def get_chi0_nk_at_specific_w(g_wk, nw_index=1, nwf=None):
r""" Compute the generalized bare lattice susceptibility
:math:`\chi^{0}_{\bar{a}b\bar{c}d}(i\omega_{n=\mathrm{nw\_index}}, i\nu_n, \mathbf{k})` from the single-particle
Green's function :math:`G_{a\bar{b}}(i\nu_n, \mathbf{k})` for a specific :math:`i\omega_{n=\mathrm{nw\_index}}`.
Parameters
----------
g_wk : Gf,
Single-particle Green's function :math:`G_{a\bar{b}}(i\nu_n, \mathbf{k})`.
nw_index : int,
The bosonic Matsubara frequency index :math:`i\omega_{n=\mathrm{nw\_index}}`
at which :math:`\chi^0` is calculated.
nwf : int,
Number of fermionic frequencies in :math:`\chi^0`.
Returns
-------
chi0_nk : Gf,
Generalized bare lattice susceptibility
:math:`\chi^{0}_{\bar{a}b\bar{c}d}(i\omega_{n=\mathrm{nw\_index}}, i\nu_n, \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, 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.report('--> chi0_wnr from g_wr')
chi0_nr = chi0_nr_from_gr_PH_at_specific_w(nw_index=nw_index,
nn=nwf,
g_nr=g_wr)
del g_wr
mpi.report('--> chi0_wnk from chi0_wnr')
# Create a 'fake' bosonic mesh to be able to use 'chi0q_from_chi0r'
chi0_wnr = add_fake_bosonic_mesh(chi0_nr)
del chi0_nr
chi0_wnk = chi0q_from_chi0r(chi0_wnr)
del chi0_wnr
chi0_nk = chi0_wnk[Idx(0), :, :]
del chi0_wnk
return chi0_nk
def HT(res):
import triqs.utility.mpi as mpi
# First compute the eps_hat array
eps_hat = epsilon_hat(
self.dos.eps) if epsilon_hat else numpy.array(
[x * numpy.identity(N1) for x in self.dos.eps])
assert eps_hat.shape[0] == self.dos.eps.shape[
0], "epsilon_hat function behaves incorrectly"
assert eps_hat.shape[1] == eps_hat.shape[
2], "epsilon_hat function behaves incorrectly (result not a square matrix)"
assert N1 == eps_hat.shape[
1], "Size of Sigma and of epsilon_hat mismatch"
res.zero()
# Perform the sum over eps[i]
tmp, tmp2 = res.copy(), res.copy()
tmp << iOmega_n + mu + eta * 1j
if not (Sigma_fnt):
tmp -= Sigma
if field != None: tmp -= field
# I slice all the arrays on the node. Cf reduce operation below.
for d, e_h, e in zip(*[
mpi.slice_array(A)
for A in [self.rho_for_sum, eps_hat, self.dos.eps]
]):
tmp2.copy_from(tmp)
tmp2 -= e_h
if Sigma_fnt: tmp2 -= Sigma(e)
tmp2.invert()
tmp2 *= d
res += tmp2
# sum the res GF of all nodes and returns the results on all nodes...
# Cf Boost.mpi.python, collective communicator for documentation.
# The point is that res is pickable, hence can be transmitted between nodes without further code...
res << mpi.all_reduce(mpi.world, res, lambda x, y: x + y)
mpi.barrier()
def __call__(self,
Sigma,
mu=0,
eta=0,
field=None,
epsilon_hat=None,
result=None,
selected_blocks=()):
"""
- Computes:
result <- \[ \sum_k (\omega + \mu - field - t(k) - Sigma(k,\omega)) \]
if result is None, it returns a new GF with the results.
otherwise, result must be a GF, in which the calculation is done, and which is then returned.
(this allows chain calculation: SK(mu = mu,Sigma = Sigma, result = G).total_density()
which computes the sumK into G, and returns the density of G.
- Sigma can be a X, or a function k-> X or a function k,eps ->X where:
- k is expected to be a 1d-numpy array of size self.dim of float,
containing the k vector in the basis of the RBZ (i.e. -0.5< k_i <0.5)
- eps is t(k)
- X is anything such that X[BlockName] can be added/subtracted to a GFBloc for BlockName in selected_blocks.
e.g. X can be a BlockGf(with at least the selected_blocks), or a dictionnary Blockname -> array
if the array has the same dimension as the GF blocks (for example to add a static Sigma).
- field: Any k independant object to be added to the GF
- epsilon_hat: a function of eps_k returning a matrix, the dimensions of Sigma
- selected_blocks: The calculation is done with the SAME t(k) for all blocks. If this list is not None
only the blocks in this list are calculated.
e.g. G and Sigma have block indices 'up' and 'down'.
if selected_blocks ==None: 'up' and 'down' are calculated
if selected_blocks == ['up']: only 'up' is calculated. 'down' is 0.
"""
assert selected_blocks == (), "selected_blocks not supported for now"
#S = Sigma.view_selected_blocks(selected_blocks) if selected_blocks else Sigma
#Gres = result if result else Sigma.copy()
#G = Gres.view_selected_blocks(selected_blocks) if selected_blocks else Gres
# check Sigma
# case 1) Sigma is a BlockGf
if isinstance(Sigma, BlockGf):
model = Sigma
Sigma_fnt = False
# case 2) Sigma is a function returning a BlockGf
else:
assert callable(
Sigma), "If Sigma is not a BlockGf it must be a function"
Sigma_Nargs = len(inspect.getargspec(Sigma)[0])
assert Sigma_Nargs <= 2, "Sigma must be a function of k or of k and epsilon"
if Sigma_Nargs == 1:
model = Sigma(self.bz_points[0])
elif Sigma_Nargs == 2:
model = Sigma(self.bz_points[0], self.hopping[0])
Sigma_fnt = True
G = result if result else model.copy()
assert isinstance(G, BlockGf), "G must be a BlockGf"
# check input
assert self.orthogonal_basis, "Local_G: must be orthogonal. non ortho cases not checked."
assert len(list(set([g.target_shape[0] for i, g in G]))) == 1
assert self.bz_weights.shape[0] == self.n_kpts(), "Internal Error"
no = list(set([g.target_shape[0] for i, g in G]))[0]
# Initialize
G.zero()
tmp, tmp2 = G.copy(), G.copy()
mupat = mu * numpy.identity(no, numpy.complex_)
tmp << iOmega_n
if field != None: tmp -= field
if not Sigma_fnt: tmp -= Sigma # substract Sigma once for all
# Loop on k points...
for w, k, eps_k in zip(*[
mpi.slice_array(A)
for A in [self.bz_weights, self.bz_points, self.hopping]
]):
eps_hat = epsilon_hat(eps_k) if epsilon_hat else eps_k
tmp2 << tmp
tmp2 -= tmp2.n_blocks * [eps_hat - mupat]
if Sigma_fnt:
if Sigma_Nargs == 1: tmp2 -= Sigma(k)
elif Sigma_Nargs == 2: tmp2 -= Sigma(k, eps_k)
tmp2.invert()
tmp2 *= w
G += tmp2
G << mpi.all_reduce(mpi.world, G, lambda x, y: x + y)
mpi.barrier()
return G
def run(self):
"""
"""
mpi.barrier()
if mpi.size == 1: # single machine. Avoid the fork
while not (self.finished()):
n = next(self)
if n != None:
self.treate(self.the_function(n), 0)
return
# Code for multiprocessor machines
RequestList, pid = [], 0 # the pid of the child on the master
node_running, node_stopped = mpi.size * [False], mpi.size * [False]
if mpi.rank == 0:
while not (self.finished()
) or pid or [n for n in node_running if n] != []:
# Treat the request which have self.finished
def keep_request(r):
#if not(mpi.test(r)) : return True
#if r.message !=None : self.treate(*r.message)
#node_running[r.status.source] = False
T = r.test()
if T is None: return True
value = T[0]
if value != None: self.treate(*value)
node_running[T[1].source] = False
return False
RequestList = list(filter(keep_request, RequestList))
# send new calculation to the nodes or "stop" them
for node in [
n for n in range(1, mpi.size)
if not (node_running[n] or node_stopped[n])
]:
#open('tmp','a').write("master : comm to node %d %s\n"%(node,self.finished()))
mpi.send(self.finished(), node)
if not (self.finished()):
mpi.send(next(self),
node) # send the data for the computation
node_running[node] = True
RequestList.append(mpi.irecv(node)) #Post the receive
else:
node_stopped[node] = True
# Look if the child process on the master has self.finished.
if not (pid) or os.waitpid(pid, os.WNOHANG):
if pid:
RR = pickle.load(open("res_master", 'r'))
if RR != None: self.treate(*RR)
if not (self.finished()):
pid = os.fork()
currently_calculated_by_master = next(self)
if pid == 0: # we are on the child
if currently_calculated_by_master:
res = self.the_function(
currently_calculated_by_master)
else:
res = None
pickle.dump((res, mpi.rank),
open('res_master', 'w'))
os._exit(0) # Cf python doc. Used for child only.
else:
pid = 0
if (pid):
time.sleep(
self.SleepTime
) # so that most of the time is for the actual calculation on the master
else: # not master
while not (mpi.recv(0)): # master will first send a finished flag
omega = mpi.recv(0)
if omega == None:
res = None
else:
res = self.the_function(omega)
mpi.send((res, mpi.rank), 0)
mpi.barrier()
def run_all(vasp_pid, dmft_cycle, cfg_file, n_iter, n_iter_dft, vasp_version):
"""
"""
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
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()
# check if we should do additional VASP calculations
# in the standard VASP version, VASP writes out GAMMA itself
# so that if we want to keep GAMMA fixed we have to copy it to
# GAMMA_recent and copy it back after VASP has completed an iteration
# if we are using a hacked Version of VASP where the write out is
# disabled we can skip this step.
# the hack consists of removing the call of LPRJ_LDApU in VASP src file
# electron.F around line 644
iter_dft = 0
if vasp_version == 'standard':
copyfile(src='GAMMA', dst='GAMMA_recent')
while iter_dft < n_iter_dft:
if mpi.is_master_node():
open('./vasp.lock', 'a').close()
while is_vasp_lock_present():
time.sleep(1)
if not is_vasp_running(vasp_pid):
mpi.report(" VASP stopped")
vasp_running = False
break
iter_dft += 1
if vasp_version == 'standard':
copyfile(src='GAMMA_recent', dst='GAMMA')
iter += 1
if iter == n_iter:
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 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 get_G_w_from_A_w(A_w,
w_points,
np_interp_A=None,
np_omega=2000,
w_min=-10,
w_max=10,
broadening_factor=1.0):
r""" Use Kramers-Kronig to determine the retarded Green function :math:`G(\omega)`
This calculates :math:`G(\omega)` from the spectral function :math:`A(\omega)`.
A numerical broadening of :math:`bf * i\Delta\omega`
is used, with the adjustable broadening factor bf (default is 1).
This function normalizes :math:`A(\omega)`.
Use mpi to save time.
Parameters
----------
A_w : array
Real-frequency spectral function.
w_points : array
Real-frequency grid points.
np_interp_A : int
Number of grid points A_w should be interpolated on before
G_w is calculated. The interpolation is performed on a linear
grid with np_interp_A points from min(w_points) to max(w_points).
np_omega : int
Number of equidistant grid points of the output Green function.
w_min : float
Start point of output Green function.
w_max : float
End point of output Green function.
broadening_factor : float
Factor multiplying the broadening :math:`i\Delta\omega`
Returns
-------
G_w : GfReFreq
TRIQS retarded Green function.
"""
shape_A = np.shape(A_w)
if len(shape_A) == 1:
indices = [0]
matrix_valued = False
elif (len(shape_A) == 3) and (shape_A[0] == shape_A[1]):
indices = list(range(0, shape_A[0]))
matrix_valued = True
else:
raise Exception('A_w has wrong shape, must be n x n x n_w')
if w_min > w_max:
raise Exception('w_min must be smaller than w_max')
if np_interp_A:
w_points_interp = np.linspace(np.min(w_points),
np.max(w_points), np_interp_A)
if matrix_valued:
A_temp = np.zeros((shape_A[0], shape_A[1], np_interp_A), dtype=complex)
for i in range(shape_A[0]):
for j in range(shape_A[1]):
A_temp[i, j, :] = np.interp(w_points_interp,
w_points, A_w[i, j, :])
A_w = A_temp
else:
A_w = np.interp(w_points_interp, w_points, A_w)
w_points = w_points_interp
G_w = GfReFreq(indices=indices, window=(w_min, w_max), n_points=np_omega)
G_w.zero()
iw_points = np.array(list(range(len(w_points))))
for iw in mpi.slice_array(iw_points):
domega = (w_points[min(len(w_points) - 1, iw + 1)] -
w_points[max(0, iw - 1)]) * 0.5
if matrix_valued:
for i in range(shape_A[0]):
for j in range(shape_A[1]):
G_w[i, j] << G_w[i, j] + A_w[i, j, iw] * \
inverse(Omega - w_points[iw] + 1j * domega * broadening_factor) * domega
else:
G_w << G_w + A_w[iw] * \
inverse(Omega - w_points[iw] + 1j * domega * broadening_factor) * domega
G_w << mpi.all_reduce(mpi.world, G_w, lambda x, y: x + y)
mpi.barrier()
return G_w
h = Histogram(0, 10)
h << x
else:
h, h_ref = None, None
h = mpi.bcast(h)
h_ref = mpi.bcast(h_ref)
for rank in range(mpi.size):
if rank == mpi.rank:
print('-'*72)
print('rank =', mpi.rank)
print('h =\n', h)
print('h_ref =\n', h_ref)
# -- Compare h and h_ref
pts = np.array([ int(h.mesh_point(idx)) for idx in range(len(h))])
for pt, val in zip(pts, h.data):
val = int(val)
#print pt, val
if val > 0:
assert( val == h_ref[pt] )
else:
assert( pt not in h_ref )
mpi.barrier()
}
sol_param = { # Impurity solver parameters:
"Lambda": 2.0, # logarithmic discretization parameter (2.0 is a good choice)
"Nz": 4, # number of interleaved discretization meshes (4 is a good choice for Lambda=2.0)
"Tmin": 1e-5, # lowest temperature/energy scale considered (controls the length of the Wilson chain, choose Tmin<T)
"keep": 10000, # maximum number of states kept in NRG truncation (ensure this number is high enough!)
"keepenergy": 10.0, # maximum energy of states kept in NRG truncation (10.0 is a good choice)
}
solver = dmft.Hubbard_solver(param, dmft_param)
solver.setup_impurity_solver(mesh_param, sol_param)
try:
solver.solve()
except dmft.Converged as c:
if mpi.is_master_node():
print("\nConverged:\n%s" % c.message)
dmft.save_BlockA("A", solver.Gloc) # converged spectral function for quick plotting
except dmft.FailedToConverge as c:
if mpi.is_master_node():
print("\nFailed to converge:\n%s" % c.message) # ... but restart is possible from the checkpoint file
except dmft.ForcedStop:
if mpi.is_master_node():
print("\nStopped by user request")
mpi.barrier() # Synchronized exit
def solve_lattice_bse_at_specific_w(g_wk, gamma_wnn, nw_index):
r""" Compute the generalized lattice susceptibility
:math:`\chi_{\bar{a}b\bar{c}d}(i\omega_{n=\mathrm{nw\_index}}, \mathbf{k})` using the Bethe-Salpeter
equation (BSE) for a specific :math:`i\omega_{n=\mathrm{nw\_index}}`.
Parameters
----------
g_wk : Gf,
Single-particle Green's function :math:`G_{a\bar{b}}(i\nu_n, \mathbf{k})`.
gamma_wnn : Gf,
Local particle-hole vertex function
:math:`\Gamma_{a\bar{b}c\bar{d}}(i\omega_n, i\nu_n, i\nu_n')`.
nw_index : int,
The bosonic Matsubara frequency index :math:`i\omega_{n=\mathrm{nw\_index}}`
at which the BSE is solved.
Returns
-------
chi_k : Gf,
Generalized lattice susceptibility
:math:`\chi_{\bar{a}b\bar{c}d}(i\omega_{n=\mathrm{nw\_index}}, \mathbf{k})`.
chi0_k : Gf,
Generalized bare lattice susceptibility
:math:`\chi^0_{\bar{a}b\bar{c}d}(i\omega_{n=\mathrm{nw\_index}}, \mathbf{k})`.
"""
# Only use \Gamma at the specific \omega
gamma_nn = gamma_wnn[Idx(nw_index), :, :]
# Keep fake bosonic mesh for usability with other functions
gamma_wnn = add_fake_bosonic_mesh(gamma_nn)
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)
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 at specific \omega.\n'
)
print('nk =', nk)
print('nw_index =', nw_index)
print('nwf =', nwf)
print('nwf_g =', nwf_g)
print()
mpi.report('--> chi0_wk_tail_corr')
# Calculate chi0_wk up to the specific \omega
chi0_wk_tail_corr = imtime_bubble_chi0_wk(g_wk,
nw=np.abs(nw_index) + 1,
save_memory=True)
# Only use specific \omega, but put back on fake bosonic mesh
chi0_k_tail_corr = chi0_wk_tail_corr[Idx(nw_index), :]
chi0_wk_tail_corr = add_fake_bosonic_mesh(chi0_k_tail_corr,
beta=bmesh.beta)
chi0_nk = get_chi0_nk_at_specific_w(g_wk, nw_index=nw_index, nwf=nwf)
# Keep fake bosonic mesh for usability with other functions
chi0_wnk = add_fake_bosonic_mesh(chi0_nk)
mpi.report('--> trace chi0_wnk')
chi0_wk = chi0q_sum_nu(chi0_wnk)
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.')
chi_k = chi_kw[:, Idx(0)]
del chi_kw
chi0_k = chi0_kw[:, Idx(0)]
del chi0_kw
return chi_k, chi0_k
def solve_lattice_bse(g_wk, gamma_wnn):
r""" Compute the generalized lattice susceptibility
:math:`\chi_{\bar{a}b\bar{c}d}(\mathbf{k}, \omega_n)` using the Bethe-Salpeter
equation (BSE).
Parameters
----------
g_wk : Gf,
Single-particle Green's function :math:`G_{a\bar{b}}(i\nu_n, \mathbf{k})`.
gamma_wnn : Gf,
Local particle-hole vertex function
:math:`\Gamma_{a\bar{b}c\bar{d}}(i\omega_n, i\nu_n, i\nu_n')`.
Returns
-------
chi_kw : Gf,
Generalized lattice susceptibility
:math:`\chi_{\bar{a}b\bar{c}d}(\mathbf{k}, i\omega_n)`.
chi0_kw : Gf,
Generalized bare lattice susceptibility
:math:`\chi^0_{\bar{a}b\bar{c}d}(\mathbf{k}, i\omega_n)`.
"""
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()
mpi.report('--> chi0_wk_tail_corr')
chi0_wk_tail_corr = imtime_bubble_chi0_wk(g_wk, nw=nw)
mpi.barrier()
mpi.report('B1 ' +
str(chi0_wk_tail_corr[Idx(0), Idx(0, 0, 0)][0, 0, 0, 0]))
mpi.barrier()
chi0_wnk = get_chi0_wnk(g_wk, nw=nw, nwf=nwf)
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 get_chi0_wnk(g_wk, nw=1, nwf=None):
r""" Compute the generalized bare lattice susceptibility
:math:`\chi^{0}_{\bar{a}b\bar{c}d}(i\omega_n, i\nu_n, \mathbf{k})` from the single-particle
Green's function :math:`G_{a\bar{b}}(i\nu_n, \mathbf{k})`.
Parameters
----------
g_wk : Gf,
Single-particle Green's function :math:`G_{a\bar{b}}(i\nu_n, \mathbf{k})`.
nw : int,
Number of bosonic frequencies in :math:`\chi^0`.
nwf : int,
Number of fermionic frequencies in :math:`\chi^0`.
Returns
-------
chi0_wnk : Gf,
Generalized bare lattice susceptibility
:math:`\chi^{0}_{\bar{a}b\bar{c}d}(i\omega_n, i\nu_n, \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
def extract_G_loc(self,
mu=None,
iw_or_w='iw',
with_Sigma=True,
with_dc=True,
broadening=None):
r"""
"""
# +++ADDED
# print_time function is inserted in several places for benchmark
import time
start = [time.time(), time.time()]
def print_time(txt):
# now = time.time()
# print("time {:>8.5f}sec {:>8.5f}sec @ {}".format(now-start[0], now-start[1], txt))
# start[0] = now
pass
# print("\n=====================")
# print("Start extract_G_loc")
print_time("start")
if mu is None:
mu = self.chemical_potential
if iw_or_w == "iw":
G_loc = [
self.Sigma_imp_iw[icrsh].copy()
for icrsh in range(self.n_corr_shells)
] # this list will be returned
beta = G_loc[0].mesh.beta
G_loc_inequiv = [
BlockGf(name_block_generator=[
(block, GfImFreq(indices=inner, mesh=G_loc[0].mesh))
for block, inner in self.gf_struct_solver[ish].items()
],
make_copies=False)
for ish in range(self.n_inequiv_shells)
]
elif iw_or_w == "w":
G_loc = [
self.Sigma_imp_w[icrsh].copy()
for icrsh in range(self.n_corr_shells)
] # this list will be returned
mesh = G_loc[0].mesh
G_loc_inequiv = [
BlockGf(name_block_generator=[
(block, GfReFreq(indices=inner, mesh=mesh))
for block, inner in self.gf_struct_solver[ish].items()
],
make_copies=False)
for ish in range(self.n_inequiv_shells)
]
for icrsh in range(self.n_corr_shells):
G_loc[icrsh].zero() # initialize to zero
print_time("k-sum start")
ikarray = numpy.array(list(range(self.n_k)))
for ik in mpi.slice_array(ikarray):
print_time("in k-loop: k-sum")
if iw_or_w == 'iw':
G_latt = self.lattice_gf(ik=ik,
mu=mu,
iw_or_w=iw_or_w,
with_Sigma=with_Sigma,
with_dc=with_dc,
beta=beta)
elif iw_or_w == 'w':
mesh_parameters = (G_loc[0].mesh.omega_min,
G_loc[0].mesh.omega_max, len(G_loc[0].mesh))
G_latt = self.lattice_gf(ik=ik,
mu=mu,
iw_or_w=iw_or_w,
with_Sigma=with_Sigma,
with_dc=with_dc,
broadening=broadening,
mesh=mesh_parameters)
print_time("in k-loop: lattice_gf")
G_latt *= self.bz_weights[ik]
print_time("in k-loop: *bz_weights")
for icrsh in range(self.n_corr_shells):
# init temporary storage
# tmp = G_loc[icrsh].copy()
# for bname, gf in tmp:
# tmp[bname] << self.downfold(
# ik, icrsh, bname, G_latt[bname], gf)
# G_loc[icrsh] += tmp
# +++MODIFIED
# Sum up directly into G_loc (no temporary storage is introduced)
for bname, gf in G_loc[icrsh]:
self.downfold(ik,
icrsh,
bname,
G_latt[bname],
gf,
overwrite_gf_inp=True,
fac=+1)
print_time("in k-loop: downfold")
print_time("k-sum end")
# Collect data from mpi
for icrsh in range(self.n_corr_shells):
G_loc[icrsh] << mpi.all_reduce(mpi.world, G_loc[icrsh],
lambda x, y: x + y)
mpi.barrier()
print_time("mpi.all_reduce")
# G_loc[:] is now the sum over k projected to the local orbitals.
# here comes the symmetrisation, if needed:
if self.symm_op != 0:
G_loc = self.symmcorr.symmetrize(G_loc)
# G_loc is rotated to the local coordinate system:
if self.use_rotations:
for icrsh in range(self.n_corr_shells):
for bname, gf in G_loc[icrsh]:
G_loc[icrsh][bname] << self.rotloc(
icrsh, gf, direction='toLocal')
# transform to CTQMC blocks:
for ish in range(self.n_inequiv_shells):
for block, inner in self.gf_struct_solver[ish].items():
for ind1 in inner:
for ind2 in inner:
block_sumk, ind1_sumk = self.solver_to_sumk[ish][(
block, ind1)]
block_sumk, ind2_sumk = self.solver_to_sumk[ish][(
block, ind2)]
G_loc_inequiv[ish][block][ind1, ind2] << G_loc[
self.inequiv_to_corr[ish]][block_sumk][ind1_sumk,
ind2_sumk]
print_time("symm, rotations, solver_to_sumk")
# print("End extract_G_loc")
# print("=====================\n")
# return only the inequivalent shells:
return G_loc_inequiv
