#python implementation of the Hartree-Fock method import numpy as np import math from basis import Basis from integrals import Integrals from scf import SCF Basis = Basis() Integrals = Integrals() SCF = SCF() ################################## #init main variables #contains information user provided information about the system system = { #nuclear coordinates "R":[[0.0,0.0,-1.0], [0.0,0.0,1.0]], #atomic number "Z":[1,1], #number of electron "N":[2.0] } #basis set basis = Basis.buildBasis(system["Z"], system["R"]) print(basis)