Implement of UCCSD(T)
- Dominant language
- Cuda
- Stars
- 129
- Forks
- 16
- PR merge metrics
- No merged PRs in 30d
Description
Currently, ByteQC does not support Unrestricted Coupled-Cluster methods (UCCSD, UCCSD(T)), which limits its application to a significant class of chemical systems.
The goal of this issue is to add support for UCCSD(T) calculations in ByteQC. This would involve:
* Support for Unrestricted Hartree-Fock (UHF) reference wavefunctions.
* Implementation of the spin-unrestricted CCSD equations for amplitude and energy calculations.
* Implementation of the spin-unrestricted (T) correction.
This issue will serve as the central hub for tracking all progress, discussions, and updates related to UCCSD(T) support.
Community feedback and contributions are welcome.
Contributor guide
No contributing guide indexed for this repository
Research direction
The issue names no files, tests, or entry points. Start by mapping the existing coupled-cluster and Hartree-Fock implementation, then identify where unrestricted amplitudes, energies, and the (T) correction belong. Done means UHF-based UCCSD and UCCSD(T) calculations are implemented and validated by appropriate tests.
Written by the indexing model from the issue text.
Assessment
- Domain
- quantum-computing
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 25/100