#scf energy loop threshold Ediff = 1.0 * (10.0**(-6)) #maximum number of scf cycles to run maxCycle = 10 ################################## #main code goes here #init main operators for first run #overlap #S = Integrals.buildOverlap(basis) #electron KE T = Integrals.buildKE(basis) #nuclear electron coloumb attraction #Vext = Integrals.buildNuclearAttraction(basis, system) #electron electron repulsion matrix #G = Integrals.buildElectronRepulsion(basis) #print(G) #print("---------") #print(Vext) print("---------") print(T) #print("---------")