示例#1
0
#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("---------")