands_subgrp = bands_subgrp
mpi.report("Reading bands input from %s..." % self.band_file)
R = read_fortran_file(self.band_file)
try:
n_k = int(R.next())
# read the list of n_orbitals for all k points
n_orbitals = numpy.zeros([n_k, self.n_spin_blocs], numpy.int)
for isp in range(self.n_spin_blocs):
for ik in xrange(n_k):
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.n_spin_blocs)]
# for ik in range(n_k) ]
proj_mat = numpy.zeros([
n_k, self.n_spin_blocs, self.n_corr_shells,
max(numpy.array(self.corr_shells)[:, 3]),
max(n_orbitals)
], numpy.complex_)
# Read the projectors from the file:
for ik in xrange(n_k):
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.n_spin_blocs):
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.n_spin_blocs):
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.n_spin_blocs)] for ik in xrange(n_k) ]
hopping = numpy.zeros(
[n_k, self.n_spin_blocs,
max(n_orbitals),
max(n_orbitals)], numpy.complex_)
# Grab the H
# we use now the convention of a DIAGONAL Hamiltonian!!!!
for isp in range(self.n_spin_blocs):
for ik in xrange(n_k):
no = n_orbitals[ik, isp]
for i in xrange(no):
hopping[ik, isp, i, i] = R.next() * self.energy_unit
# now read the partial projectors:
n_parproj = [int(R.next()) for i in range(self.n_shells)]
n_parproj = numpy.array(n_parproj)
# 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.n_spin_blocs) ]
# for ik in range(n_k) ]
proj_mat_pc = numpy.zeros([
n_k, self.n_spin_blocs, self.n_shells,
max(n_parproj),
max(numpy.array(self.shells)[:, 3]),
max(n_orbitals)
], numpy.complex_)
for ish in range(self.n_shells):
for ik in xrange(n_k):
for ir in range(n_parproj[ish]):
for isp in range(self.n_spin_blocs):
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 "SumkLDA : reading file HMLT_file failed!"
R.close()
# reading done!
#-----------------------------------------
# Store the input into HDF5:
ar = HDFArchive(self.hdf_file, 'a')
if not (self.bands_subgrp in ar): ar.create_group(self.bands_subgrp)
# The subgroup containing the data. If it does not exist, it is created.
# If it exists, the data is overwritten!!!
thingstowrite = [
'n_k', 'n_orbitals', 'proj_mat', 'hopping', 'n_parproj',
'proj_mat_pc'
]
for it in thingstowrite:
exec "ar['%s']['%s'] = %s" % (self.bands_subgrp, it, it)
#ar[self.bands_subgrp]['n_k'] = n_k
#ar[self.bands_subgrp]['n_orbitals'] = n_orbitals
#ar[self.bands_subgrp]['proj_mat'] = proj_mat
#self.proj_mat = proj_mat
#self.n_orbitals = n_orbitals
#self.n_k = n_k
#self.hopping = hopping
del ar
def read_symmetry_input(self, orbits, symm_file, symm_subgrp, SO, SP):
"""
Reads input for the symmetrisations from symm_file, which is case.sympar or case.symqmc.
"""
if not (mpi.is_master_node()): return
mpi.report("Reading symmetry input from %s..."%symm_file)
n_orbits = len(orbits)
R=read_fortran_file(symm_file)
try:
n_s = int(R.next()) # Number of symmetry operations
n_atoms = int(R.next()) # number of atoms involved
perm = [ [int(R.next()) for i in xrange(n_atoms)] for j in xrange(n_s) ] # list of permutations of the atoms
if SP:
time_inv = [ int(R.next()) for j in xrange(n_s) ] # timeinversion for SO xoupling
else:
time_inv = [ 0 for j in xrange(n_s) ]
# Now read matrices:
mat = []
for in_s in xrange(n_s):
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[in_s][orb][i,j] = R.next() # real part
for i in xrange(orbits[orb][3]):
for j in xrange(orbits[orb][3]):
mat[in_s][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=HDFArchive(self.hdf_file,'a')
if not (symm_subgrp in ar): ar.create_group(symm_subgrp)
thingstowrite = ['n_s','n_atoms','perm','orbits','SO','SP','time_inv','mat','mat_tinv']
for it in thingstowrite: exec "ar['%s']['%s'] = %s"%(symm_subgrp,it,it)
del ar
def run_all(vasp_pid, dmft_cycle, cfg_file, n_iter):
"""
"""
mpi.report(" Waiting for VASP lock to appear...")
while not is_vasp_lock_present():
time.sleep(1)
vasp_running = True
iter = 0
while vasp_running:
if debug: print bcolors.RED + "rank %s" % (mpi.rank) + bcolors.ENDC
mpi.report(" Waiting for VASP lock to disappear...")
mpi.barrier()
while is_vasp_lock_present():
time.sleep(1)
# if debug: print bcolors.YELLOW + " waiting: rank %s"%(mpi.rank) + bcolors.ENDC
if not is_vasp_running(vasp_pid):
mpi.report(" VASP stopped")
vasp_running = False
break
# Tell VASP to stop if the maximum number of iterations is reached
iter += 1
if iter == n_iter:
if mpi.is_master_node():
print "\n Maximum number of iterations reached."
print " Aborting VASP iterations...\n"
f_stop = open('STOPCAR', 'wt')
f_stop.write("LABORT = .TRUE.\n")
f_stop.close()
if debug: print bcolors.MAGENTA + "rank %s" % (mpi.rank) + bcolors.ENDC
err = 0
exc = None
if debug:
print bcolors.BLUE + "plovasp: rank %s" % (mpi.rank) + bcolors.ENDC
if mpi.is_master_node():
converter.generate_and_output_as_text(cfg_file, vasp_dir='./')
# Read energy from OSZICAR
dft_energy = get_dft_energy()
mpi.barrier()
if debug: print bcolors.GREEN + "rank %s" % (mpi.rank) + bcolors.ENDC
corr_energy, dft_dc = dmft_cycle()
mpi.barrier()
if mpi.is_master_node():
total_energy = dft_energy + corr_energy - dft_dc
print
print "=" * 80
print " Total energy: ", total_energy
print " DFT energy: ", dft_energy
print " Corr. energy: ", corr_energy
print " DFT DC: ", dft_dc
print "=" * 80
print
if mpi.is_master_node() and vasp_running:
open('./vasp.lock', 'a').close()
if mpi.is_master_node():
total_energy = dft_energy + corr_energy - dft_dc
with open('TOTENERGY', 'w') as f:
f.write(" Total energy: %s\n" % (total_energy))
f.write(" DFT energy: %s\n" % (dft_energy))
f.write(" Corr. energy: %s\n" % (corr_energy))
f.write(" DFT DC: %s\n" % (dft_dc))
f.write(" Energy correction: %s\n" % (corr_energy - dft_dc))
mpi.report("***Done")
def convert_bands_input(self, bands_subgrp = 'SumK_LDA_Bands'):
"""
Converts the input for momentum resolved spectral functions, and stores it in bands_subgrp in the
HDF5.
"""
if not (mpi.is_master_node()): return
self.bands_subgrp = bands_subgrp
mpi.report("Reading bands input from %s..."%self.band_file)
R = read_fortran_file(self.band_file)
try:
n_k = int(R.next())
# read the list of n_orbitals for all k points
n_orbitals = numpy.zeros([n_k,self.n_spin_blocs],numpy.int)
for isp in range(self.n_spin_blocs):
for ik in xrange(n_k):
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.n_spin_blocs)]
# for ik in range(n_k) ]
proj_mat = numpy.zeros([n_k,self.n_spin_blocs,self.n_corr_shells,max(numpy.array(self.corr_shells)[:,3]),max(n_orbitals)],numpy.complex_)
# Read the projectors from the file:
for ik in xrange(n_k):
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.n_spin_blocs):
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.n_spin_blocs):
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.n_spin_blocs)] for ik in xrange(n_k) ]
hopping = numpy.zeros([n_k,self.n_spin_blocs,max(n_orbitals),max(n_orbitals)],numpy.complex_)
# Grab the H
# we use now the convention of a DIAGONAL Hamiltonian!!!!
for isp in range(self.n_spin_blocs):
for ik in xrange(n_k) :
no = n_orbitals[ik,isp]
for i in xrange(no):
hopping[ik,isp,i,i] = R.next() * self.energy_unit
# now read the partial projectors:
n_parproj = [int(R.next()) for i in range(self.n_shells)]
n_parproj = numpy.array(n_parproj)
# 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.n_spin_blocs) ]
# for ik in range(n_k) ]
proj_mat_pc = numpy.zeros([n_k,self.n_spin_blocs,self.n_shells,max(n_parproj),max(numpy.array(self.shells)[:,3]),max(n_orbitals)],numpy.complex_)
for ish in range(self.n_shells):
for ik in xrange(n_k):
for ir in range(n_parproj[ish]):
for isp in range(self.n_spin_blocs):
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 "SumkLDA : reading file HMLT_file failed!"
R.close()
# reading done!
#-----------------------------------------
# Store the input into HDF5:
ar = HDFArchive(self.hdf_file,'a')
if not (self.bands_subgrp in ar): ar.create_group(self.bands_subgrp)
# The subgroup containing the data. If it does not exist, it is created.
# If it exists, the data is overwritten!!!
thingstowrite = ['n_k','n_orbitals','proj_mat','hopping','n_parproj','proj_mat_pc']
for it in thingstowrite: exec "ar['%s']['%s'] = %s"%(self.bands_subgrp,it,it)
#ar[self.bands_subgrp]['n_k'] = n_k
#ar[self.bands_subgrp]['n_orbitals'] = n_orbitals
#ar[self.bands_subgrp]['proj_mat'] = proj_mat
#self.proj_mat = proj_mat
#self.n_orbitals = n_orbitals
#self.n_k = n_k
#self.hopping = hopping
del ar
def convert_parproj_input(self, par_proj_subgrp='SumK_LDA_ParProj', symm_par_subgrp='SymmPar'):
"""
Reads the input for the partial charges projectors from case.parproj, and stores it in the symm_par_subgrp
group in the HDF5.
"""
if not (mpi.is_master_node()): return
self.par_proj_subgrp = par_proj_subgrp
self.symm_par_subgrp = symm_par_subgrp
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.n_spin_blocs) ]
R = read_fortran_file(self.parproj_file)
#try:
n_parproj = [int(R.next()) for i in range(self.n_shells)]
n_parproj = numpy.array(n_parproj)
# 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.n_spin_blocs) ]
# for ik in range(self.n_k) ]
proj_mat_pc = numpy.zeros([self.n_k,self.n_spin_blocs,self.n_shells,max(n_parproj),max(numpy.array(self.shells)[:,3]),max(self.n_orbitals)],numpy.complex_)
rot_mat_all = [numpy.identity(self.shells[ish][3],numpy.complex_) for ish in xrange(self.n_shells)]
rot_mat_all_time_inv = [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.n_k):
for ir in range(n_parproj[ish]):
for isp in range(self.n_spin_blocs):
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.n_spin_blocs):
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.n_spin_blocs):
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.n_spin_blocs):
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]):
rot_mat_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]):
rot_mat_all[ish][i,j] += 1j * R.next()
#print Dens_Mat_below[0][ish],Dens_Mat_below[1][ish]
if (self.SP):
rot_mat_all_time_inv[ish] = int(R.next())
#except StopIteration : # a more explicit error if the file is corrupted.
# raise "Wien2kConverter: reading file for Projectors failed!"
R.close()
#-----------------------------------------
# Store the input into HDF5:
ar = HDFArchive(self.hdf_file,'a')
if not (self.par_proj_subgrp in ar): ar.create_group(self.par_proj_subgrp)
# 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','rot_mat_all','rot_mat_all_time_inv']
for it in thingstowrite: exec "ar['%s']['%s'] = %s"%(self.par_proj_subgrp,it,it)
del ar
# Symmetries are used,
# Now do the symmetries for all orbitals:
self.read_symmetry_input(orbits=self.shells,symm_file=self.symmpar_file,symm_subgrp=self.symm_par_subgrp,SO=self.SO,SP=self.SP)
def convert_dmft_input(self, first_real_part_matrix = True, only_upper_triangle = False, weights_in_file = False):
"""
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:
energy_unit = 1.0 # the energy conversion factor is 1.0, we assume eV in files
n_k = int(R.next()) # read the number of k points
k_dep_projection = 0
SP = 0 # no spin-polarision
SO = 0 # no spin-orbit
charge_below = 0.0 # total charge below energy window is set to 0
density_required = R.next() # density required, for setting the chemical potential
symm_op = 0 # No symmetry groups for the k-sum
# the information on the non-correlated shells is needed for defining dimension of matrices:
n_shells = int(R.next()) # number of shells considered in the Wanniers
# 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 = 0
rot_mat = [numpy.identity(corr_shells[icrsh][3],numpy.complex_) for icrsh in xrange(n_corr_shells)]
rot_mat_time_inv = [0 for i in range(n_corr_shells)]
# Representative representations are read from file
n_reps = [1 for i in range(self.n_inequiv_corr_shells)]
dim_reps = [0 for i in range(self.n_inequiv_corr_shells)]
for icrsh in range(self.n_inequiv_corr_shells):
n_reps[icrsh] = int(R.next()) # number of representatives ("subsets"), e.g. t2g and eg
dim_reps[icrsh] = [int(R.next()) for i in range(n_reps[icrsh])] # dimensions of the subsets
# The transformation matrix:
# it is of dimension 2l+1, it is taken to be standard d (as in Wien2k)
T = []
for icrsh in range(self.n_inequiv_corr_shells):
#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_))
T[icrsh] = numpy.array([[0.0, 0.0, 1.0, 0.0, 0.0],
[1.0/sqrt(2.0), 0.0, 0.0, 0.0, 1.0/sqrt(2.0)],
[-1.0/sqrt(2.0), 0.0, 0.0, 0.0, 1.0/sqrt(2.0)],
[0.0, 1.0/sqrt(2.0), 0.0, -1.0/sqrt(2.0), 0.0],
[0.0, 1.0/sqrt(2.0), 0.0, 1.0/sqrt(2.0), 0.0]])
# Spin blocks to be read:
n_spin_blocks = SP + 1 - SO # number of spins to read for Norbs and Ham, NOT Projectors
# define the number of N_Orbitals for all k points: it is the number of total bands and independent of k!
n_orb = sum([ shells[ish][3] for ish in range(n_shells)])
#n_orbitals = [ [n_orb for isp in range(n_spin_blocks)] for ik in xrange(n_k)]
n_orbitals = numpy.ones([n_k,n_spin_blocks],numpy.int) * n_orb
#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(n_spin_blocks)]
# for ik in range(n_k) ]
proj_mat = numpy.zeros([n_k,n_spin_blocks,n_corr_shells,max(numpy.array(corr_shells)[:,3]),max(n_orbitals)],numpy.complex_)
# Read the projectors from the file:
for ik in xrange(n_k):
for icrsh in range(n_corr_shells):
for isp in range(n_spin_blocks):
# calculate the offset:
offset = 0
no = 0
for i in range(n_shells):
if (no==0):
if ((shells[i][0]==corr_shells[icrsh][0]) and (shells[i][1]==corr_shells[icrsh][1])):
no = corr_shells[icrsh][3]
else:
offset += shells[i][3]
proj_mat[ik,isp,icrsh,0:no,offset:offset+no] = numpy.identity(no)
# now define the arrays for weights and hopping ...
bz_weights = numpy.ones([n_k],numpy.float_)/ float(n_k) # w(k_index), default normalisation
#hopping = [ [numpy.zeros([n_orbitals[ik][isp],n_orbitals[ik][isp]],numpy.complex_)
# for isp in range(n_spin_blocks)] for ik in xrange(n_k) ]
hopping = numpy.zeros([n_k,n_spin_blocks,max(n_orbitals),max(n_orbitals)],numpy.complex_)
if (weights_in_file):
# weights in the file
for ik in xrange(n_k) : 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
for ik in xrange(n_k) :
for isp in range(n_spin_blocks):
no = n_orbitals[ik,isp]
if (first_real_part_matrix):
for i in xrange(no):
if (only_upper_triangle):
istart = i
else:
istart = 0
for j in xrange(istart,no):
hopping[ik,isp,i,j] = R.next()
for i in xrange(no):
if (only_upper_triangle):
istart = i
else:
istart = 0
for j in xrange(istart,no):
hopping[ik,isp,i,j] += R.next() * 1j
if ((only_upper_triangle)and(i!=j)): hopping[ik,isp,j,i] = hopping[ik,isp,i,j].conjugate()
else:
for i in xrange(no):
if (only_upper_triangle):
istart = i
else:
istart = 0
for j in xrange(istart,no):
hopping[ik,isp,i,j] = R.next()
hopping[ik,isp,i,j] += R.next() * 1j
if ((only_upper_triangle)and(i!=j)): hopping[ik,isp,j,i] = hopping[ik,isp,i,j].conjugate()
#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.n_spin_blocks = n_spin_blocks
self.n_orbitals = n_orbitals
self.n_k = n_k
self.SO = SO
self.SP = SP
self.energy_unit = energy_unit
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 = HDFArchive(self.hdf_file,'a')
if not (self.lda_subgrp in ar): ar.create_group(self.lda_subgrp)
# The subgroup containing the data. If it does not exist, it is created.
# If it exists, the data is overwritten!!!
ar[self.lda_subgrp]['energy_unit'] = energy_unit
ar[self.lda_subgrp]['n_k'] = n_k
ar[self.lda_subgrp]['k_dep_projection'] = k_dep_projection
ar[self.lda_subgrp]['SP'] = SP
ar[self.lda_subgrp]['SO'] = SO
ar[self.lda_subgrp]['charge_below'] = charge_below
ar[self.lda_subgrp]['density_required'] = density_required
ar[self.lda_subgrp]['symm_op'] = symm_op
ar[self.lda_subgrp]['n_shells'] = n_shells
ar[self.lda_subgrp]['shells'] = shells
ar[self.lda_subgrp]['n_corr_shells'] = n_corr_shells
ar[self.lda_subgrp]['corr_shells'] = corr_shells
ar[self.lda_subgrp]['use_rotations'] = use_rotations
ar[self.lda_subgrp]['rot_mat'] = rot_mat
ar[self.lda_subgrp]['rot_mat_time_inv'] = rot_mat_time_inv
ar[self.lda_subgrp]['n_reps'] = n_reps
ar[self.lda_subgrp]['dim_reps'] = dim_reps
ar[self.lda_subgrp]['T'] = T
ar[self.lda_subgrp]['n_orbitals'] = n_orbitals
ar[self.lda_subgrp]['proj_mat'] = proj_mat
ar[self.lda_subgrp]['bz_weights'] = bz_weights
ar[self.lda_subgrp]['hopping'] = hopping
del ar
def convert_dft_input(self,
first_real_part_matrix=True,
only_upper_triangle=False,
weights_in_file=False):
"""
Reads the appropriate files and stores the data for the dft_subgrp in the hdf5 archive.
Parameters
----------
first_real_part_matrix : boolean, optional
Should all the real components for given k be read in first, followed by the imaginary parts?
only_upper_triangle : boolean, optional
Should only the upper triangular part of H(k) be read in?
weights_in_file : boolean, optional
Are the k-point weights to be read in?
"""
# Read and write only on the master node
if not (mpi.is_master_node()):
return
mpi.report("Reading input from %s..." % self.dft_file)
# R is a generator : each R.Next() will return the next number in the
# file
R = ConverterTools.read_fortran_file(self, self.dft_file,
self.fortran_to_replace)
try:
# the energy conversion factor is 1.0, we assume eV in files
energy_unit = 1.0
# read the number of k points
n_k = int(R.next())
k_dep_projection = 0
SP = 0 # no spin-polarision
SO = 0 # no spin-orbit
# total charge below energy window is set to 0
charge_below = 0.0
# density required, for setting the chemical potential
density_required = R.next()
symm_op = 0 # No symmetry groups for the k-sum
# the information on the non-correlated shells is needed for
# defining dimension of matrices:
# number of shells considered in the Wanniers
n_shells = int(R.next())
# corresponds to index R in formulas
# now read the information about the shells (atom, sort, l, dim):
shell_entries = ['atom', 'sort', 'l', 'dim']
shells = [{name: int(val)
for name, val in zip(shell_entries, R)}
for ish in range(n_shells)]
# number of corr. shells (e.g. Fe d, Ce f) in the unit cell,
n_corr_shells = int(R.next())
# corresponds to index R in formulas
# now read the information about the shells (atom, sort, l, dim, SO
# flag, irep):
corr_shell_entries = ['atom', 'sort', 'l', 'dim', 'SO', 'irep']
corr_shells = [{
name: int(val)
for name, val in zip(corr_shell_entries, R)
} for icrsh in range(n_corr_shells)]
# determine the number of inequivalent correlated shells and maps,
# needed for further reading
[n_inequiv_shells, corr_to_inequiv, inequiv_to_corr
] = ConverterTools.det_shell_equivalence(self, corr_shells)
use_rotations = 0
rot_mat = [
numpy.identity(corr_shells[icrsh]['dim'], numpy.complex_)
for icrsh in range(n_corr_shells)
]
rot_mat_time_inv = [0 for i in range(n_corr_shells)]
# Representative representations are read from file
n_reps = [1 for i in range(n_inequiv_shells)]
dim_reps = [0 for i in range(n_inequiv_shells)]
T = []
for ish in range(n_inequiv_shells):
# number of representatives ("subsets"), e.g. t2g and eg
n_reps[ish] = int(R.next())
dim_reps[ish] = [int(R.next()) for i in range(n_reps[ish])
] # dimensions of the subsets
# The transformation matrix:
# is of dimension 2l+1, it is taken to be standard d (as in
# Wien2k)
ll = 2 * corr_shells[inequiv_to_corr[ish]]['l'] + 1
lmax = ll * (corr_shells[inequiv_to_corr[ish]]['SO'] + 1)
T.append(numpy.zeros([lmax, lmax], numpy.complex_))
T[ish] = numpy.array(
[[0.0, 0.0, 1.0, 0.0, 0.0],
[1.0 / sqrt(2.0), 0.0, 0.0, 0.0, 1.0 / sqrt(2.0)],
[-1.0 / sqrt(2.0), 0.0, 0.0, 0.0, 1.0 / sqrt(2.0)],
[0.0, 1.0 / sqrt(2.0), 0.0, -1.0 / sqrt(2.0), 0.0],
[0.0, 1.0 / sqrt(2.0), 0.0, 1.0 / sqrt(2.0), 0.0]])
# Spin blocks to be read:
# number of spins to read for Norbs and Ham, NOT Projectors
n_spin_blocs = SP + 1 - SO
# define the number of n_orbitals for all k points: it is the
# number of total bands and independent of k!
n_orbitals = numpy.ones([n_k, n_spin_blocs], numpy.int) * sum(
[sh['dim'] for sh in shells])
# Initialise the projectors:
proj_mat = numpy.zeros([
n_k, n_spin_blocs, n_corr_shells,
max([crsh['dim'] for crsh in corr_shells]),
numpy.max(n_orbitals)
], numpy.complex_)
# Read the projectors from the file:
for ik in range(n_k):
for icrsh in range(n_corr_shells):
for isp in range(n_spin_blocs):
# calculate the offset:
offset = 0
n_orb = 0
for ish in range(n_shells):
if (n_orb == 0):
if (shells[ish]['atom']
== corr_shells[icrsh]['atom']) and (
shells[ish]['sort']
== corr_shells[icrsh]['sort']):
n_orb = corr_shells[icrsh]['dim']
else:
offset += shells[ish]['dim']
proj_mat[ik, isp, icrsh, 0:n_orb,
offset:offset + n_orb] = numpy.identity(n_orb)
# now define the arrays for weights and hopping ...
# w(k_index), default normalisation
bz_weights = numpy.ones([n_k], numpy.float_) / float(n_k)
hopping = numpy.zeros([
n_k, n_spin_blocs,
numpy.max(n_orbitals),
numpy.max(n_orbitals)
], numpy.complex_)
if (weights_in_file):
# weights in the file
for ik in range(n_k):
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
for isp in range(n_spin_blocs):
for ik in range(n_k):
n_orb = n_orbitals[ik, isp]
# first read all real components for given k, then read
# imaginary parts
if (first_real_part_matrix):
for i in range(n_orb):
if (only_upper_triangle):
istart = i
else:
istart = 0
for j in range(istart, n_orb):
hopping[ik, isp, i, j] = R.next()
for i in range(n_orb):
if (only_upper_triangle):
istart = i
else:
istart = 0
for j in range(istart, n_orb):
hopping[ik, isp, i, j] += R.next() * 1j
if ((only_upper_triangle) and (i != j)):
hopping[ik, isp, j,
i] = hopping[ik, isp, i,
j].conjugate()
else: # read (real,im) tuple
for i in range(n_orb):
if (only_upper_triangle):
istart = i
else:
istart = 0
for j in range(istart, n_orb):
hopping[ik, isp, i, j] = R.next()
hopping[ik, isp, i, j] += R.next() * 1j
if ((only_upper_triangle) and (i != j)):
hopping[ik, isp, j,
i] = hopping[ik, isp, i,
j].conjugate()
# keep some things that we need for reading parproj:
things_to_set = [
'n_shells', 'shells', 'n_corr_shells', 'corr_shells',
'n_spin_blocs', 'n_orbitals', 'n_k', 'SO', 'SP', 'energy_unit'
]
for it in things_to_set:
setattr(self, it, locals()[it])
except StopIteration: # a more explicit error if the file is corrupted.
raise "HK Converter : reading file dft_file failed!"
R.close()
# Save to the HDF5:
with HDFArchive(self.hdf_file, 'a') as ar:
if not (self.dft_subgrp in ar):
ar.create_group(self.dft_subgrp)
things_to_save = [
'energy_unit', 'n_k', 'k_dep_projection', 'SP', 'SO',
'charge_below', 'density_required', 'symm_op', 'n_shells',
'shells', 'n_corr_shells', 'corr_shells', 'use_rotations',
'rot_mat', 'rot_mat_time_inv', 'n_reps', 'dim_reps', 'T',
'n_orbitals', 'proj_mat', 'bz_weights', 'hopping',
'n_inequiv_shells', 'corr_to_inequiv', 'inequiv_to_corr'
]
for it in things_to_save:
ar[self.dft_subgrp][it] = locals()[it]
print "="*80
print
if mpi.is_master_node() and vasp_running:
open('./vasp.lock', 'a').close()
if mpi.is_master_node():
total_energy = dft_energy + corr_energy - dft_dc
with open('TOTENERGY', 'w') as f:
f.write(" Total energy: %s\n"%(total_energy))
f.write(" DFT energy: %s\n"%(dft_energy))
f.write(" Corr. energy: %s\n"%(corr_energy))
f.write(" DFT DC: %s\n"%(dft_dc))
f.write(" Energy correction: %s\n"%(corr_energy - dft_dc))
mpi.report("***Done")
if __name__ == '__main__':
try:
vasp_pid = int(sys.argv[1])
except (ValueError, KeyError):
if mpi.is_master_node():
print "VASP process pid must be provided as the first argument"
raise
# if len(sys.argv) > 1:
# vasp_path = sys.argv[1]
# else:
# try:
# vasp_path = os.environ['VASP_DIR']
# except KeyError:
def get_chi0_wnk(g_wk, nw=1, nwf=None):
fmesh = g_wk.mesh.components[0]
kmesh = g_wk.mesh.components[1]
if nwf is None:
nwf = len(fmesh) / 2
mpi.barrier()
mpi.report('g_wk ' + str(g_wk[Idx(2), Idx(0, 1, 2)][0, 0]))
n = np.sum(g_wk.data) / len(kmesh)
mpi.report('n ' + str(n))
mpi.barrier()
mpi.report('--> g_wr from g_wk')
g_wr = fourier_wk_to_wr(g_wk)
mpi.barrier()
mpi.report('g_wr ' + str(g_wr[Idx(2), Idx(0, 1, 2)][0, 0]))
n_r = np.sum(g_wr.data, axis=0)[0]
mpi.report('n_r=0 ' + str(n_r[0, 0]))
mpi.barrier()
mpi.report('--> chi0_wnr from g_wr')
chi0_wnr = chi0r_from_gr_PH(nw=nw, nnu=nwf, gr=g_wr)
#mpi.report('--> chi0_wnr from g_wr (nompi)')
#chi0_wnr_nompi = chi0r_from_gr_PH_nompi(nw=nw, nnu=nwf, gr=g_wr)
del g_wr
#abs_diff = np.abs(chi0_wnr.data - chi0_wnr_nompi.data)
#mpi.report('shape = ' + str(abs_diff.shape))
#idx = np.argmax(abs_diff)
#mpi.report('argmax = ' + str(idx))
#diff = np.max(abs_diff)
#mpi.report('diff = %6.6f' % diff)
#del chi0_wnr
#chi0_wnr = chi0_wnr_nompi
#exit()
mpi.barrier()
mpi.report('chi0_wnr ' +
str(chi0_wnr[Idx(0), Idx(0), Idx(0, 0, 0)][0, 0, 0, 0]))
chi0_r0 = np.sum(chi0_wnr[:, :, Idx(0, 0, 0)].data)
mpi.report('chi0_r0 ' + str(chi0_r0))
mpi.barrier()
mpi.report('--> chi0_wnk from chi0_wnr')
chi0_wnk = chi0q_from_chi0r(chi0_wnr)
del chi0_wnr
mpi.barrier()
mpi.report('chi0_wnk ' +
str(chi0_wnk[Idx(0), Idx(0), Idx(0, 0, 0)][0, 0, 0, 0]))
chi0 = np.sum(chi0_wnk.data) / len(kmesh)
mpi.report('chi0 = ' + str(chi0))
mpi.barrier()
#if mpi.is_master_node():
if False:
from triqs_tprf.ParameterCollection import ParameterCollection
p = ParameterCollection()
p.g_wk = g_wk
p.g_wr = g_wr
p.chi0_wnr = chi0_wnr
p.chi0_wnk = chi0_wnk
print '--> Writing debug info for BSE'
with HDFArchive('data_debug_bse.h5', 'w') as arch:
arch['p'] = p
mpi.barrier()
return chi0_wnk
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:
energy_unit = R.next() # read the energy convertion factor
n_k = 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
shells = [ [ int(R.next()) for i in range(4) ] for icrsh in range(n_shells) ] # reads iatom, sort, l, dim
#shells = numpy.array(shells)
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...
#corr_shells = numpy.array(corr_shells)
use_rotations = 1
rot_mat = [numpy.identity(corr_shells[icrsh][3],numpy.complex_) for icrsh in xrange(n_corr_shells)]
# read the matrices
rot_mat_time_inv = [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]):
rot_mat[icrsh][i,j] = R.next()
for i in xrange(corr_shells[icrsh][3]): # read imaginary part:
for j in xrange(corr_shells[icrsh][3]):
rot_mat[icrsh][i,j] += 1j * R.next()
if (SP==1): # read time inversion flag:
rot_mat_time_inv[icrsh] = int(R.next())
# Read here the infos for the transformation of the basis:
n_reps = [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):
n_reps[icrsh] = int(R.next()) # number of representatives ("subsets"), e.g. t2g and eg
dim_reps[icrsh] = [int(R.next()) for i in range(n_reps[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:
n_spin_blocs = SP + 1 - SO
# read the list of n_orbitals for all k points
n_orbitals = numpy.zeros([n_k,n_spin_blocs],numpy.int)
#n_orbitals = [ [0 for isp in range(n_spin_blocs)] for ik in xrange(n_k)]
for isp in range(n_spin_blocs):
for ik in xrange(n_k):
#n_orbitals[ik][isp] = int(R.next())
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(n_spin_blocs)]
# for ik in range(n_k) ]
proj_mat = numpy.zeros([n_k,n_spin_blocs,n_corr_shells,max(numpy.array(corr_shells)[:,3]),max(n_orbitals)],numpy.complex_)
# Read the projectors from the file:
for ik in xrange(n_k):
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(n_spin_blocs):
for i in xrange(no):
for j in xrange(n_orbitals[ik][isp]):
#proj_mat[ik][isp][icrsh][i,j] = R.next()
proj_mat[ik,isp,icrsh,i,j] = R.next()
# now Imag part:
for isp in range(n_spin_blocs):
for i in xrange(no):
for j in xrange(n_orbitals[ik][isp]):
#proj_mat[ik][isp][icrsh][i,j] += 1j * R.next()
proj_mat[ik,isp,icrsh,i,j] += 1j * R.next()
# now define the arrays for weights and hopping ...
bz_weights = numpy.ones([n_k],numpy.float_)/ float(n_k) # w(k_index), default normalisation
#hopping = [ [numpy.zeros([n_orbitals[ik][isp],n_orbitals[ik][isp]],numpy.complex_)
# for isp in range(n_spin_blocs)] for ik in xrange(n_k) ]
hopping = numpy.zeros([n_k,n_spin_blocs,max(n_orbitals),max(n_orbitals)],numpy.complex_)
# weights in the file
for ik in xrange(n_k) : 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(n_spin_blocs):
for ik in xrange(n_k) :
no = n_orbitals[ik][isp]
for i in xrange(no):
#hopping[ik][isp][i,i] = R.next() * energy_unit
hopping[ik,isp,i,i] = R.next() * energy_unit
#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.n_spin_blocs = n_spin_blocs
self.n_orbitals = n_orbitals
self.n_k = n_k
self.SO = SO
self.SP = SP
self.energy_unit = energy_unit
except StopIteration : # a more explicit error if the file is corrupted.
raise "SumkLDA : reading file HMLT_file failed!"
R.close()
#print proj_mat[0]
#-----------------------------------------
# Store the input into HDF5:
ar = HDFArchive(self.hdf_file,'a')
if not (self.lda_subgrp in ar): ar.create_group(self.lda_subgrp)
# The subgroup containing the data. If it does not exist, it is created.
# If it exists, the data is overwritten!!!
ar[self.lda_subgrp]['energy_unit'] = energy_unit
ar[self.lda_subgrp]['n_k'] = n_k
ar[self.lda_subgrp]['k_dep_projection'] = k_dep_projection
ar[self.lda_subgrp]['SP'] = SP
ar[self.lda_subgrp]['SO'] = SO
ar[self.lda_subgrp]['charge_below'] = charge_below
ar[self.lda_subgrp]['density_required'] = density_required
ar[self.lda_subgrp]['symm_op'] = symm_op
ar[self.lda_subgrp]['n_shells'] = n_shells
ar[self.lda_subgrp]['shells'] = shells
ar[self.lda_subgrp]['n_corr_shells'] = n_corr_shells
ar[self.lda_subgrp]['corr_shells'] = corr_shells
ar[self.lda_subgrp]['use_rotations'] = use_rotations
ar[self.lda_subgrp]['rot_mat'] = rot_mat
ar[self.lda_subgrp]['rot_mat_time_inv'] = rot_mat_time_inv
ar[self.lda_subgrp]['n_reps'] = n_reps
ar[self.lda_subgrp]['dim_reps'] = dim_reps
ar[self.lda_subgrp]['T'] = T
ar[self.lda_subgrp]['n_orbitals'] = n_orbitals
ar[self.lda_subgrp]['proj_mat'] = proj_mat
ar[self.lda_subgrp]['bz_weights'] = bz_weights
ar[self.lda_subgrp]['hopping'] = hopping
del ar
# Symmetries are used,
# Now do the symmetries for correlated orbitals:
self.read_symmetry_input(orbits=corr_shells,symm_file=self.symm_file,symm_subgrp=self.symm_subgrp,SO=SO,SP=SP)
def convert_parproj_input(self,
par_proj_subgrp='SumK_LDA_ParProj',
symm_par_subgrp='SymmPar'):
"""
Reads the input for the partial charges projectors from case.parproj, and stores it in the symm_par_subgrp
group in the HDF5.
"""
if not (mpi.is_master_node()): return
self.par_proj_subgrp = par_proj_subgrp
self.symm_par_subgrp = symm_par_subgrp
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.n_spin_blocs)]
R = read_fortran_file(self.parproj_file)
#try:
n_parproj = [int(R.next()) for i in range(self.n_shells)]
n_parproj = numpy.array(n_parproj)
# 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.n_spin_blocs) ]
# for ik in range(self.n_k) ]
proj_mat_pc = numpy.zeros([
self.n_k, self.n_spin_blocs, self.n_shells,
max(n_parproj),
max(numpy.array(self.shells)[:, 3]),
max(self.n_orbitals)
], numpy.complex_)
rot_mat_all = [
numpy.identity(self.shells[ish][3], numpy.complex_)
for ish in xrange(self.n_shells)
]
rot_mat_all_time_inv = [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.n_k):
for ir in range(n_parproj[ish]):
for isp in range(self.n_spin_blocs):
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.n_spin_blocs):
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.n_spin_blocs):
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.n_spin_blocs):
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]):
rot_mat_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]):
rot_mat_all[ish][i, j] += 1j * R.next()
#print Dens_Mat_below[0][ish],Dens_Mat_below[1][ish]
if (self.SP):
rot_mat_all_time_inv[ish] = int(R.next())
#except StopIteration : # a more explicit error if the file is corrupted.
# raise "Wien2kConverter: reading file for Projectors failed!"
R.close()
#-----------------------------------------
# Store the input into HDF5:
ar = HDFArchive(self.hdf_file, 'a')
if not (self.par_proj_subgrp in ar):
ar.create_group(self.par_proj_subgrp)
# 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', 'rot_mat_all',
'rot_mat_all_time_inv'
]
for it in thingstowrite:
exec "ar['%s']['%s'] = %s" % (self.par_proj_subgrp, it, it)
del ar
# Symmetries are used,
# Now do the symmetries for all orbitals:
self.read_symmetry_input(orbits=self.shells,
symm_file=self.symmpar_file,
symm_subgrp=self.symm_par_subgrp,
SO=self.SO,
SP=self.SP)
L = TBLattice ( units = [(1, 0, 0) , (0, 1, 0) ], hopping = hop)
SL = TBSuperLattice(tb_lattice =L, super_lattice_units = [ (2, 0), (0, 2) ])
# SumK function that will perform the sum over the BZ
SK = SumkDiscreteFromLattice (lattice = SL, n_points = 8, method = "Riemann")
# Defines G and Sigma with a block structure compatible with the SumK function
G= BlockGf( name_block_generator = [ (s, GfImFreq(indices = SK.GFBlocIndices, mesh = S.G.mesh)) for s in ['up', 'down'] ], make_copies = False)
Sigma = G.copy()
# Init Sigma
for n, B in S.Sigma : B <<= 2.0
S.symm_to_real(gf_in = S.Sigma, gf_out = Sigma) # Embedding
# Computes sum over BZ and returns density
dens = (SK(mu = Chemical_potential, Sigma = Sigma, field = None , result = G).total_density()/4)
mpi.report("Total density = %.3f"%dens)
S.real_to_symm(gf_in = G, gf_out = S.G) # Extraction
S.G0 = inverse(S.Sigma + inverse(S.G)) # Finally get S.G0
# Solve the impurity problem
S.solve(n_cycles = 3000, n_warmup_cycles = 0, length_cycle = 10, n_legendre = 30)
# Opens the results shelve
if mpi.is_master_node():
Results = HDFArchive("cdmft_4_sites.output.h5", 'w')
Results["G"] = S.G
Results["Gl"] = S.G_legendre
def read_symmetry_input(self, orbits, symm_file, symm_subgrp, SO, SP):
"""
Reads input for the symmetrisations from symm_file, which is case.sympar or case.symqmc.
"""
if not (mpi.is_master_node()): return
mpi.report("Reading symmetry input from %s..." % symm_file)
n_orbits = len(orbits)
R = read_fortran_file(symm_file)
try:
n_s = int(R.next()) # Number of symmetry operations
n_atoms = int(R.next()) # number of atoms involved
perm = [[int(R.next()) for i in xrange(n_atoms)]
for j in xrange(n_s)] # list of permutations of the atoms
if SP:
time_inv = [int(R.next()) for j in xrange(n_s)
] # timeinversion for SO xoupling
else:
time_inv = [0 for j in xrange(n_s)]
# Now read matrices:
mat = []
for in_s in xrange(n_s):
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[in_s][orb][i, j] = R.next() # real part
for i in xrange(orbits[orb][3]):
for j in xrange(orbits[orb][3]):
mat[in_s][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 = HDFArchive(self.hdf_file, 'a')
if not (symm_subgrp in ar): ar.create_group(symm_subgrp)
thingstowrite = [
'n_s', 'n_atoms', 'perm', 'orbits', 'SO', 'SP', 'time_inv', 'mat',
'mat_tinv'
]
for it in thingstowrite:
exec "ar['%s']['%s'] = %s" % (symm_subgrp, it, it)
del ar
chemical_potential,dc_imp,dc_energ = SK.load(['chemical_potential','dc_imp','dc_energ'])
S.Sigma_iw << mpi.bcast(S.Sigma_iw)
chemical_potential = mpi.bcast(chemical_potential)
dc_imp = mpi.bcast(dc_imp)
dc_energ = mpi.bcast(dc_energ)
SK.set_mu(chemical_potential)
SK.set_dc(dc_imp,dc_energ)
for iteration_number in range(1,loops+1):
if mpi.is_master_node(): print "Iteration = ", iteration_number
SK.symm_deg_gf(S.Sigma_iw,orb=0) # symmetrise Sigma
SK.set_Sigma([ S.Sigma_iw ]) # set Sigma into the SumK class
chemical_potential = SK.calc_mu( precision = prec_mu ) # find the chemical potential for given density
S.G_iw << SK.extract_G_loc()[0] # calc the local Green function
mpi.report("Total charge of Gloc : %.6f"%S.G_iw.total_density())
# Init the DC term and the real part of Sigma, if no previous runs found:
if (iteration_number==1 and previous_present==False):
dm = S.G_iw.density()
SK.calc_dc(dm, U_interact = U, J_hund = J, orb = 0, use_dc_formula = dc_type)
S.Sigma_iw << SK.dc_imp[0]['up'][0,0]
# Calculate new G0_iw to input into the solver:
if mpi.is_master_node():
# We can do a mixing of Delta in order to stabilize the DMFT iterations:
S.G0_iw << S.Sigma_iw + inverse(S.G_iw)
ar = HDFArchive(dft_filename+'.h5','a')
if (iteration_number>1 or previous_present):
mpi.report("Mixing input Delta with factor %s"%delta_mix)
Delta = (delta_mix * delta(S.G0_iw)) + (1.0-delta_mix) * ar['dmft_output']['Delta_iw']
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:
energy_unit = R.next() # read the energy convertion factor
n_k = 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
shells = [[int(R.next()) for i in range(4)]
for icrsh in range(n_shells)
] # reads iatom, sort, l, dim
#shells = numpy.array(shells)
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...
#corr_shells = numpy.array(corr_shells)
use_rotations = 1
rot_mat = [
numpy.identity(corr_shells[icrsh][3], numpy.complex_)
for icrsh in xrange(n_corr_shells)
]
# read the matrices
rot_mat_time_inv = [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]):
rot_mat[icrsh][i, j] = R.next()
for i in xrange(corr_shells[icrsh][3]): # read imaginary part:
for j in xrange(corr_shells[icrsh][3]):
rot_mat[icrsh][i, j] += 1j * R.next()
if (SP == 1): # read time inversion flag:
rot_mat_time_inv[icrsh] = int(R.next())
# Read here the infos for the transformation of the basis:
n_reps = [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):
n_reps[icrsh] = int(R.next(
)) # number of representatives ("subsets"), e.g. t2g and eg
dim_reps[icrsh] = [
int(R.next()) for i in range(n_reps[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:
n_spin_blocs = SP + 1 - SO
# read the list of n_orbitals for all k points
n_orbitals = numpy.zeros([n_k, n_spin_blocs], numpy.int)
#n_orbitals = [ [0 for isp in range(n_spin_blocs)] for ik in xrange(n_k)]
for isp in range(n_spin_blocs):
for ik in xrange(n_k):
#n_orbitals[ik][isp] = int(R.next())
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(n_spin_blocs)]
# for ik in range(n_k) ]
proj_mat = numpy.zeros([
n_k, n_spin_blocs, n_corr_shells,
max(numpy.array(corr_shells)[:, 3]),
max(n_orbitals)
], numpy.complex_)
# Read the projectors from the file:
for ik in xrange(n_k):
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(n_spin_blocs):
for i in xrange(no):
for j in xrange(n_orbitals[ik][isp]):
#proj_mat[ik][isp][icrsh][i,j] = R.next()
proj_mat[ik, isp, icrsh, i, j] = R.next()
# now Imag part:
for isp in range(n_spin_blocs):
for i in xrange(no):
for j in xrange(n_orbitals[ik][isp]):
#proj_mat[ik][isp][icrsh][i,j] += 1j * R.next()
proj_mat[ik, isp, icrsh, i, j] += 1j * R.next()
# now define the arrays for weights and hopping ...
bz_weights = numpy.ones([n_k], numpy.float_) / float(
n_k) # w(k_index), default normalisation
#hopping = [ [numpy.zeros([n_orbitals[ik][isp],n_orbitals[ik][isp]],numpy.complex_)
# for isp in range(n_spin_blocs)] for ik in xrange(n_k) ]
hopping = numpy.zeros(
[n_k, n_spin_blocs,
max(n_orbitals),
max(n_orbitals)], numpy.complex_)
# weights in the file
for ik in xrange(n_k):
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(n_spin_blocs):
for ik in xrange(n_k):
no = n_orbitals[ik][isp]
for i in xrange(no):
#hopping[ik][isp][i,i] = R.next() * energy_unit
hopping[ik, isp, i, i] = R.next() * energy_unit
#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.n_spin_blocs = n_spin_blocs
self.n_orbitals = n_orbitals
self.n_k = n_k
self.SO = SO
self.SP = SP
self.energy_unit = energy_unit
except StopIteration: # a more explicit error if the file is corrupted.
raise "SumkLDA : reading file HMLT_file failed!"
R.close()
#print proj_mat[0]
#-----------------------------------------
# Store the input into HDF5:
ar = HDFArchive(self.hdf_file, 'a')
if not (self.lda_subgrp in ar): ar.create_group(self.lda_subgrp)
# The subgroup containing the data. If it does not exist, it is created.
# If it exists, the data is overwritten!!!
ar[self.lda_subgrp]['energy_unit'] = energy_unit
ar[self.lda_subgrp]['n_k'] = n_k
ar[self.lda_subgrp]['k_dep_projection'] = k_dep_projection
ar[self.lda_subgrp]['SP'] = SP
ar[self.lda_subgrp]['SO'] = SO
ar[self.lda_subgrp]['charge_below'] = charge_below
ar[self.lda_subgrp]['density_required'] = density_required
ar[self.lda_subgrp]['symm_op'] = symm_op
ar[self.lda_subgrp]['n_shells'] = n_shells
ar[self.lda_subgrp]['shells'] = shells
ar[self.lda_subgrp]['n_corr_shells'] = n_corr_shells
ar[self.lda_subgrp]['corr_shells'] = corr_shells
ar[self.lda_subgrp]['use_rotations'] = use_rotations
ar[self.lda_subgrp]['rot_mat'] = rot_mat
ar[self.lda_subgrp]['rot_mat_time_inv'] = rot_mat_time_inv
ar[self.lda_subgrp]['n_reps'] = n_reps
ar[self.lda_subgrp]['dim_reps'] = dim_reps
ar[self.lda_subgrp]['T'] = T
ar[self.lda_subgrp]['n_orbitals'] = n_orbitals
ar[self.lda_subgrp]['proj_mat'] = proj_mat
ar[self.lda_subgrp]['bz_weights'] = bz_weights
ar[self.lda_subgrp]['hopping'] = hopping
del ar
# Symmetries are used,
# Now do the symmetries for correlated orbitals:
self.read_symmetry_input(orbits=corr_shells,
symm_file=self.symm_file,
symm_subgrp=self.symm_subgrp,
SO=SO,
SP=SP)
def solve(self, U_int, J_hund, T=None, verbosity=0, Iteration_Number=1, Test_Convergence=0.0001):
"""Calculation of the impurity Greens function using Hubbard-I"""
if self.Converged :
mpi.report("Solver %(name)s has already converged: SKIPPING"%self.__dict__)
return
if mpi.is_master_node():
self.verbosity = verbosity
else:
self.verbosity = 0
#self.Nmoments = 5
ur,ujmn,umn=self.__set_umatrix(U=U_int,J=J_hund,T=T)
M = [x for x in self.G.mesh]
self.zmsb = numpy.array([x for x in M],numpy.complex_)
# # for the tails:
# tailtempl={}
# for sig,g in self.G:
# tailtempl[sig] = copy.deepcopy(g.tail)
# for i in range(9): tailtempl[sig][i] *= 0.0
# self.__save_eal('eal.dat',Iteration_Number)
# mpi.report( "Starting Fortran solver %(name)s"%self.__dict__)
self.Sigma_Old <<= self.Sigma
self.G_Old <<= self.G
# # call the fortran solver:
# temp = 1.0/self.beta
# gf,tail,self.atocc,self.atmag = gf_hi_fullu(e0f=self.ealmat, ur=ur, umn=umn, ujmn=ujmn,
# zmsb=self.zmsb, nmom=self.Nmoments, ns=self.Nspin, temp=temp, verbosity = self.verbosity)
#self.sig = sigma_atomic_fullu(gf=self.gf,e0f=self.eal,zmsb=self.zmsb,ns=self.Nspin,nlm=self.Nlm)
def print_matrix(m):
for row in m:
print ''.join(map("{0:12.7f}".format, row))
# Hartree-Fock solver
self.Sigma.zero()
dm = self.G.density()
if mpi.is_master_node():
# print
# print " Reduced U-matrix:"
# print " U:"
# print_matrix(ujmn)
# print " Up:"
# print_matrix(umn)
#
## sig_test = {bl: numpy.zeros((self.Nlm, self.Nlm)) for bl in dm}
# sig_test = {}
# sig_test['up'] = numpy.dot(umn, dm['up'].real) + numpy.dot(ujmn, dm['down'].real)
# sig_test['down'] = numpy.dot(umn, dm['down'].real) + numpy.dot(ujmn, dm['up'].real)
# print " Sigma test:"
# print_matrix(sig_test['up'])
print
print " Density matrix (up):"
print_matrix(dm['up'])
print
print " Density matrix (down):"
print_matrix(dm['down'])
if self.dudarev:
Ueff = U_int - J_hund
corr_energy = 0.0
dft_dc = 0.0
for bl1 in dm:
# (U - J) * (1/2 - n)
self.Sigma[bl1] << Ueff * (0.5 * numpy.identity(self.Nlm) - dm[bl1])
# 1/2 (U - J) * \sum_{\sig} [\sum_{m} n_{m,m \sig} - \sum_{m1,m2} n_{m1,m2 \sig} n_{m2,m1 \sig}]
corr_energy += 0.5 * Ueff * (dm[bl1].trace() - (dm[bl1]*dm[bl1].conj()).sum()).real
# V[n] * n^{\dagger}
dft_dc += (self.Sigma[bl1](0) * dm[bl1].conj()).sum().real
else:
# !!!!!
# !!!!! Mind the order of indices in the 4-index matrix!
# !!!!!
for il1 in xrange(self.Nlm):
for il2 in xrange(self.Nlm):
for il3 in xrange(self.Nlm):
for il4 in xrange(self.Nlm):
for bl1 in dm:
for bl2 in dm:
self.Sigma[bl1][il1, il2] += ur[il1, il3, il2, il4] * dm[bl2][il3, il4]
if bl1 == bl2:
self.Sigma[bl1][il1, il2] -= ur[il1, il3, il4, il2] * dm[bl1][il3, il4]
if mpi.is_master_node() and self.verbosity > 0:
print
print " Sigma (up):"
print_matrix(self.Sigma['up'](0).real)
print
print " Sigma (down):"
print_matrix(self.Sigma['down'](0).real)
# if (self.verbosity==0):
# # No fortran output, so give basic results here
# mpi.report("Atomic occupancy in Hubbard I Solver : %s"%self.atocc)
# mpi.report("Atomic magn. mom. in Hubbard I Solver : %s"%self.atmag)
# transfer the data to the GF class:
if (self.UseSpinOrbit):
nlmtot = self.Nlm*2 # only one block in this case!
else:
nlmtot = self.Nlm
# M={}
# isp=-1
# for a,al in self.gf_struct:
# isp+=1
# M[a] = numpy.array(gf[isp*nlmtot:(isp+1)*nlmtot,isp*nlmtot:(isp+1)*nlmtot,:]).transpose(2,0,1).copy()
# for i in range(min(self.Nmoments,8)):
# tailtempl[a][i+1] = tail[i][isp*nlmtot:(isp+1)*nlmtot,isp*nlmtot:(isp+1)*nlmtot]
#
# #glist = lambda : [ GfImFreq(indices = al, beta = self.beta, n_points = self.Nmsb, data =M[a], tail =self.tailtempl[a])
# # for a,al in self.gf_struct]
# glist = lambda : [ GfImFreq(indices = al, beta = self.beta, n_points = self.Nmsb) for a,al in self.gf_struct]
# self.G = BlockGf(name_list = self.a_list, block_list = glist(),make_copies=False)
#
# self.__copy_Gf(self.G,M,tailtempl)
#
# # Self energy:
# self.G0 <<= iOmega_n
#
# M = [ self.ealmat[isp*nlmtot:(isp+1)*nlmtot,isp*nlmtot:(isp+1)*nlmtot] for isp in range((2*self.Nlm)/nlmtot) ]
# self.G0 -= M
# self.Sigma <<= self.G0 - inverse(self.G)
#
# # invert G0
# self.G0.invert()
def test_distance(G1,G2, dist) :
def f(G1,G2) :
#print abs(G1.data - G2.data)
dS = max(abs(G1.data - G2.data).flatten())
aS = max(abs(G1.data).flatten())
if mpi.is_master_node():
print " Distances:", dS, " vs ", aS * dist
return dS <= aS*dist
return reduce(lambda x,y : x and y, [f(g1,g2) for (i1,g1),(i2,g2) in izip(G1,G2)])
mpi.report("\nChecking Sigma for convergence...\nUsing tolerance %s"%Test_Convergence)
self.Converged = test_distance(self.Sigma,self.Sigma_Old,Test_Convergence)
if self.Converged :
mpi.report("Solver HAS CONVERGED")
else :
mpi.report("Solver has not yet converged")
return corr_energy, dft_dc
def five_plus_five(use_interaction=True):
results_file_name = "5_plus_5." + ("int."
if use_interaction else "") + "h5"
# Block structure of GF
L = 2 # d-orbital
spin_names = ("up", "dn")
orb_names = cubic_names(L)
# Input parameters
beta = 40.
mu = 26
U = 4.0
J = 0.7
F0 = U
F2 = J * (14.0 / (1.0 + 0.63))
F4 = F2 * 0.63
# Dump the local Hamiltonian to a text file (set to None to disable dumping)
H_dump = "H.txt"
# Dump Delta parameters to a text file (set to None to disable dumping)
Delta_dump = "Delta_params.txt"
# Hybridization function parameters
# Delta(\tau) is diagonal in the basis of cubic harmonics
# Each component of Delta(\tau) is represented as a list of single-particle
# terms parametrized by pairs (V_k,\epsilon_k).
delta_params = {
"xy": {
'V': 0.2,
'e': -0.2
},
"yz": {
'V': 0.2,
'e': -0.15
},
"z^2": {
'V': 0.2,
'e': -0.1
},
"xz": {
'V': 0.2,
'e': 0.05
},
"x^2-y^2": {
'V': 0.2,
'e': 0.4
}
}
atomic_levels = {
('up_xy', 0): -0.2,
('dn_xy', 0): -0.2,
('up_yz', 0): -0.15,
('dn_yz', 0): -0.15,
('up_z^2', 0): -0.1,
('dn_z^2', 0): -0.1,
('up_xz', 0): 0.05,
('dn_xz', 0): 0.05,
('up_x^2-y^2', 0): 0.4,
('dn_x^2-y^2', 0): 0.4
}
n_iw = 1025
n_tau = 10001
p = {}
p["max_time"] = -1
p["random_name"] = ""
p["random_seed"] = 123 * mpi.rank + 567
p["length_cycle"] = 50
#p["n_warmup_cycles"] = 5000
p["n_warmup_cycles"] = 500
p["n_cycles"] = int(1.e1 / mpi.size)
#p["n_cycles"] = int(5.e5 / mpi.size)
#p["n_cycles"] = int(5.e6 / mpi.size)
p["partition_method"] = "autopartition"
p["measure_G_tau"] = True
p["move_shift"] = True
p["move_double"] = True
p["measure_pert_order"] = False
p["performance_analysis"] = False
p["use_trace_estimator"] = False
mpi.report("Welcome to 5+5 (5 orbitals + 5 bath sites) test.")
gf_struct = set_operator_structure(spin_names, orb_names, False)
mkind = get_mkind(False, None)
H = Operator()
if use_interaction:
# Local Hamiltonian
U_mat = U_matrix(L, [F0, F2, F4], basis='cubic')
H += h_int_slater(spin_names, orb_names, U_mat, False, H_dump=H_dump)
else:
mu = 0.
p["h_int"] = H
# Quantum numbers (N_up and N_down)
QN = [Operator(), Operator()]
for cn in orb_names:
for i, sn in enumerate(spin_names):
QN[i] += n(*mkind(sn, cn))
if p["partition_method"] == "quantum_numbers": p["quantum_numbers"] = QN
mpi.report("Constructing the solver...")
# Construct the solver
S = SolverCore(beta=beta, gf_struct=gf_struct, n_tau=n_tau, n_iw=n_iw)
mpi.report("Preparing the hybridization function...")
H_hyb = Operator()
# Set hybridization function
if Delta_dump: Delta_dump_file = open(Delta_dump, 'w')
for sn, cn in product(spin_names, orb_names):
bn, i = mkind(sn, cn)
V = delta_params[cn]['V']
e = delta_params[cn]['e']
delta_w = Gf(mesh=MeshImFreq(beta, 'Fermion', n_iw), target_shape=[])
delta_w << (V**2) * inverse(iOmega_n - e)
S.G0_iw[bn][i, i] << inverse(iOmega_n + mu - atomic_levels[(bn, i)] -
delta_w)
cnb = cn + '_b' # bath level
a = sn + '_' + cn
b = sn + '_' + cn + '_b'
H_hyb += ( atomic_levels[(bn,i)] - mu ) * n(a, 0) + \
n(b,0) * e + V * ( c(a,0) * c_dag(b,0) + c(b,0) * c_dag(a,0) )
# Dump Delta parameters
if Delta_dump:
Delta_dump_file.write(bn + '\t')
Delta_dump_file.write(str(V) + '\t')
Delta_dump_file.write(str(e) + '\n')
if mpi.is_master_node():
filename_ham = 'data_Ham%s.h5' % ('_int' if use_interaction else '')
with HDFArchive(filename_ham, 'w') as arch:
arch['H'] = H_hyb + H
arch['gf_struct'] = gf_struct
arch['beta'] = beta
mpi.report("Running the simulation...")
# Solve the problem
S.solve(**p)
# Save the results
if mpi.is_master_node():
Results = HDFArchive(results_file_name, 'w')
Results['G_tau'] = S.G_tau
Results['G0_iw'] = S.G0_iw
Results['use_interaction'] = use_interaction
Results['delta_params'] = delta_params
Results['spin_names'] = spin_names
Results['orb_names'] = orb_names
import __main__
Results.create_group("log")
log = Results["log"]
log["version"] = version.version
log["triqs_hash"] = version.triqs_hash
log["cthyb_hash"] = version.cthyb_hash
log["script"] = inspect.getsource(__main__)
n_iw = 1025
n_tau = 10001
p = {}
p["max_time"] = -1
p["random_name"] = ""
p["random_seed"] = 123 * mpi.rank + 567
p["length_cycle"] = 50
p["n_warmup_cycles"] = 20000
p["n_cycles"] = 1000000
results_file_name = "spinless"
if use_qn: results_file_name += ".qn"
results_file_name += ".h5"
mpi.report(
"Welcome to spinless (spinless electrons on a correlated dimer) test.")
H = U * n("tot", "A") * n("tot", "B")
QN = []
if use_qn:
QN.append(n("tot", "A") + n("tot", "B"))
p["partition_method"] = "quantum_numbers"
p["quantum_numbers"] = QN
gf_struct = {"tot": ["A", "B"]}
mpi.report("Constructing the solver...")
## Construct the solver
S = SolverCore(beta=beta, gf_struct=gf_struct, n_iw=n_iw, n_tau=n_tau)
def get_chi0_wnk(g_wk, nw=1, nwf=None):
r""" Compute the generalized lattice bubble susceptibility
:math:`\chi^{(0)}_{abcd}(\omega, \nu, \mathbf{k})` from the single-particle
Green's function :math:`G_{ab}(\omega, \mathbf{k})`.
Parameters
----------
g_wk : Single-particle Green's function :math:`G_{ab}(\omega, \mathbf{k})`.
nw : Number of bosonic freqiencies in :math:`\chi`.
nwf : Number of fermionic freqiencies in :math:`\chi`.
Returns
-------
chi0_wnk : Generalized lattice bubble susceptibility
:math:`\chi^{(0)}_{abcd}(\omega, \nu, \mathbf{k})`
"""
fmesh = g_wk.mesh.components[0]
kmesh = g_wk.mesh.components[1]
if nwf is None:
nwf = len(fmesh) / 2
mpi.barrier()
mpi.report('g_wk ' + str(g_wk[Idx(2), Idx(0, 0, 0)][0, 0]))
n = np.sum(g_wk.data) / len(kmesh)
mpi.report('n ' + str(n))
mpi.barrier()
mpi.report('--> g_wr from g_wk')
g_wr = fourier_wk_to_wr(g_wk)
mpi.barrier()
mpi.report('g_wr ' + str(g_wr[Idx(2), Idx(0, 0, 0)][0, 0]))
n_r = np.sum(g_wr.data, axis=0)[0]
mpi.report('n_r=0 ' + str(n_r[0, 0]))
mpi.barrier()
mpi.report('--> chi0_wnr from g_wr')
chi0_wnr = chi0r_from_gr_PH(nw=nw, nn=nwf, g_nr=g_wr)
#mpi.report('--> chi0_wnr from g_wr (nompi)')
#chi0_wnr_nompi = chi0r_from_gr_PH_nompi(nw=nw, nn=nwf, g_wr=g_wr)
del g_wr
#abs_diff = np.abs(chi0_wnr.data - chi0_wnr_nompi.data)
#mpi.report('shape = ' + str(abs_diff.shape))
#idx = np.argmax(abs_diff)
#mpi.report('argmax = ' + str(idx))
#diff = np.max(abs_diff)
#mpi.report('diff = %6.6f' % diff)
#del chi0_wnr
#chi0_wnr = chi0_wnr_nompi
#exit()
mpi.barrier()
mpi.report('chi0_wnr ' +
str(chi0_wnr[Idx(0), Idx(0), Idx(0, 0, 0)][0, 0, 0, 0]))
chi0_r0 = np.sum(chi0_wnr[:, :, Idx(0, 0, 0)].data)
mpi.report('chi0_r0 ' + str(chi0_r0))
mpi.barrier()
mpi.report('--> chi0_wnk from chi0_wnr')
chi0_wnk = chi0q_from_chi0r(chi0_wnr)
del chi0_wnr
mpi.barrier()
mpi.report('chi0_wnk ' +
str(chi0_wnk[Idx(0), Idx(0), Idx(0, 0, 0)][0, 0, 0, 0]))
chi0 = np.sum(chi0_wnk.data) / len(kmesh)
mpi.report('chi0 = ' + str(chi0))
mpi.barrier()
#if mpi.is_master_node():
if False:
from triqs_tprf.ParameterCollection import ParameterCollection
p = ParameterCollection()
p.g_wk = g_wk
p.g_wr = g_wr
p.chi0_wnr = chi0_wnr
p.chi0_wnk = chi0_wnk
print '--> Writing debug info for BSE'
with HDFArchive('data_debug_bse.h5', 'w') as arch:
arch['p'] = p
mpi.barrier()
return chi0_wnk
#!/bin/env pytriqs
import pytriqs.utility.mpi as mpi
from pytriqs.gf import GfImFreq, iOmega_n, inverse
from pytriqs.operators import n
from pytriqs.archive import HDFArchive
from triqs_cthyb import SolverCore
mpi.report(
"Welcome to asymm_bath test (1 band with a small asymmetric hybridization function)."
)
mpi.report("This test helps to detect sampling problems.")
# H_loc parameters
beta = 40.0
ed = -1.0
U = 2.0
epsilon = [0.0, 0.1, 0.2, 0.3, 0.4, 0.5]
V = 0.2
# Parameters
n_iw = 1025
n_tau = 10001
p = {}
p["max_time"] = -1
p["random_name"] = ""
p["random_seed"] = 123 * mpi.rank + 567
p["length_cycle"] = 50
p["n_warmup_cycles"] = 20000
def anderson(use_qn=True, use_blocks=True):
spin_names = ("up","dn")
mkind = lambda spin: (spin,0) if use_blocks else ("tot",spin)
# Input parameters
beta = 10.0
U = 2.0
mu = 1.0
h = 0.1
V = 0.5
epsilon = 2.3
n_iw = 1025
n_tau = 10001
p = {}
p["max_time"] = -1
p["random_name"] = ""
p["random_seed"] = 123 * mpi.rank + 567
p["length_cycle"] = 50
p["n_warmup_cycles"] = 50000
p["n_cycles"] = 5000000
p["measure_density_matrix"] = True
p["use_norm_as_weight"] = True
results_file_name = "anderson"
if use_blocks: results_file_name += ".block"
if use_qn: results_file_name += ".qn"
results_file_name += ".h5"
mpi.report("Welcome to Anderson (1 correlated site + symmetric bath) test.")
H = U*n(*mkind("up"))*n(*mkind("dn"))
QN = []
if use_qn:
for spin in spin_names: QN.append(n(*mkind(spin)))
p["quantum_numbers"] = QN
p["partition_method"] = "quantum_numbers"
gf_struct = {}
for spin in spin_names:
bn, i = mkind(spin)
gf_struct.setdefault(bn,[]).append(i)
gf_struct = [ [key, value] for key, value in gf_struct.items() ] # convert from dict to list of lists
mpi.report("Constructing the solver...")
# Construct the solver
S = SolverCore(beta=beta, gf_struct=gf_struct, n_tau=n_tau, n_iw=n_iw)
mpi.report("Preparing the hybridization function...")
# Set hybridization function
delta_w = GfImFreq(indices = [0], beta=beta)
delta_w << (V**2) * inverse(iOmega_n - epsilon) + (V**2) * inverse(iOmega_n + epsilon)
for spin in spin_names:
bn, i = mkind(spin)
S.G0_iw[bn][i,i] << inverse(iOmega_n + mu - {'up':h,'dn':-h}[spin] - delta_w)
mpi.report("Running the simulation...")
# Solve the problem
S.solve(h_int=H, **p)
# Save the results
if mpi.is_master_node():
static_observables = {'Nup' : n(*mkind("up")), 'Ndn' : n(*mkind("dn")), 'unity' : Operator(1.0)}
dm = S.density_matrix
for oname in static_observables.keys():
print oname, trace_rho_op(dm,static_observables[oname],S.h_loc_diagonalization)
with HDFArchive(results_file_name,'w') as Results:
Results['G_tau'] = S.G_tau
#!/bin/env pytriqs
import pytriqs.utility.mpi as mpi
from pytriqs.gf.local import *
from pytriqs.operators import *
from pytriqs.archive import HDFArchive
from pytriqs.applications.impurity_solvers.cthyb import *
mpi.report("Welcome to asymm_bath test (1 band with a small asymmetric hybridization function).")
mpi.report("This test helps to detect sampling problems.")
# H_loc parameters
beta = 40.0
ed = -1.0
U = 2.0
epsilon = [0.0,0.1,0.2,0.3,0.4,0.5]
V = 0.2
# Parameters
n_iw = 1025
n_tau = 10001
p = {}
p["max_time"] = -1
p["random_name"] = ""
p["random_seed"] = 123 * mpi.rank + 567
p["length_cycle"] = 50
p["n_warmup_cycles"] = 20000
p["n_cycles"] = 1000000
p["performance_analysis"] = True
for use_qn in (True, False):
n_iw = 1025
n_tau = 10001
p = {}
p["max_time"] = -1
p["random_name"] = ""
p["random_seed"] = 123 * mpi.rank + 567
p["length_cycle"] = 50
p["n_warmup_cycles"] = 50000
p["n_cycles"] = 3000000
results_file_name = "kanamori" + (".qn" if use_qn else "") + ".h5"
mpi.report("Welcome to Kanamori benchmark.")
gf_struct = set_operator_structure(spin_names,orb_names,False)
mkind = get_mkind(False,None)
## Hamiltonian
H = h_int_kanamori(spin_names,orb_names,
np.array([[0,U-3*J],[U-3*J,0]]),
np.array([[U,U-2*J],[U-2*J,U]]),
J,False)
if use_qn:
QN = [sum([n(*mkind("up",o)) for o in orb_names],Operator()),
sum([n(*mkind("dn",o)) for o in orb_names],Operator())]
for o in orb_names:
dn = n(*mkind("up",o)) - n(*mkind("dn",o))
def set_U_matrix(U_interact,J_hund,n_orb,l,use_matrix=True,T=None,sl_int=None,use_spinflip=False,dim_reps=None,irep=None):
""" Set up the interaction vertex"""
offset = 0
U4ind = None
U = None
Up = None
if (use_matrix):
if not (sl_int is None):
Umat = Umatrix(l=l)
assert len(sl_int)==(l+1),"sl_int has the wrong length"
if (type(sl_int)==ListType):
Rcl = numpy.array(sl_int)
else:
Rcl = sl_int
Umat(T=T,Rcl=Rcl)
else:
if ((U_interact==None)and(J_hund==None)):
mpi.report("Give U,J or Slater integrals!!!")
assert 0
Umat = Umatrix(U_interact=U_interact, J_hund=J_hund, l=l)
Umat(T=T)
Umat.reduce_matrix()
if (Umat.N==Umat.Nmat):
# Transformation T is of size 2l+1
U = Umat.U
Up = Umat.Up
else:
# Transformation is of size 2(2l+1)
U = Umat.U
# now we have the reduced matrices U and Up, we need it for tail fitting anyways
if (use_spinflip):
#Take the 4index Umatrix
# check for imaginary matrix elements:
if (abs(Umat.Ufull.imag)>0.0001).any():
mpi.report("WARNING: complex interaction matrix!! Ignoring imaginary part for the moment!")
mpi.report("If you want to change this, look into Wien2k/solver_multiband.py")
U4ind = Umat.Ufull.real
# this will be changed for arbitrary irep:
# use only one subgroup of orbitals?
if not (irep is None):
#print irep, dim_reps
assert not (dim_reps is None), "Dimensions of the representatives are missing!"
assert n_orb==dim_reps[irep-1],"Dimensions of dimrep and n_orb do not fit!"
for ii in range(irep-1):
offset += dim_reps[ii]
else:
if ((U_interact==None)and(J_hund==None)):
mpi.report("For Kanamori representation, give U and J!!")
assert 0
U = numpy.zeros([n_orb,n_orb],numpy.float_)
Up = numpy.zeros([n_orb,n_orb],numpy.float_)
for i in range(n_orb):
for j in range(n_orb):
if (i==j):
Up[i,i] = U_interact
else:
Up[i,j] = U_interact - 2.0*J_hund
U[i,j] = U_interact - 3.0*J_hund
return U, Up, U4ind, offset
def __init__(self, hdf_file, mu = 0.0, h_field = 0.0, use_lda_blocks = False, lda_data = 'SumK_LDA', symm_corr_data = 'SymmCorr',
par_proj_data = 'SumK_LDA_ParProj', symm_par_data = 'SymmPar', bands_data = 'SumK_LDA_Bands'):
"""
Initialises the class from data previously stored into an HDF5
"""
if not (type(hdf_file)==StringType):
mpi.report("Give a string for the HDF5 filename to read the input!")
else:
self.hdf_file = hdf_file
self.lda_data = lda_data
self.par_proj_data = par_proj_data
self.bands_data = bands_data
self.symm_par_data = symm_par_data
self.symm_corr_data = symm_corr_data
self.block_names = [ ['up','down'], ['ud'] ]
self.n_spin_blocks_gf = [2,1]
self.Gupf = None
self.h_field = h_field
# read input from HDF:
things_to_read = ['energy_unit','n_k','k_dep_projection','SP','SO','charge_below','density_required',
'symm_op','n_shells','shells','n_corr_shells','corr_shells','use_rotations','rot_mat',
'rot_mat_time_inv','n_reps','dim_reps','T','n_orbitals','proj_mat','bz_weights','hopping']
optional_things = ['gf_struct_solver','map_inv','map','chemical_potential','dc_imp','dc_energ','deg_shells']
#ar=HDFArchive(self.hdf_file,'a')
#del ar
self.retval = self.read_input_from_hdf(subgrp=self.lda_data,things_to_read=things_to_read,optional_things=optional_things)
#ar=HDFArchive(self.hdf_file,'a')
#del ar
if (self.SO) and (abs(self.h_field)>0.000001):
self.h_field=0.0
mpi.report("For SO, the external magnetic field is not implemented, setting it to 0!!")
self.inequiv_shells(self.corr_shells) # determine the number of inequivalent correlated shells
# field to convert block_names to indices
self.names_to_ind = [{}, {}]
for ibl in range(2):
for inm in range(self.n_spin_blocks_gf[ibl]):
self.names_to_ind[ibl][self.block_names[ibl][inm]] = inm * self.SP #(self.Nspinblocs-1)
# GF structure used for the local things in the k sums
self.gf_struct_corr = [ [ (al, range( self.corr_shells[i][3])) for al in self.block_names[self.corr_shells[i][4]] ]
for i in xrange(self.n_corr_shells) ]
if not (self.retval['gf_struct_solver']):
# No gf_struct was stored in HDF, so first set a standard one:
self.gf_struct_solver = [ [ (al, range( self.corr_shells[self.invshellmap[i]][3]) )
for al in self.block_names[self.corr_shells[self.invshellmap[i]][4]] ]
for i in xrange(self.n_inequiv_corr_shells) ]
self.map = [ {} for i in xrange(self.n_inequiv_corr_shells) ]
self.map_inv = [ {} for i in xrange(self.n_inequiv_corr_shells) ]
for i in xrange(self.n_inequiv_corr_shells):
for al in self.block_names[self.corr_shells[self.invshellmap[i]][4]]:
self.map[i][al] = [al for j in range( self.corr_shells[self.invshellmap[i]][3] ) ]
self.map_inv[i][al] = al
if not (self.retval['dc_imp']):
# init the double counting:
self.__init_dc()
if not (self.retval['chemical_potential']):
self.chemical_potential = mu
if not (self.retval['deg_shells']):
self.deg_shells = [ [] for i in range(self.n_inequiv_corr_shells)]
if self.symm_op:
#mpi.report("Do the init for symm:")
self.Symm_corr = Symmetry(hdf_file,subgroup=self.symm_corr_data)
# determine the smallest blocs, if wanted:
if (use_lda_blocks): dm=self.analyse_BS()
# now save things again to HDF5:
if (mpi.is_master_node()):
ar=HDFArchive(self.hdf_file,'a')
ar[self.lda_data]['h_field'] = self.h_field
del ar
self.save()
def analyse_BS(self, threshold = 0.00001, include_shells = None, dm = None):
""" Determines the Greens function block structure from the simple point integration"""
if (dm==None): dm = self.simple_point_dens_mat()
dens_mat = [dm[self.invshellmap[ish]] for ish in xrange(self.n_inequiv_corr_shells) ]
if include_shells is None: include_shells=range(self.n_inequiv_corr_shells)
for ish in include_shells:
#self.gf_struct_solver.append([])
self.gf_struct_solver[ish] = []
gf_struct_temp = []
a_list = [a for a,al in self.gf_struct_corr[self.invshellmap[ish]] ]
for a in a_list:
dm = dens_mat[ish][a]
dmbool = (abs(dm) > threshold) # gives an index list of entries larger that threshold
offdiag = []
for i in xrange(len(dmbool)):
for j in xrange(i,len(dmbool)):
if ((dmbool[i,j])&(i!=j)): offdiag.append([i,j])
NBlocs = len(dmbool)
blocs = [ [i] for i in range(NBlocs) ]
for i in range(len(offdiag)):
if (offdiag[i][0]!=offdiag[i][1]):
for j in range(len(blocs[offdiag[i][1]])): blocs[offdiag[i][0]].append(blocs[offdiag[i][1]][j])
del blocs[offdiag[i][1]]
for j in range(i+1,len(offdiag)):
if (offdiag[j][0]==offdiag[i][1]): offdiag[j][0]=offdiag[i][0]
if (offdiag[j][1]==offdiag[i][1]): offdiag[j][1]=offdiag[i][0]
if (offdiag[j][0]>offdiag[i][1]): offdiag[j][0] -= 1
if (offdiag[j][1]>offdiag[i][1]): offdiag[j][1] -= 1
offdiag[j].sort()
NBlocs-=1
for i in range(NBlocs):
blocs[i].sort()
self.gf_struct_solver[ish].append( ('%s%s'%(a,i),range(len(blocs[i]))) )
gf_struct_temp.append( ('%s%s'%(a,i),blocs[i]) )
# map is the mapping of the blocs from the SK blocs to the CTQMC blocs:
self.map[ish][a] = range(len(dmbool))
for ibl in range(NBlocs):
for j in range(len(blocs[ibl])):
self.map[ish][a][blocs[ibl][j]] = '%s%s'%(a,ibl)
self.map_inv[ish]['%s%s'%(a,ibl)] = a
# now calculate degeneracies of orbitals:
dm = {}
for bl in gf_struct_temp:
bln = bl[0]
ind = bl[1]
# get dm for the blocks:
dm[bln] = numpy.zeros([len(ind),len(ind)],numpy.complex_)
for i in range(len(ind)):
for j in range(len(ind)):
dm[bln][i,j] = dens_mat[ish][self.map_inv[ish][bln]][ind[i],ind[j]]
for bl in gf_struct_temp:
for bl2 in gf_struct_temp:
if (dm[bl[0]].shape==dm[bl2[0]].shape) :
if ( ( (abs(dm[bl[0]]-dm[bl2[0]])<threshold).all() ) and (bl[0]!=bl2[0]) ):
# check if it was already there:
ind1=-1
ind2=-2
for n,ind in enumerate(self.deg_shells[ish]):
if (bl[0] in ind): ind1=n
if (bl2[0] in ind): ind2=n
if ((ind1<0)and(ind2>=0)):
self.deg_shells[ish][ind2].append(bl[0])
elif ((ind1>=0)and(ind2<0)):
self.deg_shells[ish][ind1].append(bl2[0])
elif ((ind1<0)and(ind2<0)):
self.deg_shells[ish].append([bl[0],bl2[0]])
if (mpi.is_master_node()):
ar=HDFArchive(self.hdf_file,'a')
ar[self.lda_data]['gf_struct_solver'] = self.gf_struct_solver
ar[self.lda_data]['map'] = self.map
ar[self.lda_data]['map_inv'] = self.map_inv
try:
ar[self.lda_data]['deg_shells'] = self.deg_shells
except:
mpi.report("deg_shells not stored, degeneracies not found")
del ar
return dens_mat
def solve_lattice_bse(g_wk, gamma_wnn, tail_corr_nwf=None):
fmesh_g = g_wk.mesh.components[0]
kmesh = g_wk.mesh.components[1]
bmesh = gamma_wnn.mesh.components[0]
fmesh = gamma_wnn.mesh.components[1]
nk = len(kmesh)
nw = (len(bmesh) + 1) / 2
nwf = len(fmesh) / 2
nwf_g = len(fmesh_g) / 2
if mpi.is_master_node():
print tprf_banner(), "\n"
print 'Lattcie BSE with local vertex approximation.\n'
print 'nk =', nk
print 'nw =', nw
print 'nwf =', nwf
print 'nwf_g =', nwf_g
print 'tail_corr_nwf =', tail_corr_nwf
print
if tail_corr_nwf is None:
tail_corr_nwf = nwf
mpi.report('--> chi0_wnk_tail_corr')
chi0_wnk_tail_corr = get_chi0_wnk(g_wk, nw=nw, nwf=tail_corr_nwf)
mpi.report('--> trace chi0_wnk_tail_corr (WARNING! NO TAIL FIT. FIXME!)')
chi0_wk_tail_corr = chi0q_sum_nu_tail_corr_PH(chi0_wnk_tail_corr)
#chi0_wk_tail_corr = chi0q_sum_nu(chi0_wnk_tail_corr)
mpi.barrier()
mpi.report('B1 ' +
str(chi0_wk_tail_corr[Idx(0), Idx(0, 0, 0)][0, 0, 0, 0]))
mpi.barrier()
mpi.report('--> chi0_wnk_tail_corr to chi0_wnk')
if tail_corr_nwf != nwf:
mpi.report('--> fixed_fermionic_window_python_wnk')
chi0_wnk = fixed_fermionic_window_python_wnk(chi0_wnk_tail_corr,
nwf=nwf)
else:
chi0_wnk = chi0_wnk_tail_corr.copy()
del chi0_wnk_tail_corr
mpi.barrier()
mpi.report('C ' + str(chi0_wnk[Idx(0), Idx(0), Idx(0, 0, 0)][0, 0, 0, 0]))
mpi.barrier()
mpi.report('--> trace chi0_wnk')
chi0_wk = chi0q_sum_nu(chi0_wnk)
mpi.barrier()
mpi.report('D ' + str(chi0_wk[Idx(0), Idx(0, 0, 0)][0, 0, 0, 0]))
mpi.barrier()
dchi_wk = chi0_wk_tail_corr - chi0_wk
chi0_kw = Gf(mesh=MeshProduct(kmesh, bmesh),
target_shape=chi0_wk_tail_corr.target_shape)
chi0_kw.data[:] = chi0_wk_tail_corr.data.swapaxes(0, 1)
del chi0_wk
del chi0_wk_tail_corr
assert (chi0_wnk.mesh.components[0] == bmesh)
assert (chi0_wnk.mesh.components[1] == fmesh)
assert (chi0_wnk.mesh.components[2] == kmesh)
# -- Lattice BSE calc with built in trace
mpi.report('--> chi_kw from BSE')
#mpi.report('DEBUG BSE INACTIVE'*72)
chi_kw = chiq_sum_nu_from_chi0q_and_gamma_PH(chi0_wnk, gamma_wnn)
#chi_kw = chi0_kw.copy()
mpi.barrier()
mpi.report('--> chi_kw from BSE (done)')
del chi0_wnk
mpi.report('--> chi_kw tail corrected (using chi0_wnk)')
for k in kmesh:
chi_kw[
k, :] += dchi_wk[:,
k] # -- account for high freq of chi_0 (better than nothing)
del dchi_wk
mpi.report('--> solve_lattice_bse, done.')
return chi_kw, chi0_kw
def set_dc(self,dens_mat,U_interact,J_hund,orb=0,use_dc_formula=0,use_val=None):
"""Sets the double counting term for inequiv orbital orb
use_dc_formula=0: LDA+U FLL double counting, use_dc_formula=1: Held's formula.
use_dc_formula=2: AMF
Be sure that you use the correct interaction Hamiltonian!"""
#if (not hasattr(self,"dc_imp")): self.__init_dc()
#dm = [ {} for i in xrange(self.n_corr_shells)]
#for i in xrange(self.n_corr_shells):
# l = self.corr_shells[i][3] #*(1+self.corr_shells[i][4])
# for j in xrange(len(self.gf_struct_corr[i])):
# dm[i]['%s'%self.gf_struct_corr[i][j][0]] = numpy.zeros([l,l],numpy.float_)
for icrsh in xrange(self.n_corr_shells):
iorb = self.shellmap[icrsh] # iorb is the index of the inequivalent shell corresponding to icrsh
if (iorb==orb):
# do this orbital
Ncr = {}
l = self.corr_shells[icrsh][3] #*(1+self.corr_shells[icrsh][4])
for j in xrange(len(self.gf_struct_corr[icrsh])):
self.dc_imp[icrsh]['%s'%self.gf_struct_corr[icrsh][j][0]] = numpy.identity(l,numpy.float_)
blname = self.gf_struct_corr[icrsh][j][0]
Ncr[blname] = 0.0
for a,al in self.gf_struct_solver[iorb]:
#for bl in self.map[iorb][blname]:
bl = self.map_inv[iorb][a]
#print 'bl, valiue = ',bl,dens_mat[a].real.trace()
Ncr[bl] += dens_mat[a].real.trace()
#print 'Ncr=',Ncr
M = self.corr_shells[icrsh][3]
Ncrtot = 0.0
a_list = [a for a,al in self.gf_struct_corr[icrsh]]
for bl in a_list:
Ncrtot += Ncr[bl]
# average the densities if there is no SP:
if (self.SP==0):
for bl in a_list:
Ncr[bl] = Ncrtot / len(a_list)
# correction for SO: we have only one block in this case, but in DC we need N/2
elif (self.SP==1 and self.SO==1):
for bl in a_list:
Ncr[bl] = Ncrtot / 2.0
if (use_val is None):
if (use_dc_formula==0):
self.dc_energ[icrsh] = U_interact / 2.0 * Ncrtot * (Ncrtot-1.0)
for bl in a_list:
Uav = U_interact*(Ncrtot-0.5) - J_hund*(Ncr[bl] - 0.5)
self.dc_imp[icrsh][bl] *= Uav
self.dc_energ[icrsh] -= J_hund / 2.0 * (Ncr[bl]) * (Ncr[bl]-1.0)
mpi.report("DC for shell %(icrsh)i and block %(bl)s = %(Uav)f"%locals())
elif (use_dc_formula==1):
self.dc_energ[icrsh] = (U_interact + J_hund * (2.0-(M-1)) / (2*M-1) ) / 2.0 * Ncrtot * (Ncrtot-1.0)
for bl in a_list:
# Held's formula, with U_interact the interorbital onsite interaction
Uav = (U_interact + J_hund * (2.0-(M-1)) / (2*M-1) ) * (Ncrtot-0.5)
self.dc_imp[icrsh][bl] *= Uav
mpi.report("DC for shell %(icrsh)i and block %(bl)s = %(Uav)f"%locals())
elif (use_dc_formula==2):
self.dc_energ[icrsh] = 0.5 * U_interact * Ncrtot * Ncrtot
for bl in a_list:
# AMF
Uav = U_interact*(Ncrtot - Ncr[bl]/M) - J_hund * (Ncr[bl] - Ncr[bl]/M)
self.dc_imp[icrsh][bl] *= Uav
self.dc_energ[icrsh] -= (U_interact + (M-1)*J_hund)/M * 0.5 * Ncr[bl] * Ncr[bl]
mpi.report("DC for shell %(icrsh)i and block %(bl)s = %(Uav)f"%locals())
# output:
mpi.report("DC energy for shell %s = %s"%(icrsh,self.dc_energ[icrsh]))
else:
a_list = [a for a,al in self.gf_struct_corr[icrsh]]
for bl in a_list:
self.dc_imp[icrsh][bl] *= use_val
self.dc_energ[icrsh] = use_val * Ncrtot
# output:
mpi.report("DC for shell %(icrsh)i = %(use_val)f"%locals())
mpi.report("DC energy = %s"%self.dc_energ[icrsh])
def solve(self, U_int, J_hund, T=None, verbosity=0, Iteration_Number=1, Test_Convergence=0.0001):
"""Calculation of the impurity Greens function using Hubbard-I"""
if self.Converged :
mpi.report("Solver %(name)s has already converged: SKIPPING"%self.__dict__)
return
if mpi.is_master_node():
self.verbosity = verbosity
else:
self.verbosity = 0
#self.Nmoments = 5
ur,umn,ujmn=self.__set_umatrix(U=U_int,J=J_hund,T=T)
M = [x for x in self.G.mesh]
self.zmsb = numpy.array([x for x in M],numpy.complex_)
# for the tails:
tailtempl={}
for sig,g in self.G:
tailtempl[sig] = copy.deepcopy(g.tail)
for i in range(9): tailtempl[sig][i] *= 0.0
self.__save_eal('eal.dat',Iteration_Number)
mpi.report( "Starting Fortran solver %(name)s"%self.__dict__)
self.Sigma_Old <<= self.Sigma
self.G_Old <<= self.G
# call the fortran solver:
temp = 1.0/self.beta
gf,tail,self.atocc,self.atmag = gf_hi_fullu(e0f=self.ealmat, ur=ur, umn=umn, ujmn=ujmn,
zmsb=self.zmsb, nmom=self.Nmoments, ns=self.Nspin, temp=temp, verbosity = self.verbosity)
#self.sig = sigma_atomic_fullu(gf=self.gf,e0f=self.eal,zmsb=self.zmsb,ns=self.Nspin,nlm=self.Nlm)
if (self.verbosity==0):
# No fortran output, so give basic results here
mpi.report("Atomic occupancy in Hubbard I Solver : %s"%self.atocc)
mpi.report("Atomic magn. mom. in Hubbard I Solver : %s"%self.atmag)
# transfer the data to the GF class:
if (self.UseSpinOrbit):
nlmtot = self.Nlm*2 # only one block in this case!
else:
nlmtot = self.Nlm
M={}
isp=-1
for a,al in self.gf_struct:
isp+=1
M[a] = numpy.array(gf[isp*nlmtot:(isp+1)*nlmtot,isp*nlmtot:(isp+1)*nlmtot,:]).transpose(2,0,1).copy()
for i in range(min(self.Nmoments,8)):
tailtempl[a][i+1] = tail[i][isp*nlmtot:(isp+1)*nlmtot,isp*nlmtot:(isp+1)*nlmtot]
#glist = lambda : [ GfImFreq(indices = al, beta = self.beta, n_points = self.Nmsb, data =M[a], tail =self.tailtempl[a])
# for a,al in self.gf_struct]
glist = lambda : [ GfImFreq(indices = al, beta = self.beta, n_points = self.Nmsb) for a,al in self.gf_struct]
self.G = BlockGf(name_list = self.a_list, block_list = glist(),make_copies=False)
self.__copy_Gf(self.G,M,tailtempl)
# Self energy:
self.G0 <<= iOmega_n
M = [ self.ealmat[isp*nlmtot:(isp+1)*nlmtot,isp*nlmtot:(isp+1)*nlmtot] for isp in range((2*self.Nlm)/nlmtot) ]
self.G0 -= M
self.Sigma <<= self.G0 - inverse(self.G)
# invert G0
self.G0.invert()
def test_distance(G1,G2, dist) :
def f(G1,G2) :
#print abs(G1.data - G2.data)
dS = max(abs(G1.data - G2.data).flatten())
aS = max(abs(G1.data).flatten())
return dS <= aS*dist
return reduce(lambda x,y : x and y, [f(g1,g2) for (i1,g1),(i2,g2) in izip(G1,G2)])
mpi.report("\nChecking Sigma for convergence...\nUsing tolerance %s"%Test_Convergence)
self.Converged = test_distance(self.Sigma,self.Sigma_Old,Test_Convergence)
if self.Converged :
mpi.report("Solver HAS CONVERGED")
else :
mpi.report("Solver has not yet converged")
def run_all(vasp_pid):
"""
"""
mpi.report(" Waiting for VASP lock to appear...")
while not is_vasp_lock_present():
time.sleep(1)
vasp_running = True
while vasp_running:
if debug: print bcolors.RED + "rank %s"%(mpi.rank) + bcolors.ENDC
mpi.report(" Waiting for VASP lock to disappear...")
mpi.barrier()
while is_vasp_lock_present():
time.sleep(1)
# if debug: print bcolors.YELLOW + " waiting: rank %s"%(mpi.rank) + bcolors.ENDC
if not is_vasp_running(vasp_pid):
mpi.report(" VASP stopped")
vasp_running = False
break
if debug: print bcolors.MAGENTA + "rank %s"%(mpi.rank) + bcolors.ENDC
err = 0
exc = None
try:
if debug: print bcolors.BLUE + "plovasp: rank %s"%(mpi.rank) + bcolors.ENDC
if mpi.is_master_node():
plovasp.generate_and_output_as_text('plo.cfg', vasp_dir='./')
# Read energy from OSZICAR
dft_energy = get_dft_energy()
except Exception, exc:
err = 1
err = mpi.bcast(err)
if err:
if mpi.is_master_node():
raise exc
else:
raise SystemExit(1)
mpi.barrier()
try:
if debug: print bcolors.GREEN + "rank %s"%(mpi.rank) + bcolors.ENDC
corr_energy, dft_dc = dmft_cycle()
except:
if mpi.is_master_node():
print " master forwarding the exception..."
raise
else:
print " rank %i exiting..."%(mpi.rank)
raise SystemExit(1)
mpi.barrier()
if mpi.is_master_node():
total_energy = dft_energy + corr_energy - dft_dc
print
print "="*80
print " Total energy: ", total_energy
print " DFT energy: ", dft_energy
print " Corr. energy: ", corr_energy
print " DFT DC: ", dft_dc
print "="*80
print
if mpi.is_master_node() and vasp_running:
open('./vasp.lock', 'a').close()
chemical_potential,dc_imp,dc_energ = SK.load(['chemical_potential','dc_imp','dc_energ'])
S.Sigma_iw << mpi.bcast(S.Sigma_iw)
chemical_potential = mpi.bcast(chemical_potential)
dc_imp = mpi.bcast(dc_imp)
dc_energ = mpi.bcast(dc_energ)
SK.set_mu(chemical_potential)
SK.set_dc(dc_imp,dc_energ)
for iteration_number in range(1,loops+1):
if mpi.is_master_node(): print "Iteration = ", iteration_number
SK.symm_deg_gf(S.Sigma_iw,orb=0) # symmetrise Sigma
SK.set_Sigma([ S.Sigma_iw ]) # set Sigma into the SumK class
chemical_potential = SK.calc_mu( precision = prec_mu ) # find the chemical potential for given density
S.G_iw << SK.extract_G_loc()[0] # calc the local Green function
mpi.report("Total charge of Gloc : %.6f"%S.G_iw.total_density())
# Init the DC term and the real part of Sigma, if no previous runs found:
if (iteration_number==1 and previous_present==False):
dm = S.G_iw.density()
SK.calc_dc(dm, U_interact = U, J_hund = J, orb = 0, use_dc_formula = dc_type)
S.Sigma_iw << SK.dc_imp[0]['up'][0,0]
# Calculate new G0_iw to input into the solver:
if mpi.is_master_node():
# We can do a mixing of Delta in order to stabilize the DMFT iterations:
S.G0_iw << S.Sigma_iw + inverse(S.G_iw)
ar = HDFArchive(dft_filename+'.h5','a')['dmft_output']
if (iteration_number>1 or previous_present):
mpi.report("Mixing input Delta with factor %s"%delta_mix)
Delta = (delta_mix * delta(S.G0_iw)) + (1.0-delta_mix) * ar['Delta_iw']
def convert_dft_input(self, first_real_part_matrix=True, only_upper_triangle=False, weights_in_file=False):
"""
Reads the appropriate files and stores the data for the dft_subgrp in the hdf5 archive.
Parameters
----------
first_real_part_matrix : boolean, optional
Should all the real components for given k be read in first, followed by the imaginary parts?
only_upper_triangle : boolean, optional
Should only the upper triangular part of H(k) be read in?
weights_in_file : boolean, optional
Are the k-point weights to be read in?
"""
# Read and write only on the master node
if not (mpi.is_master_node()):
return
mpi.report("Reading input from %s..." % self.dft_file)
# R is a generator : each R.Next() will return the next number in the
# file
R = ConverterTools.read_fortran_file(
self, self.dft_file, self.fortran_to_replace)
try:
# the energy conversion factor is 1.0, we assume eV in files
energy_unit = 1.0
# read the number of k points
n_k = int(R.next())
k_dep_projection = 0
SP = 0 # no spin-polarision
SO = 0 # no spin-orbit
# total charge below energy window is set to 0
charge_below = 0.0
# density required, for setting the chemical potential
density_required = R.next()
symm_op = 0 # No symmetry groups for the k-sum
# the information on the non-correlated shells is needed for
# defining dimension of matrices:
# number of shells considered in the Wanniers
n_shells = int(R.next())
# corresponds to index R in formulas
# now read the information about the shells (atom, sort, l, dim):
shell_entries = ['atom', 'sort', 'l', 'dim']
shells = [{name: int(val) for name, val in zip(
shell_entries, R)} for ish in range(n_shells)]
# number of corr. shells (e.g. Fe d, Ce f) in the unit cell,
n_corr_shells = int(R.next())
# corresponds to index R in formulas
# now read the information about the shells (atom, sort, l, dim, SO
# flag, irep):
corr_shell_entries = ['atom', 'sort', 'l', 'dim','SO','irep']
corr_shells = [{name: int(val) for name, val in zip(
corr_shell_entries, R)} for icrsh in range(n_corr_shells)]
# determine the number of inequivalent correlated shells and maps,
# needed for further reading
[n_inequiv_shells, corr_to_inequiv,
inequiv_to_corr] = ConverterTools.det_shell_equivalence(self, corr_shells)
use_rotations = 0
rot_mat = [numpy.identity(
corr_shells[icrsh]['dim'], numpy.complex_) for icrsh in range(n_corr_shells)]
rot_mat_time_inv = [0 for i in range(n_corr_shells)]
# Representative representations are read from file
n_reps = [1 for i in range(n_inequiv_shells)]
dim_reps = [0 for i in range(n_inequiv_shells)]
T = []
for ish in range(n_inequiv_shells):
# number of representatives ("subsets"), e.g. t2g and eg
n_reps[ish] = int(R.next())
dim_reps[ish] = [int(R.next()) for i in range(
n_reps[ish])] # dimensions of the subsets
# The transformation matrix:
# is of dimension 2l+1, it is taken to be standard d (as in
# Wien2k)
ll = 2 * corr_shells[inequiv_to_corr[ish]]['l'] + 1
lmax = ll * (corr_shells[inequiv_to_corr[ish]]['SO'] + 1)
T.append(numpy.zeros([lmax, lmax], numpy.complex_))
T[ish] = numpy.array([[0.0, 0.0, 1.0, 0.0, 0.0],
[1.0 / sqrt(2.0), 0.0, 0.0,
0.0, 1.0 / sqrt(2.0)],
[-1.0 / sqrt(2.0), 0.0, 0.0,
0.0, 1.0 / sqrt(2.0)],
[0.0, 1.0 /
sqrt(2.0), 0.0, -1.0 / sqrt(2.0), 0.0],
[0.0, 1.0 / sqrt(2.0), 0.0, 1.0 / sqrt(2.0), 0.0]])
# Spin blocks to be read:
# number of spins to read for Norbs and Ham, NOT Projectors
n_spin_blocs = SP + 1 - SO
# define the number of n_orbitals for all k points: it is the
# number of total bands and independent of k!
n_orbitals = numpy.ones(
[n_k, n_spin_blocs], numpy.int) * sum([sh['dim'] for sh in shells])
# Initialise the projectors:
proj_mat = numpy.zeros([n_k, n_spin_blocs, n_corr_shells, max(
[crsh['dim'] for crsh in corr_shells]), numpy.max(n_orbitals)], numpy.complex_)
# Read the projectors from the file:
for ik in range(n_k):
for icrsh in range(n_corr_shells):
for isp in range(n_spin_blocs):
# calculate the offset:
offset = 0
n_orb = 0
for ish in range(n_shells):
if (n_orb == 0):
if (shells[ish]['atom'] == corr_shells[icrsh]['atom']) and (shells[ish]['sort'] == corr_shells[icrsh]['sort']):
n_orb = corr_shells[icrsh]['dim']
else:
offset += shells[ish]['dim']
proj_mat[ik, isp, icrsh, 0:n_orb,
offset:offset + n_orb] = numpy.identity(n_orb)
# now define the arrays for weights and hopping ...
# w(k_index), default normalisation
bz_weights = numpy.ones([n_k], numpy.float_) / float(n_k)
hopping = numpy.zeros([n_k, n_spin_blocs, numpy.max(
n_orbitals), numpy.max(n_orbitals)], numpy.complex_)
if (weights_in_file):
# weights in the file
for ik in range(n_k):
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
for isp in range(n_spin_blocs):
for ik in range(n_k):
n_orb = n_orbitals[ik, isp]
# first read all real components for given k, then read
# imaginary parts
if (first_real_part_matrix):
for i in range(n_orb):
if (only_upper_triangle):
istart = i
else:
istart = 0
for j in range(istart, n_orb):
hopping[ik, isp, i, j] = R.next()
for i in range(n_orb):
if (only_upper_triangle):
istart = i
else:
istart = 0
for j in range(istart, n_orb):
hopping[ik, isp, i, j] += R.next() * 1j
if ((only_upper_triangle)and(i != j)):
hopping[ik, isp, j, i] = hopping[
ik, isp, i, j].conjugate()
else: # read (real,im) tuple
for i in range(n_orb):
if (only_upper_triangle):
istart = i
else:
istart = 0
for j in range(istart, n_orb):
hopping[ik, isp, i, j] = R.next()
hopping[ik, isp, i, j] += R.next() * 1j
if ((only_upper_triangle)and(i != j)):
hopping[ik, isp, j, i] = hopping[
ik, isp, i, j].conjugate()
# keep some things that we need for reading parproj:
things_to_set = ['n_shells', 'shells', 'n_corr_shells', 'corr_shells',
'n_spin_blocs', 'n_orbitals', 'n_k', 'SO', 'SP', 'energy_unit']
for it in things_to_set:
setattr(self, it, locals()[it])
except StopIteration: # a more explicit error if the file is corrupted.
raise "HK Converter : reading file dft_file failed!"
R.close()
# Save to the HDF5:
with HDFArchive(self.hdf_file, 'a') as ar:
if not (self.dft_subgrp in ar):
ar.create_group(self.dft_subgrp)
things_to_save = ['energy_unit', 'n_k', 'k_dep_projection', 'SP', 'SO', 'charge_below', 'density_required',
'symm_op', 'n_shells', 'shells', 'n_corr_shells', 'corr_shells', 'use_rotations', 'rot_mat',
'rot_mat_time_inv', 'n_reps', 'dim_reps', 'T', 'n_orbitals', 'proj_mat', 'bz_weights', 'hopping',
'n_inequiv_shells', 'corr_to_inequiv', 'inequiv_to_corr']
for it in things_to_save:
ar[self.dft_subgrp][it] = locals()[it]
