TermsymbolsCPP is a library that uses C++ to generate all possible configuration of a multi-electron atom. With the use of the angular momentum quantum number, l, and the amount of valence electrons a table is generated.
First a output csv file is needed to be generated using the calc.cpp file. Here the inputs are the angular momentum quantum number, l, and the amount of valance electrons, vE.
int main()
{
calcPossibleConfig(l,vE);
return 0;
}Now the path of the output csv is copied over to termTables.py file where a table is generated with all relevant values to extract the term symbols.
if __name__ == "__main__":
pathToCsv = "output.csv"
main(pathToCsv)| -5.0 | -4.0 | -3.0 | -2.0 | -1.0 | 0.0 | 1.0 | 2.0 | 3.0 | 4.0 | 5.0 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| -1.5 | 0 | 0 | 1 | 1 | 2 | 2 | 2 | 1 | 1 | 0 | 0 |
| -0.5 | 1 | 2 | 4 | 6 | 8 | 8 | 8 | 6 | 4 | 2 | 1 |
| 0.5 | 1 | 2 | 4 | 6 | 8 | 8 | 8 | 6 | 4 | 2 | 1 |
| 1.5 | 0 | 0 | 1 | 1 | 2 | 2 | 2 | 1 | 1 | 0 | 0 |
The code should be optimized enough to generate readily the term tables (~350 ms for a 3,7 input) Several optimizations have caused drastic improvement in performance compared to TermSymbolsPy.
- Language rewrite
- Decrease in array size (3D → 2D)
- Ms, Ml value immediate append
- Generation combined with mixing
- Mixing with permutations
- No limit variable
- No computation with Pauli exclusion ([0, 0.5,-0.5] → [2, 0.5,-0.5])
- Overal generation is still slow and still random therefore can be accessed to a faster path.
- Immediate import towards python
- pip install possibilities
Pull requests are welcome. For major changes, please open an issue first to discuss what you would like to change.
Please make sure to update tests as appropriate.