def gen_cre_linkstr(strs, norb, nelec):
'''Given intermediates, the link table to generate input strs
'''
if nelec == norb:
return None
inter = []
for str0 in strs:
vir = [i for i in range(norb) if not str0 & (1 << i)]
for i in vir:
inter.append(str0 | (1 << i))
inter = sorted(set(inter))
addrs = dict(zip(strs, range(len(strs))))
link_index = numpy.zeros((len(inter), nelec + 1, 4), dtype=numpy.int32)
for i1, str1 in enumerate(inter):
occ = [i for i in range(norb) if str1 & (1 << i)]
k = 0
for i in occ:
str0 = str1 ^ (1 << i)
if str0 in addrs:
sign = cistring.des_sign(i, str1)
link_index[i1, k] = (i, 0, addrs[str0], sign)
k += 1
return link_index
def gen_cre_linkstr(strs, norb, nelec):
'''Given intermediates, the link table to generate input strs
'''
if nelec == norb:
return None
inter = []
for str0 in strs:
vir = [i for i in range(norb) if not str0 & (1<<i)]
for i in vir:
inter.append(str0 | (1<<i))
inter = sorted(set(inter))
addrs = dict(zip(strs, range(len(strs))))
link_index = numpy.zeros((len(inter),nelec+1,4), dtype=numpy.int32)
for i1, str1 in enumerate(inter):
occ = [i for i in range(norb) if str1 & (1<<i)]
k = 0
for i in occ:
str0 = str1 ^ (1<<i)
if str0 in addrs:
sign = cistring.des_sign(i, str1)
link_index[i1,k] = (i, 0, addrs[str0], sign)
k += 1
return link_index