Describe the bug
A bug report from @Lonya0.
When treating systems with large principal layers, the current version DPNEGF would raise memory overload. This is a bug due to the default setting of njobs in self-energy calculation. An automatic njob determination mechanism is necessary.
Expected behavior
No response
To Reproduce
No response
Environment
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Additional Context
No response
Describe the bug
A bug report from @Lonya0.
When treating systems with large principal layers, the current version
DPNEGFwould raise memory overload. This is a bug due to the default setting ofnjobsin self-energy calculation. An automaticnjobdetermination mechanism is necessary.Expected behavior
No response
To Reproduce
No response
Environment
No response
Additional Context
No response