hatree_fock

在 Rust 中实现的哈特里-福克方法

运行此代码

在根目录下运行 cargo run

结果

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]]