def find_all_path(start_node, end_node, dist):
try:
global __obj_data__
global __shortest_path__
global __total_paths__
global __number_of_paths_to_print__
ret_value = -1
# if __number_of_paths_to_print__ <= 0:
# return -1
if __obj_data__ is None:
__obj_data__ = get_obj_data()
temp_index = __obj_data__.node_name_list.index(start_node)
__obj_data__.node_list[temp_index].is_blocked = True
# __obj_data__.node_list[temp_index].dist = dist
__obj_data__.graph_stack.append(__obj_data__.node_list[temp_index])
if start_node == end_node:
if __shortest_path__[1] == -1 or __shortest_path__[1] > dist:
__shortest_path__[1] = dist
__shortest_path__[3] += 1
__number_of_paths_to_print__ -= 1
__total_paths__ += 1
return 2
if dist == 0:
__shortest_path__[0] = temp_index
temps = __obj_data__.graph[temp_index]
all_indexes = [idx for idx, x in enumerate(temps) if x == 1]
for item in all_indexes:
if not __obj_data__.node_list[item].is_blocked:
temp_dist = find_distance(__obj_data__.node_list[temp_index],
__obj_data__.node_list[item])
dist += temp_dist
__obj_data__.node_list[item].dist = temp_dist
ret_value = find_all_path(__obj_data__.node_name_list[item],
end_node, dist)
if ret_value == 2 and __number_of_paths_to_print__ >= 0:
print("\nPath " + str(__total_paths__))
print_stack_paths(
__obj_data__.graph_stack,
__obj_data__.node_name_list[__shortest_path__[0]]
)
print(__obj_data__.node_name_list[__shortest_path__[0]] +
" ------ Overall -----> " +
__obj_data__.node_name_list[item] + " : " + str(dist))
if __shortest_path__[2] == 0 or \
__shortest_path__[1] < __shortest_path__[2]:
__shortest_path__[2] = __shortest_path__[1]
if ret_value == 2:
__obj_data__.node_list[item].is_blocked = False
__obj_data__.graph_stack.pop()
dist -= temp_dist
__obj_data__.node_list[temp_index].is_blocked = False
__obj_data__.graph_stack.pop()
return -1
except Exception as e:
raise Exception("Something went wrong. " + str(e))
def calculate_current_and_total_and_distance(index, parent_index):
dist = 0
try:
global __obj_data__
current_node = __obj_data__.node_list[index]
dist = __obj_data__.node_list[parent_index].curr_dist + \
find_distance(__obj_data__.node_list[parent_index],
current_node) + \
current_node.estimate
except Exception as e:
raise Exception("Something went wrong. " + str(e))
return dist
def calculate_straight_line_distance(end_node):
try:
global __obj_data__
end_node_details = None
for each_node in __obj_data__.node_list:
if each_node.name == end_node:
end_node_details = each_node
break
for each_node in __obj_data__.node_list:
each_node.estimate = find_distance(each_node, end_node_details)
except Exception as e:
raise Exception("Something went wrong. " + str(e))
NE = 0 #this is the total no of electron
for i in range(len(ATOM_SYMBOL)):
k = no_of_e(ATOM_SYMBOL[i])
NE += k
print('Total no of electron is ' + str(NE))
#calculate the nuclear repulsion energy
E_nuc = 0.0
for i in range(NATOM):
for j in range(0, i):
Z_a = no_of_e(ATOM_SYMBOL[i])
Z_b = no_of_e(ATOM_SYMBOL[j])
R_ab = find_distance(GEOM[i], GEOM[j])
print(R_ab)
E_nuc += (Z_a * Z_b) / R_ab
print('Nuclear repulsion energy ' + str(E_nuc) + ' a.u.')
#basis set dimension
nbasis = 7
#Read one electron integrals
# Reads s
S = file_read_1e('s.dat', nbasis)
# read V
V = file_read_1e('v.dat', nbasis)
#read T
T = file_read_1e('t.dat', nbasis)