def __init__(s, h, V, m, rho=None, Delta=None, tol=10**-7):
s.h = h
s.V = V
s.m = m
s.n = h.shape[0]
s.tol = tol
s.app_pot = 0.
s.mu = 0. #each time we re-calc applied potentials, we'll keep track of the total with mu
if rho is None: #generate HF density matrix instead
hart = hf.HF(h, V, m, scf='diis')
s.rho = hart.get_rho()
s.E_hf = hart.e / s.n
print "HF energy: ", s.E_hf
else:
s.rho = rho
if Delta is None: #just set to 0's, as it would be for HF solution
s.Delta = np.zeros((s.n, s.n))
else:
s.Delta = Delta
s.F = hf.HF.genFock(s.rho, s.h, s.V)
s.H = np.zeros((2 * s.n, 2 * s.n))
s.H[:s.n, :s.n] = s.F
s.H[s.n:, s.n:] = -s.F
s.H[:s.n, s.n:] = s.Delta
s.H[s.n:, :s.n] = -s.Delta
s.G = s.genG(s.H)
def __init__(s, h, V, m, rho=None, Delta=None):
s.h = h
s.V = V
s.m = m
s.n = h.shape[0]
if rho is None: #generate HF density matrix instead
hart = hf.HF(h, V, m)
s.rho = hart.get_rho()
print hart.e / s.n
else:
s.rho = rho
if Delta is None: #just set to 0's, as it would be for HF solution
s.Delta = np.zeros((s.n, s.n))
else:
s.Delta = Delta
s.F = hf.HF.genFock(s.rho, s.h, s.V)
s.H = s.genH(s.F, s.Delta)
s.G = s.genG(s.H)
def C2():
return C2
if __name__ == "__main__":
n = 12
m = 4
U = 2.
nf = 2
# h,V = randHV(n,U=U,scale=0.0)
h,V = coulV(n,U=U,cutoff=2)
print "Beginning HF"
hart = hf.HF(h,V,m)
psi = hart.get_Cocc()
rho = hart.get_rho()
F = hart.F
print np.trace(np.dot(rho,h+F))/n
print "HF energy:"
print hart.get_energy()/n
#make a list of range(nf) that tile n
fraglist = []
for i in range(n//nf): #assumes n divisible by nf
fraglist.append(range(nf*i,nf*(1+i)))
e_list1 = []; e_list2 = []; e_list3 = []
for frag_sites in fraglist:
V[i, i, i, i] = U
return V
n = 12
m = 6
U = 0.
nf = 2
V = V_hubbard(n, U)
h = np.diag(np.ones(n - 1), 1)
h[0, -1] = -1
h += h.T
h *= -1
hart = hf.HF(h, V, m)
psi = hart.get_Cocc()
rho = hart.get_rho()
print hart.get_energy() / n
print hf_energy(h, V, rho) / n
M = psi[:nf, :]
S_M = np.dot(M.T, M)
u, s, v = np.linalg.svd(M)
C = psi.dot(v.T)
T = np.zeros((n, 2 * nf))
T[:nf, :nf] = C[:nf, :nf]
T[nf:, nf:] = C[nf:, :nf]
Tc = C[:, nf:]
