deepmodeling / deepmodeling/DeePTB
Remove two-center encoding dependency of Overlap fitting
Open
Refactor
- Dominant language
- Python
- Stars
- 122
- Forks
- 36
- PR merge metrics
- No merged PRs in 30d
Description
### Describe Current Status and Possible Solution
1. Add an extra two-centre encoding for overlap, making the overlap fitting independent of the Hamiltonian, to increase the numerical stability.
2. Add the logger and loss to split and overlap, and the Hamiltonian loss separately.
### Additional Context
_No response_
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