hatree_fock
| Crates.io | hatree_fock |
| lib.rs | hatree_fock |
| version | 0.1.0 |
| created_at | 2024-03-03 06:23:31.111102+00 |
| updated_at | 2024-03-03 06:23:31.111102+00 |
| description | Hatree-Fock Method implemented in Rust |
| homepage | |
| repository | |
| max_upload_size | |
| id | 1160413 |
| size | 256,586 |
Satheeshkumar (Satheeshsk369)
documentation
README
hatree_fock
Hatree-Fock Method implemented in Rust
Run this code
run cargo run in the root folder
Result
1
Electronic energy = 0
Delta: 0.7070906818373615
2
Electronic energy = -4.1812362988816325
Delta: 0.0019053322658810438
3
Electronic energy = -4.084429118445687
Delta: 0.000008934058763702832
4
Electronic energy = -4.084426989989322
Delta: 0.000000040038205647192974
5
Electronic energy = -4.084426989944641
Delta: 0
Calculation converged with electronic energy: -4.084426989944641
Calculation converged with total energy: -2.7175598494306987
Density matrix: [[4.324937322281815e-9, 9.300238048747024e-5], [9.300238048747024e-5, 1.9999001446274791]]