Exemple #1
0
def spawn(dets_p, dets_c, key_p, spawn_map, tau, update_spawn_map_flag):
	"""Spawning of all parents on the determinant indexed by key_p."""
	
	# Spawning.
	p_sign = (dets_p[key_p].value > 0)
	p_u_num = abs(dets_p[key_p].value)
	count = 0
	
	for count in range(p_u_num):
		# Single or double excitation.
		rand_val = random.random()
		if rand_val < ctrl_panel.single_prob:
			# Single excitation.
			orbs_p, key_c, sign, p_gen, orbs_diff = key_ops.single_excite(key_p)
			p_sing_or_doub = ctrl_panel.single_prob
		else:
			# Double excitation.
			orbs_p, key_c, sign, p_gen, orbs_diff = key_ops.double_excite(key_p)
			p_sing_or_doub = 1 - ctrl_panel.single_prob
		mat_element = integrals.sandwich(orbs_p, orbs_diff)
		if not sign:
			# Accounts for a possible negative sign from permuting the spawned determinant.
			mat_element = -mat_element
		prob = tau * mat_element / p_gen / p_sing_or_doub
		
		# Gets the sign of children.
		if prob < 0:
			c_sign = p_sign
			prob = -prob
		else:
			c_sign = not p_sign
		
		c_num = int(prob)
		# At least we have c_num children.
		
		prob_frac = prob - c_num
		rand_val = random.random()
		if rand_val < prob_frac:
			# One more child.
			c_num += 1
		
		if c_num != 0:
			# Add c_num children to the list.
			if not c_sign:
				c_num = -c_num
			if key_c in dets_c:
				dets_c[key_c].value += c_num
				if dets_c[key_c].value == 0:
					del dets_c[key_c]
				else:
					dets_c[key_c].flag = dets_p[key_p].flag
			else:
				dets_c[key_c] =  det.Det(c_num, dets_p[key_p].flag)
			if update_spawn_map_flag:
				key_index_p = ctrl_panel.key_list.index(key_p)
				spawn_map[key_index_p][ctrl_panel.key_list.index(key_c)] += abs(c_num)
Exemple #2
0
def spawn(dets_p, dets_c, key_p, tau):
	"""Spawning of all parents on the determinant indexed by $key_p$."""
	
	# Spawning.
	p_sign = (dets_p[key_p].value > 0)
	p_u_num = abs(dets_p[key_p].value)
	count = 0
	
	for count in range(p_u_num):
		# Single or double excitation.
		rand_val = random.random()
		if rand_val < gl_consts.single_prob:
			# Single excitation.
			orbs_p, key_c, sign, p_gen, orbs_diff = key_ops.single_excite(key_p)
			p_sing_or_doub = gl_consts.single_prob
		else:
			# Double excitation.
			orbs_p, key_c, sign, p_gen, orbs_diff = key_ops.double_excite(key_p)
			p_sing_or_doub = 1 - gl_consts.single_prob
		mat_element = black_box.sandwich(orbs_p, orbs_diff)
		if not sign:
			# Accounts for a possible negative sign from permuting the spawned determinant.
			mat_element = -mat_element
		prob = tau * mat_element / p_gen / p_sing_or_doub
		
		# Gets the sign of children.
		if prob < 0:
			c_sign = p_sign
			prob = -prob
		else:
			c_sign = not p_sign
		
		c_num = int(prob)
		# At least we have $c_num$ children.
		
		prob_frac = prob - c_num
		rand_val = random.random()
		if rand_val < prob_frac:
			# One more child.
			c_num += 1
		
		if c_num != 0:
			# Add $c_num$ children to the list.
			if not c_sign:
				c_num = -c_num
			if key_c in dets_c:
				dets_c[key_c].value += c_num
				if dets_c[key_c].value == 0:
					del dets_c[key_c]
				else:
					dets_c[key_c].flag = dets_p[key_p].flag
			else:
				dets_c[key_c] =  det.Det(c_num, dets_p[key_p].flag)