def run():
"""Main FCIQMC function."""
# Initialization.
bit_num = integrals.para_list[0]
chunk_num = integrals.para_list[1]
change_shift_crit_num = ctrl_panel.change_shift_crit_num
init_walker_num = ctrl_panel.init_walker_num
max_iter_num = ctrl_panel.max_iter_num
damping = ctrl_panel.damping
ref_key = ctrl_panel.ref_key
shift = ctrl_panel.init_shift
tau = ctrl_panel.tau
change_shift_step = ctrl_panel.change_shift_step
update_plots_step = ctrl_panel.update_plots_step
exact_corr = ctrl_panel.exact_corr
aver_flag = False
change_shift_flag = False
aver_numer = 0
aver_denom = 1
aver_shift = 0
aver_times = 0
old_w_num = change_shift_crit_num
old_shift = shift
w_num = init_walker_num
dets_p = dict({ref_key : det.Det(w_num, True)})
dets_p[ref_key].diag_entry = 0
dets_p_old = {}
for key in dets_p:
dets_p_old[key] = det.Det(dets_p[key].value, True)
key_list = test.gen_key_list()
aver_iter_num_list = []
aver_proj_list = []
aver_shift_list = []
shift_list = []
init_w_num_list = []
iter_num_list = []
log_init_w_num_list = []
log_w_num_list = []
proj_list = []
w_num_list = []
# Figure 0: walker number in log.
init_figure(0, [0, 20] + ctrl_panel.y_axis_log_w_num_plot, 'Iteration', 'Log of walker number')
# Figure 1: walker number.
init_figure(1, [0, 20, 0, w_num*1.2], 'Iteration', 'Walker number')
# Figure 2: energy.
init_figure(2, [0, 20] + ctrl_panel.y_axis_energy_plot, 'Iteration', 'Energy')
# Figure 3: |Psi(t)>.
init_figure(3, [0, len(key_list)] + ctrl_panel.y_axis_eig_vec_plot, 'Dimension', 'Value')
for iter_num in range(1, max_iter_num+1):
det_ops.single_step(dets_p, tau, shift)
w_num = det_ops.count_u_num(dets_p)
init_w_num = abs(dets_p[ref_key].value)
if iter_num % update_plots_step == 0:
iter_num_list.append(iter_num)
log_w_num_list.append(math.log(w_num))
log_init_w_num_list.append(math.log(init_w_num))
# Figure 0: walker number.
plt.figure(0)
plt.clf()
plt.axis([0, iter_num] + ctrl_panel.y_axis_log_w_num_plot)
# Draws log of walker number.
draw_curve(iter_num_list, log_w_num_list, 'b')
draw_curve(iter_num_list, log_init_w_num_list, 'r')
plt.xlabel('Iteration')
plt.ylabel('Log of walker number')
plt.pause(0.01)
w_num_list.append(w_num)
init_w_num_list.append(init_w_num)
# Figure 1: walker number.
plt.figure(1)
plt.clf()
plt.axis([0, iter_num, 0, w_num*1.2])
# Draws walker number.
draw_curve(iter_num_list, w_num_list, 'b')
draw_curve(iter_num_list, init_w_num_list, 'r')
plt.xlabel('Iteration')
plt.ylabel('Walker number')
plt.pause(0.01)
shift_list.append(shift)
numer, denom = det_ops.corr_by_proj(dets_p, ref_key)
proj_energy = numer / denom
proj_list.append(proj_energy)
if aver_flag:
aver_iter_num_list.append(iter_num)
aver_shift_list.append(aver_shift)
aver_proj_list.append(aver_proj)
# Figure 2: correlation energy.
plt.figure(2)
plt.clf()
plt.axis([0, iter_num] + ctrl_panel.y_axis_energy_plot)
# Draws shift.
draw_curve([0, max_iter_num], [exact_corr, exact_corr], 'k')
draw_curve(iter_num_list, shift_list, 'b')
draw_curve(iter_num_list, proj_list, 'r')
draw_curve(aver_iter_num_list, aver_shift_list, 'c')
draw_curve(aver_iter_num_list, aver_proj_list, 'm')
plt.xlabel('Iteration')
plt.ylabel('Energy')
plt.pause(0.01)
vec = det_ops.dets_2_vec(key_list, dets_p)
# Figure 3: |Psi(t)>.
plt.figure(3)
plt.clf()
plt.axis([0, len(key_list)] + ctrl_panel.y_axis_eig_vec_plot)
# Draws eigenvector.
draw_curve(range(1, len(vec)+1), vec, 'b')
plt.xlabel('Dimension')
plt.ylabel('Value')
plt.pause(0.01)
# ref_key_cand = det_ops.find_ref(dets_p);
print iter_num, w_num, dets_p[ref_key].value, shift, proj_energy
if (not change_shift_flag) and w_num > change_shift_crit_num:
change_shift_flag = True
shift = proj_energy
crit_iter_num = iter_num
if change_shift_flag:
if iter_num % change_shift_step == 0:
correction = -damping / change_shift_step / tau \
* math.log(w_num / float(old_w_num))
shift += correction
old_w_num = w_num
if (not aver_flag) and (iter_num - crit_iter_num) > ctrl_panel.wait_for_aver_num:
if abs(shift - old_shift) < 0.02:
aver_flag = True
if aver_flag:
aver_shift = (aver_shift*aver_times+shift) / (aver_times+1)
aver_numer = (aver_numer*aver_times+numer) / (aver_times+1)
aver_denom = (aver_denom*aver_times+denom) / (aver_times+1)
aver_proj = aver_numer / aver_denom
aver_times += 1
old_shift = shift
"""
# Figure 3: Derivative of log(w_num).
s_log_w_num_list = smooth(log_w_num_list, 2)
d_log_w_num_list = derivative(s_log_w_num_list, 2)
f3 = plt.figure(3)
plt.axis([0, max_iter_num, -0.1, 0.2])
plt.ion()
plt.clf()
draw_curve(iter_num_list[:len(s_log_w_num_list)], s_log_w_num_list, 'b')
draw_curve(iter_num_list[:len(d_log_w_num_list)], d_log_w_num_list, 'r')
plt.xlabel('Iteration')
plt.ylabel('Derivative of log(w_num)')
plt.show()
"""
return aver_shift, aver_proj, dets_p, vec