def test():
r = 1.5
geometry = [('H', (0,0,1*r)), ('H', (0,0,2*r)), ('H', (0,0,3*r)), ('H', (0,0,4*r))]
charge = 0
spin = 0
basis = 'sto-3g'
[n_orb, n_a, n_b, h, g, mol, E_nuc, E_scf, C, S] = pyscf_helper.init(geometry,charge,spin,basis)
print(" n_orb: %4i" %n_orb)
print(" n_a : %4i" %n_a)
print(" n_b : %4i" %n_b)
sq_ham = pyscf_helper.SQ_Hamiltonian()
sq_ham.init(h, g, C, S)
print(" HF Energy: %12.8f" %(E_nuc + sq_ham.energy_of_determinant(range(n_a),range(n_b))))
ehf = E_nuc + sq_ham.energy_of_determinant(range(n_a),range(n_b))
assert(abs(ehf - -1.82913741) < 1e-7)
fermi_ham = sq_ham.export_FermionOperator()
hamiltonian = openfermion.transforms.get_sparse_operator(fermi_ham)
s2 = vqe_methods.Make_S2(n_orb)
#build reference configuration
occupied_list = []
for i in range(n_a):
occupied_list.append(i*2)
for i in range(n_b):
occupied_list.append(i*2+1)
print(" Build reference state with %4i alpha and %4i beta electrons" %(n_a,n_b), occupied_list)
reference_ket = scipy.sparse.csc_matrix(openfermion.jw_configuration_state(occupied_list, 2*n_orb)).transpose()
[e,v] = scipy.sparse.linalg.eigsh(hamiltonian.real,1,which='SA',v0=reference_ket.todense())
for ei in range(len(e)):
S2 = v[:,ei].conj().T.dot(s2.dot(v[:,ei]))
print(" State %4i: %12.8f au <S2>: %12.8f" %(ei,e[ei]+E_nuc,S2))
fermi_ham += FermionOperator((),E_nuc)
pyscf.molden.from_mo(mol, "full.molden", sq_ham.C)
# Francesco, change this to singlet_GSD() if you want generalized singles and doubles
pool = operator_pools.singlet_SD()
pool.init(n_orb, n_occ_a=n_a, n_occ_b=n_b, n_vir_a=n_orb-n_a, n_vir_b=n_orb-n_b)
[e,v,params] = vqe_methods.adapt_vqe(fermi_ham, pool, reference_ket, theta_thresh=1e-9)
print(" Final ADAPT-VQE energy: %12.8f" %e)
print(" <S^2> of final state : %12.8f" %(v.conj().T.dot(s2.dot(v))[0,0].real))
assert(abs(-1.99471290 - e) < 1e-7)
import vqe_methods
import operator_pools
import sys
r = 2.684
geometry = [('H', (0, 0, -r)), ('Be', (0, 0, 0)), ('H', (0, 0, r))]
filename = "beh2_r2684_random01_sd.out"
sys.stdout = open(filename, 'w')
vqe_methods.test_random(geometry, pool=operator_pools.singlet_SD(), seed=1)
import vqe_methods
import operator_pools
import sys
r = 2.684
geometry = [('H', (0, 0, -r)), ('Be', (0, 0, 0)), ('H', (0, 0, r))]
filename = "beh2_r2684_lex_sd.out"
sys.stdout = open(filename, 'w')
vqe_methods.test_lexical(geometry, pool=operator_pools.singlet_SD())
import vqe_methods
import operator_pools
import sys
r = 2.684
geometry = [('H', (0, 0, -r)), ('Be', (0, 0, 0)), ('H', (0, 0, r))]
filename = "beh2_r2684_adapt_sd.out"
sys.stdout = open(filename, 'w')
vqe_methods.adapt_vqe(geometry,
pool=operator_pools.singlet_SD(),
adapt_thresh=1e-7)
import vqe_methods
import operator_pools
r = 1.5
geometry = [('H', (0, 0, 1 * r)), ('H', (0, 0, 2 * r)), ('H', (0, 0, 3 * r)),
('H', (0, 0, 4 * r)), ('H', (0, 0, 5 * r)), ('H', (0, 0, 6 * r))]
vqe_methods.adapt_vqe(geometry, pool=operator_pools.singlet_SD())
#Thetas
parameters = [0] * pool.n_ops
pool.generate_SparseMatrix()
ucc = UCC(hamiltonian, pool.spmat_ops, reference_ket, parameters)
opt_result = scipy.optimize.minimize(ucc.energy,
parameters,
options={
'gtol': 1e-6,
'disp': True
},
method='BFGS',
callback=ucc.callback)
print(" Finished: %20.12f" % ucc.curr_energy)
parameters = opt_result['x']
for p in parameters:
print(p)
if __name__ == "__main__":
r = 1.5
geometry = [('H', (0, 0, 1 * r)), ('H', (0, 0, 2 * r)),
('H', (0, 0, 3 * r)), ('H', (0, 0, 4 * r))]
vqe_methods.ucc(geometry, pool=operator_pools.singlet_SD())
#vqe_methods.adapt_vqe(geometry,pool = operator_pools.singlet_SD())
#vqe_methods.adapt_vqe(geometry,pool = operator_pools.singlet_GSD())
