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Adding Non-equilibrium Green's Function module into postprocessing of DeePTB #32

Merged
merged 90 commits into from
Nov 2, 2023
Merged

Adding Non-equilibrium Green's Function module into postprocessing of DeePTB #32

merged 90 commits into from
Nov 2, 2023

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floatingCatty
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@floatingCatty floatingCatty commented Oct 17, 2023 •
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Currently, the modules contain:

  1. NEGF module, which supports the computation of surface green's function, recursive green's function, Ozaki contour integration for density, PDIIS self-consistent iteration.
  2. NEGF's interface with DeePTB run module.
  3. Device and Lead structure class to build two-end devices.

Fix #31

@floatingCatty floatingCatty mentioned this pull request Oct 17, 2023
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The test failed because the newly introduced tests and modules require updating the dependency list, which is not compiled now.

@QG-phy QG-phy self-requested a review October 20, 2023 03:00
Season Zou and others added 16 commits November 2, 2023 10:42
rename ClassName density2Potential as Density2Potential
88bbae4
rename ClassName _SCF as SCFMethod
7946024
rename ClassName Surface_green as SurfaceGreen
01fa8d1
rename fun_name Ozaki_residues as ozaki_residues
8be83fb
fix warning by declaring RegEx pattern \r in line 44 45
69ef5ee
rename func_name and ClassName in negf_utils.py
ab2bc52
rename ClassName Hamiltonian_init as HamiltonianInit
ab935f2
rename ClassName for Device_property and Lead_property
7b3ddc9
rename fun_name Recursive_gf as recursive_gf
22bc5eb
rename k as Boltzmann, ev as ev2J
0be4f66
fix unit constant problem
d8e8a86
add pi to poisson
df58c93
delete redundant ‘main’
cc347d6
@QG-phy
update NN2HRK.py and lead.py
146aa6f 
rename the class structure.lead.Lead to LeadStruct
@QG-phy
update density.py, NN2HRK.py and device.py:
67fd964 
rename class structure/Device to DeviceStruct
@QG-phy
🌈 style(negf): rename hamiltonian_init
66b7708 
1. rename the file negf/hamiltonian_init to negf_hamiltonian_init
2. rename the class negf/negf/hamiltonian_init/HamiltonianInit to NEGFHamiltonianInit
3. the corresponding changes in other files that used the hamiltonian_init
QG-phy
QG-phy reviewed Nov 2, 2023
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dptb/postprocess/NEGF.py Outdated Show resolved Hide resolved
dptb/negf/hamiltonian.py Outdated Show resolved Hide resolved
dptb/negf/hamiltonian.py Outdated Show resolved Hide resolved
dptb/negf/surface_green.py Show resolved Hide resolved
dptb/negf/Lead.py Outdated Show resolved Hide resolved
dptb/negf/Lead.py Outdated Show resolved Hide resolved
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QG-phy added 10 commits November 2, 2023 15:35
@QG-phy
rename device_id in negf_hamiltonian_init to proj_device_id
faf3d87 
remove the import * in NEGF.py
@QG-phy
update negf_hamiltonian_init.py :
0f64b5f 
rename lead_id to proj_lead_id
@QG-phy
update device_property.py
22a4c3d 
1. rename the Property: green to greenfuncs in class DeviceProperty
2. rename the methodn green_function to cal_green_function
@QG-phy
update density.py:
a7ec412 
1. rename the input para in claass Density.integrate and slice funcion: device -> deviceprop
2. rename the input para in claass Ozaki.integrate funcion: device -> deviceprop,
3. make  corresponding change since the property and method funtion name has changed in DensityProperty.
green > greenfuncs
green_function->cal_green_function
@QG-phy
update NEGF.py :
646d6fa 
1. make change since the DensityProperty change the property and method
2. make change since the input para name of class Density and Ozaki.
@QG-phy
test: update test_negf_density_Ozaki.py and test_negf_device_property.py
4dee606
@QG-phy
add explaination for HL HLL etc. in LeadProperty
f34f432
@QG-phy
update surface_green.py
5cd55bf 
add docstring for calcg0
@QG-phy
fix (negf): the bug when set V = mu-efermi.
16ae1c9
@QG-phy
update NEGF.py:
84c4eb1 
1. add todo for add common class to set all the dtype and precision.

2. rename self.hamiltonian to self.negf_hamiltonian
QG-phy
QG-phy approved these changes Nov 2, 2023
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This PR is a basic version NEGF code, only supports two leads and the Homojunction device.

I reviewed this PR, and found it follows the rules for contributing to DeePTB. I approve this PR.

But developing NEGF still needs a lot of development.

@QG-phy QG-phy merged commit 54d9778 into deepmodeling:main Nov 2, 2023
@floatingCatty floatingCatty deleted the merge_negf branch March 28, 2024 10:51
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Adding Non-equilibrium Green's Function module into postprocessing of DeePTB
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@floatingCatty @QG-phy @AsymmetryChou