def gen_key_list():
"""Creates keys of all the determinants."""
orb_num = integrals.para_list[2]
e_num = integrals.para_list[3]
dets_p = {}
dets_c = {}
spatial_orbs_list = []
key_list = []
# Creates all spatial orbital occupations.
add_digit(0, orb_num, e_num/2, [], spatial_orbs_list)
for sp_orbs_i in spatial_orbs_list:
for sp_orbs_j in spatial_orbs_list:
sym = 0
for orb_i in sp_orbs_i:
sym ^= integrals.sym_tuple[orb_i]
for orb_j in sp_orbs_j:
sym ^= integrals.sym_tuple[orb_j]
if sym == 0:
# Only picks out those determinants with the correct symmetry.
sp_orbs_temp = sp_orbs_j[:]
for k in range(e_num/2):
sp_orbs_temp[k] += orb_num
orbs = tuple(sp_orbs_temp + sp_orbs_i) # Creates all spin orbital occupations.
key = key_ops.orbs_2_key(orbs)
key_list.append(key)
return key_list
def gen_matrix():
"""Creates a MATLAB file of the full Hamiltonian as a sparse matrix."""
dets_p = {}
dets_c = {}
spatial_orbs_list = []
key_list = []
for i in range(0, 8):
for j in range(i+1, 8):
for k in range(j+1, 8):
spatial_orbs_list.append([k, j, i])
for sp_orbs_i in spatial_orbs_list:
for sp_orbs_j in spatial_orbs_list:
sp_orbs_temp = sp_orbs_j[:]
for k in range(3):
sp_orbs_temp[k] += 8
orbs = tuple(sp_orbs_temp + sp_orbs_i)
key = key_ops.orbs_2_key(orbs)
key_list.append(key)
for key in key_list:
dets_c[key] = det.Det(1, True)
det_ops.merge(dets_p, dets_c)
f = open('matrix_m8n6.m', 'w')
f.write('data = [')
for i in range(len(key_list)):
key_i = key_list[i]
for j in range(len(key_list)):
key_j = key_list[j]
orbs_i, sign, orbs_diff = key_ops.difference(key_i, key_j)
if orbs_i != None:
entry = black_box.sandwich(orbs_i, orbs_diff)
if entry == 0:
continue
elif not sign:
entry = -entry
f.write(str(i+1))
f.write(' ')
f.write(str(j+1))
f.write(' ')
f.write('{0:.4f}'.format(entry))
f.write(' ')
f.write('];\r\ndata = reshape(data, 3, length(data)/3);\r\ni = data(1,:);\r\nj = data(2,:);\r\n')
f.write('s = data(3,:);\r\nH = sparse(i,j,s);\r\neig_vals = eigs(H);\r\ngnd = min(eig_vals);')
f.close()
return dets_p
