def main():
"""
Main Learning network using dynamic graph
:return: Plot or No return
"""
# Read data from built-in function or xyz file depending on OS
sysStr = platform.system()
if sysStr == 'Windows':
# Windows does not support SCF, using H2_generator instead
print('Molecule data will be read from built-in function')
_H, _, N = H2_generator()
print('Read Process Finished')
elif sysStr in ('Linux', 'Darwin'):
# for linux only
from paddle_quantum.VQE.chemistrygen import read_calc_H
# Harmiltonian and cnot module preparing, must be executed under Linux
# Read the H2 molecule data
print('Molecule data will be read from h2.xyz')
_H, _, N = read_calc_H(geo_fn='h2.xyz')
print('Read Process Finished')
else:
print("Don't support this OS.")
Paddle_VQE(_H, N)
benchmark_result()
def benchmark_result():
"""
benchmark using numpy
"""
# Read H and calc using numpy
sysStr = platform.system()
if sysStr == 'Windows':
# Windows does not support SCF, using H2_generator instead
print('Molecule data will be read from built-in function')
_H, _, _ = H2_generator()
print('Read Process Finished')
elif sysStr == 'Linux' or sysStr == 'Darwin':
# for linux only
from paddle_quantum.VQE.chemistrygen import read_calc_H
# Harmiltonian and cnot module preparing, must be executed under Linux
# Read the H2 molecule data
print('Molecule data will be read from h2.xyz')
_H, _, _ = read_calc_H(geo_fn='h2.xyz')
print('Read Process Finished')
else:
print("Don't support this os.")
# plot
x1 = numpy.load('./output/summary_data.npz')
eig_val, eig_state = numpy.linalg.eig(_H)
min_eig_H = numpy.min(eig_val)
min_loss = numpy.ones([len(x1['iter'])]) * min_eig_H
plt.figure(1)
func1, = plt.plot(x1['iter'],
x1['energy'],
alpha=0.7,
marker='',
linestyle="--",
color='m')
func_min, = plt.plot(x1['iter'],
min_loss,
alpha=0.7,
marker='',
linestyle=":",
color='b')
plt.xlabel('Number of iteration')
plt.ylabel('Energy (Ha)')
plt.legend(
handles=[func1, func_min],
labels=[
r'$\left\langle {\psi \left( {\bf{\theta }} \right)} '
r'\right|H\left| {\psi \left( {\bf{\theta }} \right)} \right\rangle $',
'Minimum energy',
],
loc='best')
# output the picture
plt.show()