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Occupation matrices are now calculated after each iteration #64

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Merged
Julpe merged 2 commits into from
Jun 4, 2026
Merged

Occupation matrices are now calculated after each iteration #64

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Occupation matrices are now calculated after each iteration for the n…
Julpe Jun 4, 2026
ddbc4a1
Occupation matrices are now calculated after each iteration for the n…
Julpe Jun 4, 2026
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17 changes: 15 additions & 2 deletions dgamore/nonlocal_sde.py
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Original file line number Diff line number Diff line change
Expand Up @@ -752,7 +752,10 @@ def calculate_self_energy_q(
)

niv_cut = min(config.box.niw_core + config.box.niv_full + 10, config.box.niv_dmft)
sigma_dmft_full = deepcopy(sigma_dmft)

if comm.rank == 0:
sigma_old = sigma_old.concatenate_self_energies(sigma_dmft_full)
giwk_full = GreensFunction.get_g_full(sigma_old, mu_history[-1], config.lattice.hamiltonian.get_ek())
config.sys.n, config.sys.occ, config.sys.occ_k = giwk_full.get_fill_nonlocal()
giwk_full.cut_niv(niv_cut)
Expand Down Expand Up @@ -781,7 +784,6 @@ def calculate_self_energy_q(
logger.info("Calculated Hartree and Fock terms.")

giwk_full = GreensFunction.get_g_full(sigma_old, mu_history[-1], config.lattice.hamiltonian.get_ek())
_, config.sys.occ, config.sys.occ_k = giwk_full.get_fill_nonlocal() # n should not change

logger.log_memory_usage("giwk", giwk_full, comm.size)
if config.memory.save_memory_for_chi0q:
Expand Down Expand Up @@ -898,12 +900,23 @@ def calculate_self_energy_q(
mu_finding_failed = True

# will not be changed if mu finding failed
config.sys.mu = config.self_consistency.mixing * new_mu + (1 - config.self_consistency.mixing) * old_mu
if not mu_finding_failed:
config.sys.mu = config.self_consistency.mixing * new_mu + (1 - config.self_consistency.mixing) * old_mu

config.sys.mu = comm.bcast(config.sys.mu)
mu_history.append(config.sys.mu)
logger.info(f"Updated mu from {old_mu} to {config.sys.mu}.")

if comm.rank == 0:
sigma_occ = deepcopy(sigma_new).concatenate_self_energies(sigma_dmft_full)
giwk_occ = giwk_full.get_g_full(sigma_occ, config.sys.mu, config.lattice.hamiltonian.get_ek())
# calculate new occupation matrix from new Green's function (outside asympt region it is the DMFT
# lattice Green's function)
_, config.sys.occ, config.sys.occ_k = giwk_occ.get_fill_nonlocal() # n should not change
config.sys.occ, config.sys.occ_k = comm.bcast((config.sys.occ, config.sys.occ_k), root=0)
if config.self_consistency.max_iter > 1:
logger.info("Updated occupation matrix with new Green's function.")

logger.info("Applying mixing strategy to the self-energy.")
sigma_new = apply_mixing_strategy(sigma_new, sigma_old, sigma_dmft, current_iter)

Expand Down