Determine the equilibrium configurations of Na_4Cl_4 clusters for tetramers (n=4) in this paper: K. Michaelian, "Evolving few-ion clusters of Na and Cl",Am. J. Phys. 66, 231 (1998),shown in Figure 4.
Plot the equilibrium configurations using the code in CompPhys/MinMax/nacl.ipynb. Label them with their energies. Initialize them to an “ideal” case for the geometry, and allow the optimization to determine the final configurations.
There are 7 configurations, each member of the group chooses 2, then discuss your approach for each individual case. No unit tests necessary this time. Still lint your code.
For this you have to complete the following steps:
- Discuss in this repository using issues who will do which configuration (specified above)
- Discuss who should be the main responsible for the repository (the one that can accept merge requests, let me know in discord so I can adjust rights)
- Discuss and generate milestone for your project to optimize the timeline of your project
- Discuss and generate labels for your issues
- Fork this repository
- Merge the necessary fies from the original homework project into your fork
- commit
- create merge requests for your work
Also use discord for discussing solutions to any issues popping up.
| Homework Points | |||
|---|---|---|---|
| Interaction on own project | |||
| Category | min per person | point factor | max points |
| Commits | 6 | 1 | 6 |
| Merge requests | 3 | 1 | 3 |
| Merge Accepted | 1 | 1 | 1 |
| Branches | 2 | 0.5 | 1 |
| Issues | 10 | 0.5 | 5 |
| Closed Issues | 5 | 0.2 | 1 |
| # Conversations | 30 | 0.2 | 6 |
| Total | 23 | ||
| Shared project points | |||
| # Label | 5 | 0.2 | 1 |
| # Milestones | 2 | 1 | 2 |
| # Tags | 0 | 1 | 0 |
| Total | 7 | 5 | |
| Interaction on others project(s) | |||
| Category | min per person | point factor | max points |
| Commits | 3 | 1 | 3 |
| Branches | 1 | 0.5 | 0.5 |
| Issues | 9 | 0.5 | 4.5 |
| # Conversations | 15 | 0.2 | 3 |
| Total | 22 | 11 | |
| Result | |||
| Task completion | 5 | 1 | 5 |
| Sum | 42 |