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h4.py
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h4.py
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import tequila as tq
import numpy
from utils import Rot, Corr, GNM, gem_fast
"""
Compute the data from Fig.1 in the paper
uses accelerated structures
should take ~30 seconds
"""
data1 = {}
data2 = {}
# define the molecule
# rectangular
geometry1 = "H 1.5 0.0 0.0\nH 0.0 0.0 0.0\nH 1.5 0.0 1.5\nH 0.0 0.0 1.5"
# linear
geometry2 = "H 0.0 0.0 0.0\nH 0.0 0.0 1.5\nH 0.0 0.0 3.0\nH 0.0 0.0 4.5"
mol = tq.Molecule(geometry=geometry1, basis_set="sto-6g")
# replace with "orthonormalize_basis_orbitals()" for tq.version < 1.8.4
mol = mol.use_native_orbitals()
H = mol.make_hamiltonian()
# exact ground state energy
fci = mol.compute_energy("fci")
# define the graphs
edges1 = [(0,1),(2,3)]
edges2 = [(0,2),(1,3)]
edges3 = [(0,3),(1,2)]
graphs = [edges1, edges2, edges3]
# define the circuits to generate the basis
circuits = []
rot_circuits = []
spa_circuits = []
wfns = []
for i,edges in enumerate(graphs):
U = mol.make_ansatz(name="SPA", edges=edges, label="G{}".format(i))
spa_circuits.append(U)
UR = tq.QCircuit()
for e in edges:
UR += Rot(e,mol,i)
rot_circuits.append(UR)
circuits.append(U+UR)
# pre-optimize the circuits
variables_preopt = {}
energies = []
for U in circuits:
E = tq.ExpectationValue(U=U, H=H)
result = tq.minimize(E, silent=True)
variables_preopt = {**variables_preopt, **result.variables}
energies.append(result.energy)
wfn = tq.simulate(U, variables=result.variables)
wfns.append(wfn)
best = min(energies)
data1[(1,0)]=best
variables = {**variables_preopt}
# compute static energies with the pre-optimized basis
v,vv = gem_fast(circuits=circuits[:2], variables=variables, H=H)
data1[(2,0)]=v[0]
v,vv = gem_fast(circuits=circuits[:3], variables=variables, H=H)
data1[(3,0)]=v[0]
# relax circuit parameters
v,vv,variables = GNM(circuits=circuits[:2], variables=variables, H=H, silent=True, M=1)
data1[(2,1)]=v[0]
v,vv,variables = GNM(circuits=circuits[:3], variables=variables, H=H, silent=True, M=1)
data1[(3,1)]=v[0]
v,vv,variables = GNM(circuits=circuits[:2], variables=variables, H=H, silent=True)
data1[(2,2)]=v[0]
v,vv,variables = GNM(circuits=circuits[:3], variables=variables, H=H, silent=True, M=2)
data1[(3,2)]=v[0]
v,vv,variables = GNM(circuits=circuits[:3], variables=variables, H=H, silent=True)
data1[(3,3)]=v[0]
# add more freedeom in orbital rotations
# this is G(N,M)+UR
for i in range(len(circuits)):
e0 = graphs[i][0]
e1 = graphs[i][1]
UR = Rot((e0[0],e1[0]),mol,i)
UR+= Rot((e0[1],e1[1]),mol,i)
UR+= Rot((e0[0],e1[1]),mol,i)
circuits[i] += UR
# reset variables to pre-opt
variables=variables_preopt
# relax circuit parameters
v,vv,variables = GNM(circuits=circuits[:1], variables=variables, H=H, silent=True, M=1)
data2[(1,0)]=v[0]
v,vv,variables = GNM(circuits=circuits[:2], variables=variables, H=H, silent=True, M=1)
data2[(2,1)]=v[0]
v,vv,variables = GNM(circuits=circuits[:3], variables=variables, H=H, silent=True, M=1)
data2[(3,1)]=v[0]
v,vv,variables = GNM(circuits=circuits[:2], variables=variables, H=H, silent=True)
data2[(2,2)]=v[0]
v,vv,variables = GNM(circuits=circuits[:3], variables=variables, H=H, silent=True, M=2)
data2[(3,2)]=v[0]
v,vv,variables = GNM(circuits=circuits[:3], variables=variables, H=H, silent=True)
data2[(3,3)]=v[0]
print("\n\nFinished!\n\n")
print("G(N,M) errors:")
for k,v in data1.items():
error = abs(fci-v)
print("G({},{}): {:+2.5f}".format(k[0],k[1],error))
print("G(N,M)+UR errors:")
for k,v in data2.items():
error = abs(fci-v)
print("G({},{})+UR: {:+2.5f}".format(k[0],k[1],error))