Describe the bug
This is a severe bug when treating multi-elements devices (such as 'C' and 'H') with 'block_tridiagonal=True'. The current version only sorts the positions of the atoms, leaving atom species not changed. This would triggle wrong transport properties in DPNEGF.
Expected behavior
No response
To Reproduce
No response
Environment
No response
Additional Context
No response
Describe the bug
This is a severe bug when treating multi-elements devices (such as 'C' and 'H') with 'block_tridiagonal=True'. The current version only sorts the positions of the atoms, leaving atom species not changed. This would triggle wrong transport properties in DPNEGF.
Expected behavior
No response
To Reproduce
No response
Environment
No response
Additional Context
No response