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Fix: load self-energy when SCF is true with Dirichlet leads #5

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Merged
AsymmetryChou merged 1 commit into from
Jan 19, 2026
Merged

Fix: load self-energy when SCF is true with Dirichlet leads #5

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15 changes: 7 additions & 8 deletions dpnegf/negf/density.py
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Original file line number Diff line number Diff line change
Expand Up @@ -267,7 +267,7 @@ def __init__(self, n_gauss=None, integrate_way:str="direct", e_grid=None):

def density_integrate_Fiori(self,e_grid,kpoint,Vbias,block_tridiagonal,subblocks,integrate_way,deviceprop,
device_atom_norbs,potential_at_atom,with_Dirichlet_leads,free_charge,E_ref,
eta_lead=1e-5, eta_device=1e-5):
eta_lead=1e-5, eta_device=1e-5, self_energy_save_path=None):

for eidx, e in enumerate(self.integrate_range):
if not with_Dirichlet_leads:
Expand All @@ -276,14 +276,13 @@ def density_integrate_Fiori(self,e_grid,kpoint,Vbias,block_tridiagonal,subblocks
# to ensure the Neuamnn boundary condition in the leads.
deviceprop.lead_L.self_energy(kpoint=kpoint, energy=e, eta_lead=eta_lead, save=False)
deviceprop.lead_R.self_energy(kpoint=kpoint, energy=e, eta_lead=eta_lead, save=False)
else:
# For the Dirichlet leads, the self-energy of the leads is only calculated once and saved.
# In each iteration, load the pre-computed self-energy from disk.
deviceprop.lead_L.self_energy(kpoint=kpoint, energy=e, eta_lead=eta_lead, save_path=self_energy_save_path)
deviceprop.lead_R.self_energy(kpoint=kpoint, energy=e, eta_lead=eta_lead, save_path=self_energy_save_path)


# else:
# # For the Dirichlet leads, the self-energy of the leads is only calculated once and saved.
# # In each iteration, the self-energy of the leads is not updated.
# deviceprop.lead_L.self_energy(kpoint=kpoint, energy=e, eta_lead=eta_lead, save=True)
# deviceprop.lead_R.self_energy(kpoint=kpoint, energy=e, eta_lead=eta_lead, save=True)


deviceprop.cal_green_function(energy=e, kpoint=kpoint, block_tridiagonal=block_tridiagonal,\
eta_device=eta_device,Vbias = Vbias)

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7 changes: 4 additions & 3 deletions dpnegf/runner/NEGF.py
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Original file line number Diff line number Diff line change
Expand Up @@ -588,20 +588,21 @@ def negf_compute(self,scf_require=False,Vbias=None):
self.negf_hamiltonian.subblocks = self.negf_hamiltonian.get_hs_device(only_subblocks=True)

self.density.density_integrate_Fiori(
e_grid = self.uni_grid,
e_grid = self.uni_grid,
kpoint=k,
Vbias=Vbias,
block_tridiagonal=self.block_tridiagonal,
subblocks=self.negf_hamiltonian.subblocks,
integrate_way = self.density_options["integrate_way"],
integrate_way = self.density_options["integrate_way"],
deviceprop=self.deviceprop,
device_atom_norbs=self.device_atom_norbs,
potential_at_atom = self.potential_at_atom,
with_Dirichlet_leads = self.poisson_options["with_Dirichlet_leads"],
free_charge = self.free_charge,
eta_lead = self.eta_lead,
eta_device = self.eta_device,
E_ref = self.deviceprop.E_ref
E_ref = self.deviceprop.E_ref,
self_energy_save_path = self.self_energy_save_path
)
else:
# TODO: add Ozaki support for NanoTCAD-style SCF
Expand Down