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Add parameters to enable improved estimators #4

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2ee2091
WIP: use impurity Green's function and self-energy from w2dyn
hmenke Mar 30, 2025
242486f
Add parameters to enable improved estimators
hmenke Nov 11, 2023
c672c64
Add self-energy to the interface
hmenke Apr 1, 2025
875f535
Only a single worm sector can be sampled at a time
hmenke Apr 4, 2025
867071f
Prevent solver from accidentally doing nothing
hmenke Apr 4, 2025
0974567
Stub out branches for improved estimators
hmenke Apr 4, 2025
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38 changes: 27 additions & 11 deletions python/w2dyn_cthyb/solver.py
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Original file line number Diff line number Diff line change
Expand Up @@ -108,7 +108,8 @@ def solve(self, **params_kw):
n_cycles = params_kw.pop("n_cycles") ### what does the True or False mean?
n_warmup_cycles = params_kw.pop("n_warmup_cycles", 5000) ### default
max_time = params_kw.pop("max_time", -1)
worm = params_kw.pop("worm", False)
selfenergy = params_kw.pop("selfenergy", "dyson")
worm = params_kw.pop("worm", selfenergy in ["improved_worm", "symmetric_improved_worm"]) # Improved estimators imply worm sampling
percentageworminsert = params_kw.pop("PercentageWormInsert", 0.20)
percentagewormreplace = params_kw.pop("PercentageWormReplace", 0.20)
wormcomponents = params_kw.pop("worm_components", None)
Expand All @@ -124,7 +125,7 @@ def solve(self, **params_kw):

random_seed = params_kw.pop("random_seed", 1)
move_double = params_kw.pop("move_double", True)
measure_G_l = params_kw.pop("measure_G_l", False)
measure_G_l = params_kw.pop("measure_G_l", True)
measure_G_tau = params_kw.pop("measure_G_tau", True)
measure_pert_order = params_kw.pop("measure_pert_order", False)
statesampling = params_kw.pop("statesampling", False)
Expand Down Expand Up @@ -247,6 +248,8 @@ def solve(self, **params_kw):
### in a more sophisticated way

cfg["General"]["beta"] = self.beta
cfg["General"]["siw_moments"] = "estimate"
cfg["General"]["SelfEnergy"] = selfenergy
cfg["QMC"]["Niw"] = self.n_iw
cfg["QMC"]["Ntau"] = self.n_tau * 2 # use double resolution bins & down sample to Triqs l8r

Expand All @@ -262,6 +265,13 @@ def solve(self, **params_kw):
cfg["QMC"]["measurement_time"] = max_time
cfg["QMC"]["Ncorr"] = length_cycle

if selfenergy == "improved_worm":
cfg["QMC"]["WormMeasGSigmaiw"] = 1
cfg["General"]["FTType"] = "none_worm"
elif selfenergy == "symmetric_improved_worm":
cfg["QMC"]["WormMeasQQ"] = 1
cfg["General"]["FTType"] = "none_worm"

if statesampling:
cfg["QMC"]["statesampling"] = 1
else:
Expand Down Expand Up @@ -356,21 +366,29 @@ def solve(self, **params_kw):

### solve impurity problem
mccfgcontainer = []
siw_method = cfg["General"]["SelfEnergy"]
smom_method = cfg["General"]["siw_moments"]
iter_no = 1
if measure_G_tau or measure_G_l or measure_pert_order:

if self.complex:
solver.set_problem(imp_problem)
solver.umatrix = U_ijkl
result = solver.solve(mccfgcontainer)
result.postprocessing(siw_method, smom_method)
gtau = result.other["gtau-full"]
giw = result.giw
siw = result.siw

elif not worm:

solver.set_problem(imp_problem)
solver.umatrix = U_ijkl
result = solver.solve(iter_no, mccfgcontainer)
result.postprocessing(siw_method, smom_method)
gtau = result.other["gtau-full"]
giw = result.giw
siw = result.siw

elif worm_get_sector_index(cfg['QMC']) == 2:

Expand Down Expand Up @@ -413,6 +431,7 @@ def solve(self, **params_kw):
solver.set_problem(imp_problem)
solver.umatrix = U_ijkl
result_aux, result = solver.solve_component(1, 2, comp_ind, mccfgcontainer)
result.postprocessing(siw_method, smom_method)

for i in list(result.other.keys()):

Expand All @@ -437,6 +456,8 @@ def solve(self, **params_kw):
gtau[0, b1, s1, b2, s2, :] = result.other[gtau_name]

gtau = stat.DistributedSample(gtau, mpi_comm, ntotal=mpi.size)
giw = result.giw
siw = result.siw

elif cfg["QMC"]["FourPnt"] == 8: # Know that: worm == True and worm_get_sector_index(cfg['QMC']) != 2

Expand Down Expand Up @@ -687,16 +708,11 @@ def bs_diagflat(bs_array):
self.G_tau, self.G_tau_error = w2dyn_ndarray_to_triqs_BlockGF_tau_beta_ntau(
gtau, self.beta, self.gf_struct)

self.G_iw = BlockGf(mesh=self.iw_mesh, gf_struct=self.gf_struct)

### I will use the FFT from triqs here...
for name, g in self.G_tau:
bl_size = g.target_shape[0]
known_moments = np.zeros((4, bl_size, bl_size), dtype=complex)
for i in range(bl_size):
known_moments[1,i,i] = 1
self.G_iw, self.G_iw_error = w2dyn_ndarray_to_triqs_BlockGF_iw_beta_niw(
giw, self.n_iw, self.beta, self.gf_struct)

self.G_iw[name].set_from_fourier(g, known_moments)
Comment on lines -690 to -699
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@ahausoel Was there any particular reason why you used a Fourier transform instead of using the impurity Green's function from w2dynamics? Do the Legendre tails from w2dynamics pose a problem anywhere?

@HugoStrand What is your opinion on that?

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If the Legendre tail are undesirable we could set config["General"]["FTType"] = "plain".

self.Sigma_iw, self.Sigma_iw_error = w2dyn_ndarray_to_triqs_BlockGF_iw_beta_niw(
siw, self.n_iw, self.beta, self.gf_struct)

### add perturbation order as observable
#print 'measure_pert_order ', measure_pert_order
Expand Down
2 changes: 2 additions & 0 deletions test/python/2orb_Discrete_Bath.py
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Original file line number Diff line number Diff line change
Expand Up @@ -115,6 +115,7 @@
with HDFArchive("2orb_Discrete_Bath.out.h5",'w') as results:
results["G_iw"] = S.G_iw
results["G_tau"] = S.G_tau
results["Sigma_iw"] = S.Sigma_iw

from triqs.utility.h5diff import h5diff
if args.libcxx:
Expand Down Expand Up @@ -151,6 +152,7 @@
with HDFArchive("2orb_Discrete_Bath.delta_interface.out.h5",'w') as results:
results["G_iw"] = S.G_iw
results["G_tau"] = S.G_tau
results["Sigma_iw"] = S.Sigma_iw

if args.libcxx:
h5diff("2orb_Discrete_Bath.libcxx.ref.h5", "2orb_Discrete_Bath.delta_interface.out.h5",
Expand Down
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2 changes: 2 additions & 0 deletions test/python/SIAM_Discrete_Bath.py
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Expand Up @@ -82,6 +82,7 @@
with HDFArchive("SIAM_Discrete_Bath.out.h5",'w') as results:
results["G_iw"] = S.G_iw
results["G_tau"] = S.G_tau
results["Sigma_iw"] = S.Sigma_iw

from triqs.utility.h5diff import h5diff
if args.libcxx:
Expand Down Expand Up @@ -117,6 +118,7 @@
with HDFArchive("SIAM_Discrete_Bath.delta_interface.out.h5",'w') as results:
results["G_iw"] = S.G_iw
results["G_tau"] = S.G_tau
results["Sigma_iw"] = S.Sigma_iw

if args.libcxx:
h5diff("SIAM_Discrete_Bath.libcxx.ref.h5","SIAM_Discrete_Bath.delta_interface.out.h5")
Expand Down
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